2-[4-(1-benzothiophen-2-ylsulfonyl)-2-oxopiperazin-1-yl]-3-cyclohexyl-N-(1,3-thiazol-2-yl)propanamide

C24H28N4O4S3 — CID 76585028

About 2-[4-(1-benzothiophen-2-ylsulfonyl)-2-oxopiperazin-1-yl]-3-cyclohexyl-N-(1,3-thiazol-2-yl)propanamide

2-[4-(1-benzothiophen-2-ylsulfonyl)-2-oxopiperazin-1-yl]-3-cyclohexyl-N-(1,3-thiazol-2-yl)propanamide (PubChem CID 76585028) has the molecular formula C24H28N4O4S3 and a molecular weight of 532.71 g/mol. Its IUPAC name is 2-[4-(1-benzothiophen-2-ylsulfonyl)-2-oxopiperazin-1-yl]-3-cyclohexyl-N-(1,3-thiazol-2-yl)propanamide.

Molecular Properties

• Compound Name: 2-[4-(1-benzothiophen-2-ylsulfonyl)-2-oxopiperazin-1-yl]-3-cyclohexyl-N-(1,3-thiazol-2-yl)propanamide
• PubChem CID: 76585028
• Molecular Formula: C24H28N4O4S3
• Molecular Weight: 532.71 g/mol
• Exact Mass: 532.13
• IUPAC Name: 2-[4-(1-benzothiophen-2-ylsulfonyl)-2-oxopiperazin-1-yl]-3-cyclohexyl-N-(1,3-thiazol-2-yl)propanamide
• SMILES: O=C(Nc1nccs1)C(CC1CCCCC1)N1CCN(S(=O)(=O)c2cc3ccccc3s2)CC1=O
• InChI: InChI=1S/C24H28N4O4S3/c29-21-16-27(35(31,32)22-15-18-8-4-5-9-20(18)34-22)11-12-28(21)19(14-17-6-2-1-3-7-17)23(30)26-24-25-10-13-33-24/h4-5,8-10,13,15,17,19H,1-3,6-7,11-12,14,16H2,(H,25,26,30)
• InChIKey: SZBGLDCKPNBQAP-UHFFFAOYSA-N
• XLogP: 4.17
• TPSA: 99.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.71
LogP ≤ 5	4.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1-benzothiophen-2-ylsulfonyl)-2-oxopiperazin-1-yl]-3-cyclohexyl-N-(1,3-thiazol-2-yl)propanamide?

The IUPAC name of 2-[4-(1-benzothiophen-2-ylsulfonyl)-2-oxopiperazin-1-yl]-3-cyclohexyl-N-(1,3-thiazol-2-yl)propanamide (CID 76585028) is 2-[4-(1-benzothiophen-2-ylsulfonyl)-2-oxopiperazin-1-yl]-3-cyclohexyl-N-(1,3-thiazol-2-yl)propanamide.

What is the SMILES notation for 2-[4-(1-benzothiophen-2-ylsulfonyl)-2-oxopiperazin-1-yl]-3-cyclohexyl-N-(1,3-thiazol-2-yl)propanamide?

The canonical SMILES for 2-[4-(1-benzothiophen-2-ylsulfonyl)-2-oxopiperazin-1-yl]-3-cyclohexyl-N-(1,3-thiazol-2-yl)propanamide is O=C(Nc1nccs1)C(CC1CCCCC1)N1CCN(S(=O)(=O)c2cc3ccccc3s2)CC1=O.

What is the InChIKey of 2-[4-(1-benzothiophen-2-ylsulfonyl)-2-oxopiperazin-1-yl]-3-cyclohexyl-N-(1,3-thiazol-2-yl)propanamide?

The InChIKey is SZBGLDCKPNBQAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O4S3/c29-21-16-27(35(31,32)22-15-18-8-4-5-9-20(18)34-22)11-12-28(21)19(14-17-6-2-1-3-7-17)23(30)26-24-25-10-13-33-24/h4-5,8-10,13,15,17,19H,1-3,6-7,11-12,14,16H2,(H,25,26,30).

What are the key properties of 2-[4-(1-benzothiophen-2-ylsulfonyl)-2-oxopiperazin-1-yl]-3-cyclohexyl-N-(1,3-thiazol-2-yl)propanamide?

2-[4-(1-benzothiophen-2-ylsulfonyl)-2-oxopiperazin-1-yl]-3-cyclohexyl-N-(1,3-thiazol-2-yl)propanamide has a molecular weight of 532.71 g/mol, XLogP of 4.17, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(1-benzothiophen-2-ylsulfonyl)-2-oxopiperazin-1-yl]-3-cyclohexyl-N-(1,3-thiazol-2-yl)propanamide is sourced from PubChem (CID 76585028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).