5-bromo-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)thiophene-2-carboxamide

C21H18BrN3OS2 — CID 16939117

About 5-bromo-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)thiophene-2-carboxamide

5-bromo-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)thiophene-2-carboxamide (PubChem CID 16939117) has the molecular formula C21H18BrN3OS2 and a molecular weight of 472.43 g/mol. Its IUPAC name is 5-bromo-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)thiophene-2-carboxamide.

Molecular Properties

• Compound Name: 5-bromo-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)thiophene-2-carboxamide
• PubChem CID: 16939117
• Molecular Formula: C21H18BrN3OS2
• Molecular Weight: 472.43 g/mol
• Exact Mass: 471.01
• IUPAC Name: 5-bromo-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)thiophene-2-carboxamide
• SMILES: CC(C)c1cccc2sc(N(Cc3ccccn3)C(=O)c3ccc(Br)s3)nc12
• InChI: InChI=1S/C21H18BrN3OS2/c1-13(2)15-7-5-8-16-19(15)24-21(28-16)25(12-14-6-3-4-11-23-14)20(26)17-9-10-18(22)27-17/h3-11,13H,12H2,1-2H3
• InChIKey: JXYOALVBLQJFGG-UHFFFAOYSA-N
• XLogP: 6.49
• TPSA: 46.09 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	472.43
LogP ≤ 5	6.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 5-bromo-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)thiophene-2-carboxamide (CID 16939117) is 5-bromo-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)thiophene-2-carboxamide.

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

The canonical SMILES for 5-bromo-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)thiophene-2-carboxamide is CC(C)c1cccc2sc(N(Cc3ccccn3)C(=O)c3ccc(Br)s3)nc12.

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

The InChIKey is JXYOALVBLQJFGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18BrN3OS2/c1-13(2)15-7-5-8-16-19(15)24-21(28-16)25(12-14-6-3-4-11-23-14)20(26)17-9-10-18(22)27-17/h3-11,13H,12H2,1-2H3.

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

5-bromo-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)thiophene-2-carboxamide has a molecular weight of 472.43 g/mol, XLogP of 6.49, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromo-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)thiophene-2-carboxamide is sourced from PubChem (CID 16939117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).