General Information of the Compound
| Compound ID |
CP0700230
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| Compound Name |
(S)-N-(2-(2-(2-aminoethoxy)ethoxy)ethyl)-2-(4-(4-chlorophenyl)-2,3,9-trimethyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-6-yl)acetamide
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| Structure |
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| Formula |
C25H31ClN6O3S
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| Molecular Weight |
531.082
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| Canonical SMILES |
Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)NCCOCCOCCN)c1nnc(C)n1-2
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| InChI |
InChI=1S/C25H31ClN6O3S/c1-15-16(2)36-25-22(15)23(18-4-6-19(26)7-5-18)29-20(24-31-30-17(3)32(24)25)14-21(33)28-9-11-35-13-12-34-10-8-27/h4-7,20H,8-14,27H2,1-3H3,(H,28,33)/t20-/m0/s1
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| InChIKey |
WTJMHBMWPMTETL-FQEVSTJZSA-N
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| Physicochemical Property |
"RO5" indicates the cutoff set by lipinski's rule of five: (1) Molecular weight less than 500 Dalton; (2) xlogp less than 5; (3) No more than 5 hbonddonor (Hydrogen Bond Donor Count); (4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count); (5) No more than 10 rotbonds (Rotatable Bond Count). Show/Hide
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