5-chloro-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)thiophene-2-carboxamide

C20H16ClN3OS2 — CID 40699773

About 5-chloro-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)thiophene-2-carboxamide

5-chloro-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)thiophene-2-carboxamide (PubChem CID 40699773) has the molecular formula C20H16ClN3OS2 and a molecular weight of 413.96 g/mol. Its IUPAC name is 5-chloro-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)thiophene-2-carboxamide.

Molecular Properties

• Compound Name: 5-chloro-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)thiophene-2-carboxamide
• PubChem CID: 40699773
• Molecular Formula: C20H16ClN3OS2
• Molecular Weight: 413.96 g/mol
• Exact Mass: 413.04
• IUPAC Name: 5-chloro-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)thiophene-2-carboxamide
• SMILES: Cc1ccc(C)c2sc(N(Cc3ccccn3)C(=O)c3ccc(Cl)s3)nc12
• InChI: InChI=1S/C20H16ClN3OS2/c1-12-6-7-13(2)18-17(12)23-20(27-18)24(11-14-5-3-4-10-22-14)19(25)15-8-9-16(21)26-15/h3-10H,11H2,1-2H3
• InChIKey: HDNQNHOIKLPMMA-UHFFFAOYSA-N
• XLogP: 5.87
• TPSA: 46.09 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	413.96
LogP ≤ 5	5.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)thiophene-2-carboxamide?

The IUPAC name of 5-chloro-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)thiophene-2-carboxamide (CID 40699773) is 5-chloro-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)thiophene-2-carboxamide.

What is the SMILES notation for 5-chloro-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)thiophene-2-carboxamide?

The canonical SMILES for 5-chloro-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)thiophene-2-carboxamide is Cc1ccc(C)c2sc(N(Cc3ccccn3)C(=O)c3ccc(Cl)s3)nc12.

What is the InChIKey of 5-chloro-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)thiophene-2-carboxamide?

The InChIKey is HDNQNHOIKLPMMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClN3OS2/c1-12-6-7-13(2)18-17(12)23-20(27-18)24(11-14-5-3-4-10-22-14)19(25)15-8-9-16(21)26-15/h3-10H,11H2,1-2H3.

What are the key properties of 5-chloro-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)thiophene-2-carboxamide?

5-chloro-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)thiophene-2-carboxamide has a molecular weight of 413.96 g/mol, XLogP of 5.87, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)thiophene-2-carboxamide is sourced from PubChem (CID 40699773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).