N-[3-[(5-bromo-2-pyridinyl)carbamoyl]phenyl]-2-(5-chlorothiophen-2-yl)-4-methyl-1,3-thiazole-5-carboxamide

C21H14BrClN4O2S2 — CID 167878007

About N-[3-[(5-bromo-2-pyridinyl)carbamoyl]phenyl]-2-(5-chlorothiophen-2-yl)-4-methyl-1,3-thiazole-5-carboxamide

N-[3-[(5-bromo-2-pyridinyl)carbamoyl]phenyl]-2-(5-chlorothiophen-2-yl)-4-methyl-1,3-thiazole-5-carboxamide (PubChem CID 167878007) has the molecular formula C21H14BrClN4O2S2 and a molecular weight of 533.86 g/mol. Its IUPAC name is N-[3-[(5-bromo-2-pyridinyl)carbamoyl]phenyl]-2-(5-chlorothiophen-2-yl)-4-methyl-1,3-thiazole-5-carboxamide.

Molecular Properties

• Compound Name: N-[3-[(5-bromo-2-pyridinyl)carbamoyl]phenyl]-2-(5-chlorothiophen-2-yl)-4-methyl-1,3-thiazole-5-carboxamide
• PubChem CID: 167878007
• Molecular Formula: C21H14BrClN4O2S2
• Molecular Weight: 533.86 g/mol
• Exact Mass: 531.94
• IUPAC Name: N-[3-[(5-bromo-2-pyridinyl)carbamoyl]phenyl]-2-(5-chlorothiophen-2-yl)-4-methyl-1,3-thiazole-5-carboxamide
• SMILES: Cc1nc(-c2ccc(Cl)s2)sc1C(=O)Nc1cccc(C(=O)Nc2ccc(Br)cn2)c1
• InChI: InChI=1S/C21H14BrClN4O2S2/c1-11-18(31-21(25-11)15-6-7-16(23)30-15)20(29)26-14-4-2-3-12(9-14)19(28)27-17-8-5-13(22)10-24-17/h2-10H,1H3,(H,26,29)(H,24,27,28)
• InChIKey: KMGYPBRXYHDYQW-UHFFFAOYSA-N
• XLogP: 6.50
• TPSA: 83.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.86
LogP ≤ 5	6.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[3-[(5-bromo-2-pyridinyl)carbamoyl]phenyl]-2-(5-chlorothiophen-2-yl)-4-methyl-1,3-thiazole-5-carboxamide?

The IUPAC name of N-[3-[(5-bromo-2-pyridinyl)carbamoyl]phenyl]-2-(5-chlorothiophen-2-yl)-4-methyl-1,3-thiazole-5-carboxamide (CID 167878007) is N-[3-[(5-bromo-2-pyridinyl)carbamoyl]phenyl]-2-(5-chlorothiophen-2-yl)-4-methyl-1,3-thiazole-5-carboxamide.

What is the SMILES notation for N-[3-[(5-bromo-2-pyridinyl)carbamoyl]phenyl]-2-(5-chlorothiophen-2-yl)-4-methyl-1,3-thiazole-5-carboxamide?

The canonical SMILES for N-[3-[(5-bromo-2-pyridinyl)carbamoyl]phenyl]-2-(5-chlorothiophen-2-yl)-4-methyl-1,3-thiazole-5-carboxamide is Cc1nc(-c2ccc(Cl)s2)sc1C(=O)Nc1cccc(C(=O)Nc2ccc(Br)cn2)c1.

What is the InChIKey of N-[3-[(5-bromo-2-pyridinyl)carbamoyl]phenyl]-2-(5-chlorothiophen-2-yl)-4-methyl-1,3-thiazole-5-carboxamide?

The InChIKey is KMGYPBRXYHDYQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14BrClN4O2S2/c1-11-18(31-21(25-11)15-6-7-16(23)30-15)20(29)26-14-4-2-3-12(9-14)19(28)27-17-8-5-13(22)10-24-17/h2-10H,1H3,(H,26,29)(H,24,27,28).

What are the key properties of N-[3-[(5-bromo-2-pyridinyl)carbamoyl]phenyl]-2-(5-chlorothiophen-2-yl)-4-methyl-1,3-thiazole-5-carboxamide?

N-[3-[(5-bromo-2-pyridinyl)carbamoyl]phenyl]-2-(5-chlorothiophen-2-yl)-4-methyl-1,3-thiazole-5-carboxamide has a molecular weight of 533.86 g/mol, XLogP of 6.50, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[(5-bromo-2-pyridinyl)carbamoyl]phenyl]-2-(5-chlorothiophen-2-yl)-4-methyl-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 167878007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).