1-(5-chlorothiophen-2-yl)sulfonyl-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)pyrrolidine-2-carboxamide

C24H23ClN4O3S3 — CID 16830967

About 1-(5-chlorothiophen-2-yl)sulfonyl-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)pyrrolidine-2-carboxamide

1-(5-chlorothiophen-2-yl)sulfonyl-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)pyrrolidine-2-carboxamide (PubChem CID 16830967) has the molecular formula C24H23ClN4O3S3 and a molecular weight of 547.13 g/mol. Its IUPAC name is 1-(5-chlorothiophen-2-yl)sulfonyl-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: 1-(5-chlorothiophen-2-yl)sulfonyl-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)pyrrolidine-2-carboxamide
• PubChem CID: 16830967
• Molecular Formula: C24H23ClN4O3S3
• Molecular Weight: 547.13 g/mol
• Exact Mass: 546.06
• IUPAC Name: 1-(5-chlorothiophen-2-yl)sulfonyl-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)pyrrolidine-2-carboxamide
• SMILES: Cc1cc(C)c2nc(N(Cc3ccccn3)C(=O)C3CCCN3S(=O)(=O)c3ccc(Cl)s3)sc2c1
• InChI: InChI=1S/C24H23ClN4O3S3/c1-15-12-16(2)22-19(13-15)33-24(27-22)28(14-17-6-3-4-10-26-17)23(30)18-7-5-11-29(18)35(31,32)21-9-8-20(25)34-21/h3-4,6,8-10,12-13,18H,5,7,11,14H2,1-2H3
• InChIKey: PUXOFDITKYXCQB-UHFFFAOYSA-N
• XLogP: 5.41
• TPSA: 83.47 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.13
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-(5-chlorothiophen-2-yl)sulfonyl-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)pyrrolidine-2-carboxamide?

The IUPAC name of 1-(5-chlorothiophen-2-yl)sulfonyl-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)pyrrolidine-2-carboxamide (CID 16830967) is 1-(5-chlorothiophen-2-yl)sulfonyl-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)pyrrolidine-2-carboxamide.

What is the SMILES notation for 1-(5-chlorothiophen-2-yl)sulfonyl-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)pyrrolidine-2-carboxamide?

The canonical SMILES for 1-(5-chlorothiophen-2-yl)sulfonyl-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)pyrrolidine-2-carboxamide is Cc1cc(C)c2nc(N(Cc3ccccn3)C(=O)C3CCCN3S(=O)(=O)c3ccc(Cl)s3)sc2c1.

What is the InChIKey of 1-(5-chlorothiophen-2-yl)sulfonyl-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)pyrrolidine-2-carboxamide?

The InChIKey is PUXOFDITKYXCQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClN4O3S3/c1-15-12-16(2)22-19(13-15)33-24(27-22)28(14-17-6-3-4-10-26-17)23(30)18-7-5-11-29(18)35(31,32)21-9-8-20(25)34-21/h3-4,6,8-10,12-13,18H,5,7,11,14H2,1-2H3.

What are the key properties of 1-(5-chlorothiophen-2-yl)sulfonyl-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)pyrrolidine-2-carboxamide?

1-(5-chlorothiophen-2-yl)sulfonyl-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)pyrrolidine-2-carboxamide has a molecular weight of 547.13 g/mol, XLogP of 5.41, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(5-chlorothiophen-2-yl)sulfonyl-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 16830967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).