1-(5-chlorothiophen-2-yl)sulfonyl-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]piperidine-4-carboxamide

C19H17ClN4O5S3 — CID 41100082

About 1-(5-chlorothiophen-2-yl)sulfonyl-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]piperidine-4-carboxamide

1-(5-chlorothiophen-2-yl)sulfonyl-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]piperidine-4-carboxamide (PubChem CID 41100082) has the molecular formula C19H17ClN4O5S3 and a molecular weight of 513.02 g/mol. Its IUPAC name is 1-(5-chlorothiophen-2-yl)sulfonyl-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]piperidine-4-carboxamide.

Molecular Properties

• Compound Name: 1-(5-chlorothiophen-2-yl)sulfonyl-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]piperidine-4-carboxamide
• PubChem CID: 41100082
• Molecular Formula: C19H17ClN4O5S3
• Molecular Weight: 513.02 g/mol
• Exact Mass: 512.00
• IUPAC Name: 1-(5-chlorothiophen-2-yl)sulfonyl-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]piperidine-4-carboxamide
• SMILES: O=C(Nc1nc(-c2cccc([N+](=O)[O-])c2)cs1)C1CCN(S(=O)(=O)c2ccc(Cl)s2)CC1
• InChI: InChI=1S/C19H17ClN4O5S3/c20-16-4-5-17(31-16)32(28,29)23-8-6-12(7-9-23)18(25)22-19-21-15(11-30-19)13-2-1-3-14(10-13)24(26)27/h1-5,10-12H,6-9H2,(H,21,22,25)
• InChIKey: PVHXHVARCJWSKT-UHFFFAOYSA-N
• XLogP: 4.47
• TPSA: 122.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.02
LogP ≤ 5	4.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(5-chlorothiophen-2-yl)sulfonyl-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]piperidine-4-carboxamide?

The IUPAC name of 1-(5-chlorothiophen-2-yl)sulfonyl-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]piperidine-4-carboxamide (CID 41100082) is 1-(5-chlorothiophen-2-yl)sulfonyl-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]piperidine-4-carboxamide.

What is the SMILES notation for 1-(5-chlorothiophen-2-yl)sulfonyl-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]piperidine-4-carboxamide?

The canonical SMILES for 1-(5-chlorothiophen-2-yl)sulfonyl-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]piperidine-4-carboxamide is O=C(Nc1nc(-c2cccc([N+](=O)[O-])c2)cs1)C1CCN(S(=O)(=O)c2ccc(Cl)s2)CC1.

What is the InChIKey of 1-(5-chlorothiophen-2-yl)sulfonyl-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]piperidine-4-carboxamide?

The InChIKey is PVHXHVARCJWSKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN4O5S3/c20-16-4-5-17(31-16)32(28,29)23-8-6-12(7-9-23)18(25)22-19-21-15(11-30-19)13-2-1-3-14(10-13)24(26)27/h1-5,10-12H,6-9H2,(H,21,22,25).

What are the key properties of 1-(5-chlorothiophen-2-yl)sulfonyl-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]piperidine-4-carboxamide?

1-(5-chlorothiophen-2-yl)sulfonyl-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]piperidine-4-carboxamide has a molecular weight of 513.02 g/mol, XLogP of 4.47, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(5-chlorothiophen-2-yl)sulfonyl-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]piperidine-4-carboxamide is sourced from PubChem (CID 41100082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).