1-(5-chlorothiophen-2-yl)sulfonyl-N-(6-propan-2-yl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)piperidine-4-carboxamide

C23H26ClN3O3S3 — CID 41019492

About 1-(5-chlorothiophen-2-yl)sulfonyl-N-(6-propan-2-yl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)piperidine-4-carboxamide

1-(5-chlorothiophen-2-yl)sulfonyl-N-(6-propan-2-yl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)piperidine-4-carboxamide (PubChem CID 41019492) has the molecular formula C23H26ClN3O3S3 and a molecular weight of 524.13 g/mol. Its IUPAC name is 1-(5-chlorothiophen-2-yl)sulfonyl-N-(6-propan-2-yl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)piperidine-4-carboxamide.

Molecular Properties

• Compound Name: 1-(5-chlorothiophen-2-yl)sulfonyl-N-(6-propan-2-yl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)piperidine-4-carboxamide
• PubChem CID: 41019492
• Molecular Formula: C23H26ClN3O3S3
• Molecular Weight: 524.13 g/mol
• Exact Mass: 523.08
• IUPAC Name: 1-(5-chlorothiophen-2-yl)sulfonyl-N-(6-propan-2-yl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)piperidine-4-carboxamide
• SMILES: C=CCn1/c(=N/C(=O)C2CCN(S(=O)(=O)c3ccc(Cl)s3)CC2)sc2cc(C(C)C)ccc21
• InChI: InChI=1S/C23H26ClN3O3S3/c1-4-11-27-18-6-5-17(15(2)3)14-19(18)31-23(27)25-22(28)16-9-12-26(13-10-16)33(29,30)21-8-7-20(24)32-21/h4-8,14-16H,1,9-13H2,2-3H3/b25-23-
• InChIKey: OUNKHURIBDUWEM-BZZOAKBMSA-N
• XLogP: 5.26
• TPSA: 71.74 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.13
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(5-chlorothiophen-2-yl)sulfonyl-N-(6-propan-2-yl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)piperidine-4-carboxamide?

The IUPAC name of 1-(5-chlorothiophen-2-yl)sulfonyl-N-(6-propan-2-yl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)piperidine-4-carboxamide (CID 41019492) is 1-(5-chlorothiophen-2-yl)sulfonyl-N-(6-propan-2-yl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)piperidine-4-carboxamide.

What is the SMILES notation for 1-(5-chlorothiophen-2-yl)sulfonyl-N-(6-propan-2-yl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)piperidine-4-carboxamide?

The canonical SMILES for 1-(5-chlorothiophen-2-yl)sulfonyl-N-(6-propan-2-yl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)piperidine-4-carboxamide is C=CCn1/c(=N/C(=O)C2CCN(S(=O)(=O)c3ccc(Cl)s3)CC2)sc2cc(C(C)C)ccc21.

What is the InChIKey of 1-(5-chlorothiophen-2-yl)sulfonyl-N-(6-propan-2-yl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)piperidine-4-carboxamide?

The InChIKey is OUNKHURIBDUWEM-BZZOAKBMSA-N. The full InChI is InChI=1S/C23H26ClN3O3S3/c1-4-11-27-18-6-5-17(15(2)3)14-19(18)31-23(27)25-22(28)16-9-12-26(13-10-16)33(29,30)21-8-7-20(24)32-21/h4-8,14-16H,1,9-13H2,2-3H3/b25-23-.

What are the key properties of 1-(5-chlorothiophen-2-yl)sulfonyl-N-(6-propan-2-yl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)piperidine-4-carboxamide?

1-(5-chlorothiophen-2-yl)sulfonyl-N-(6-propan-2-yl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)piperidine-4-carboxamide has a molecular weight of 524.13 g/mol, XLogP of 5.26, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(5-chlorothiophen-2-yl)sulfonyl-N-(6-propan-2-yl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)piperidine-4-carboxamide is sourced from PubChem (CID 41019492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).