N-(benzenesulfonyl)-2-[4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-1-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)piperazin-2-yl]acetamide

C28H28ClN5O6S4 — CID 139897879

About N-(benzenesulfonyl)-2-[4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-1-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)piperazin-2-yl]acetamide

N-(benzenesulfonyl)-2-[4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-1-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)piperazin-2-yl]acetamide (PubChem CID 139897879) has the molecular formula C28H28ClN5O6S4 and a molecular weight of 694.28 g/mol. Its IUPAC name is N-(benzenesulfonyl)-2-[4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-1-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)piperazin-2-yl]acetamide.

Molecular Properties

• Compound Name: N-(benzenesulfonyl)-2-[4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-1-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)piperazin-2-yl]acetamide
• PubChem CID: 139897879
• Molecular Formula: C28H28ClN5O6S4
• Molecular Weight: 694.28 g/mol
• Exact Mass: 693.06
• IUPAC Name: N-(benzenesulfonyl)-2-[4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-1-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)piperazin-2-yl]acetamide
• SMILES: CN1CCc2nc(C(=O)N3CCN(S(=O)(=O)c4cc5ccc(Cl)cc5s4)CC3CC(=O)NS(=O)(=O)c3ccccc3)sc2C1
• InChI: InChI=1S/C28H28ClN5O6S4/c1-32-10-9-22-24(17-32)42-27(30-22)28(36)34-12-11-33(44(39,40)26-13-18-7-8-19(29)14-23(18)41-26)16-20(34)15-25(35)31-43(37,38)21-5-3-2-4-6-21/h2-8,13-14,20H,9-12,15-17H2,1H3,(H,31,35)
• InChIKey: KZFFCXYUTBZRBH-UHFFFAOYSA-N
• XLogP: 3.41
• TPSA: 137.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	694.28
LogP ≤ 5	3.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-(benzenesulfonyl)-2-[4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-1-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)piperazin-2-yl]acetamide?

The IUPAC name of N-(benzenesulfonyl)-2-[4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-1-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)piperazin-2-yl]acetamide (CID 139897879) is N-(benzenesulfonyl)-2-[4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-1-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)piperazin-2-yl]acetamide.

What is the SMILES notation for N-(benzenesulfonyl)-2-[4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-1-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)piperazin-2-yl]acetamide?

The canonical SMILES for N-(benzenesulfonyl)-2-[4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-1-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)piperazin-2-yl]acetamide is CN1CCc2nc(C(=O)N3CCN(S(=O)(=O)c4cc5ccc(Cl)cc5s4)CC3CC(=O)NS(=O)(=O)c3ccccc3)sc2C1.

What is the InChIKey of N-(benzenesulfonyl)-2-[4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-1-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)piperazin-2-yl]acetamide?

The InChIKey is KZFFCXYUTBZRBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28ClN5O6S4/c1-32-10-9-22-24(17-32)42-27(30-22)28(36)34-12-11-33(44(39,40)26-13-18-7-8-19(29)14-23(18)41-26)16-20(34)15-25(35)31-43(37,38)21-5-3-2-4-6-21/h2-8,13-14,20H,9-12,15-17H2,1H3,(H,31,35).

What are the key properties of N-(benzenesulfonyl)-2-[4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-1-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)piperazin-2-yl]acetamide?

N-(benzenesulfonyl)-2-[4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-1-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)piperazin-2-yl]acetamide has a molecular weight of 694.28 g/mol, XLogP of 3.41, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-(benzenesulfonyl)-2-[4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-1-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)piperazin-2-yl]acetamide is sourced from PubChem (CID 139897879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).