N-[[4-(3-chlorophenyl)-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-4-piperidin-1-ylsulfonylbenzamide

C26H26ClN7O4S3 — CID 4610724

About N-[[4-(3-chlorophenyl)-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-4-piperidin-1-ylsulfonylbenzamide

N-[[4-(3-chlorophenyl)-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-4-piperidin-1-ylsulfonylbenzamide (PubChem CID 4610724) has the molecular formula C26H26ClN7O4S3 and a molecular weight of 632.19 g/mol. Its IUPAC name is N-[[4-(3-chlorophenyl)-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-4-piperidin-1-ylsulfonylbenzamide.

Molecular Properties

• Compound Name: N-[[4-(3-chlorophenyl)-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-4-piperidin-1-ylsulfonylbenzamide
• PubChem CID: 4610724
• Molecular Formula: C26H26ClN7O4S3
• Molecular Weight: 632.19 g/mol
• Exact Mass: 631.09
• IUPAC Name: N-[[4-(3-chlorophenyl)-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-4-piperidin-1-ylsulfonylbenzamide
• SMILES: O=C(CSc1nnc(CNC(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)n1-c1cccc(Cl)c1)Nc1nccs1
• InChI: InChI=1S/C26H26ClN7O4S3/c27-19-5-4-6-20(15-19)34-22(31-32-26(34)40-17-23(35)30-25-28-11-14-39-25)16-29-24(36)18-7-9-21(10-8-18)41(37,38)33-12-2-1-3-13-33/h4-11,14-15H,1-3,12-13,16-17H2,(H,29,36)(H,28,30,35)
• InChIKey: DIAYHSIRABIZNE-UHFFFAOYSA-N
• XLogP: 4.21
• TPSA: 139.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	632.19
LogP ≤ 5	4.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-[[4-(3-chlorophenyl)-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-4-piperidin-1-ylsulfonylbenzamide?

The IUPAC name of N-[[4-(3-chlorophenyl)-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-4-piperidin-1-ylsulfonylbenzamide (CID 4610724) is N-[[4-(3-chlorophenyl)-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-4-piperidin-1-ylsulfonylbenzamide.

What is the SMILES notation for N-[[4-(3-chlorophenyl)-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-4-piperidin-1-ylsulfonylbenzamide?

The canonical SMILES for N-[[4-(3-chlorophenyl)-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-4-piperidin-1-ylsulfonylbenzamide is O=C(CSc1nnc(CNC(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)n1-c1cccc(Cl)c1)Nc1nccs1.

What is the InChIKey of N-[[4-(3-chlorophenyl)-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-4-piperidin-1-ylsulfonylbenzamide?

The InChIKey is DIAYHSIRABIZNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClN7O4S3/c27-19-5-4-6-20(15-19)34-22(31-32-26(34)40-17-23(35)30-25-28-11-14-39-25)16-29-24(36)18-7-9-21(10-8-18)41(37,38)33-12-2-1-3-13-33/h4-11,14-15H,1-3,12-13,16-17H2,(H,29,36)(H,28,30,35).

What are the key properties of N-[[4-(3-chlorophenyl)-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-4-piperidin-1-ylsulfonylbenzamide?

N-[[4-(3-chlorophenyl)-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-4-piperidin-1-ylsulfonylbenzamide has a molecular weight of 632.19 g/mol, XLogP of 4.21, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-(3-chlorophenyl)-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-4-piperidin-1-ylsulfonylbenzamide is sourced from PubChem (CID 4610724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).