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

C20H17N3OS2 — CID 40519391

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

N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)thiophene-2-carboxamide (PubChem CID 40519391) has the molecular formula C20H17N3OS2 and a molecular weight of 379.51 g/mol. Its IUPAC name is N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)thiophene-2-carboxamide.

Molecular Properties

• Compound Name: N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)thiophene-2-carboxamide
• PubChem CID: 40519391
• Molecular Formula: C20H17N3OS2
• Molecular Weight: 379.51 g/mol
• Exact Mass: 379.08
• IUPAC Name: N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)thiophene-2-carboxamide
• SMILES: Cc1ccc(C)c2sc(N(Cc3ccccn3)C(=O)c3cccs3)nc12
• InChI: InChI=1S/C20H17N3OS2/c1-13-8-9-14(2)18-17(13)22-20(26-18)23(12-15-6-3-4-10-21-15)19(24)16-7-5-11-25-16/h3-11H,12H2,1-2H3
• InChIKey: ZURHLFQORAKSFM-UHFFFAOYSA-N
• XLogP: 5.22
• TPSA: 46.09 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	379.51
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)thiophene-2-carboxamide (CID 40519391) is N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)thiophene-2-carboxamide.

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

The canonical SMILES for N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)thiophene-2-carboxamide is Cc1ccc(C)c2sc(N(Cc3ccccn3)C(=O)c3cccs3)nc12.

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

The InChIKey is ZURHLFQORAKSFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3OS2/c1-13-8-9-14(2)18-17(13)22-20(26-18)23(12-15-6-3-4-10-21-15)19(24)16-7-5-11-25-16/h3-11H,12H2,1-2H3.

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

N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)thiophene-2-carboxamide has a molecular weight of 379.51 g/mol, XLogP of 5.22, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)thiophene-2-carboxamide is sourced from PubChem (CID 40519391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).