1-[3-(azepan-1-ylsulfonyl)phenyl]-2-[[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]amino]ethanone

C23H25ClN4O3S3 — CID 110829132

About 1-[3-(azepan-1-ylsulfonyl)phenyl]-2-[[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]amino]ethanone

1-[3-(azepan-1-ylsulfonyl)phenyl]-2-[[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]amino]ethanone (PubChem CID 110829132) has the molecular formula C23H25ClN4O3S3 and a molecular weight of 537.13 g/mol. Its IUPAC name is 1-[3-(azepan-1-ylsulfonyl)phenyl]-2-[[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]amino]ethanone.

Molecular Properties

• Compound Name: 1-[3-(azepan-1-ylsulfonyl)phenyl]-2-[[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]amino]ethanone
• PubChem CID: 110829132
• Molecular Formula: C23H25ClN4O3S3
• Molecular Weight: 537.13 g/mol
• Exact Mass: 536.08
• IUPAC Name: 1-[3-(azepan-1-ylsulfonyl)phenyl]-2-[[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]amino]ethanone
• SMILES: O=C(CNc1nnc(SCc2ccc(Cl)cc2)s1)c1cccc(S(=O)(=O)N2CCCCCC2)c1
• InChI: InChI=1S/C23H25ClN4O3S3/c24-19-10-8-17(9-11-19)16-32-23-27-26-22(33-23)25-15-21(29)18-6-5-7-20(14-18)34(30,31)28-12-3-1-2-4-13-28/h5-11,14H,1-4,12-13,15-16H2,(H,25,26)
• InChIKey: IXTTTWMBIDVIPD-UHFFFAOYSA-N
• XLogP: 5.34
• TPSA: 92.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.13
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[3-(azepan-1-ylsulfonyl)phenyl]-2-[[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]amino]ethanone?

The IUPAC name of 1-[3-(azepan-1-ylsulfonyl)phenyl]-2-[[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]amino]ethanone (CID 110829132) is 1-[3-(azepan-1-ylsulfonyl)phenyl]-2-[[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]amino]ethanone.

What is the SMILES notation for 1-[3-(azepan-1-ylsulfonyl)phenyl]-2-[[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]amino]ethanone?

The canonical SMILES for 1-[3-(azepan-1-ylsulfonyl)phenyl]-2-[[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]amino]ethanone is O=C(CNc1nnc(SCc2ccc(Cl)cc2)s1)c1cccc(S(=O)(=O)N2CCCCCC2)c1.

What is the InChIKey of 1-[3-(azepan-1-ylsulfonyl)phenyl]-2-[[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]amino]ethanone?

The InChIKey is IXTTTWMBIDVIPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClN4O3S3/c24-19-10-8-17(9-11-19)16-32-23-27-26-22(33-23)25-15-21(29)18-6-5-7-20(14-18)34(30,31)28-12-3-1-2-4-13-28/h5-11,14H,1-4,12-13,15-16H2,(H,25,26).

What are the key properties of 1-[3-(azepan-1-ylsulfonyl)phenyl]-2-[[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]amino]ethanone?

1-[3-(azepan-1-ylsulfonyl)phenyl]-2-[[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]amino]ethanone has a molecular weight of 537.13 g/mol, XLogP of 5.34, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(azepan-1-ylsulfonyl)phenyl]-2-[[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]amino]ethanone is sourced from PubChem (CID 110829132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).