5-chloro-N-[[1-[2-(methylcarbamoyl)-4-(2-oxo-1-pyridinyl)phenyl]triazol-4-yl]methyl]thiophene-2-carboxamide

C21H17ClN6O3S — CID 24997758

About 5-chloro-N-[[1-[2-(methylcarbamoyl)-4-(2-oxo-1-pyridinyl)phenyl]triazol-4-yl]methyl]thiophene-2-carboxamide

5-chloro-N-[[1-[2-(methylcarbamoyl)-4-(2-oxo-1-pyridinyl)phenyl]triazol-4-yl]methyl]thiophene-2-carboxamide (PubChem CID 24997758) has the molecular formula C21H17ClN6O3S and a molecular weight of 468.93 g/mol. Its IUPAC name is 5-chloro-N-[[1-[2-(methylcarbamoyl)-4-(2-oxo-1-pyridinyl)phenyl]triazol-4-yl]methyl]thiophene-2-carboxamide.

Molecular Properties

• Compound Name: 5-chloro-N-[[1-[2-(methylcarbamoyl)-4-(2-oxo-1-pyridinyl)phenyl]triazol-4-yl]methyl]thiophene-2-carboxamide
• PubChem CID: 24997758
• Molecular Formula: C21H17ClN6O3S
• Molecular Weight: 468.93 g/mol
• Exact Mass: 468.08
• IUPAC Name: 5-chloro-N-[[1-[2-(methylcarbamoyl)-4-(2-oxo-1-pyridinyl)phenyl]triazol-4-yl]methyl]thiophene-2-carboxamide
• SMILES: CNC(=O)c1cc(-n2ccccc2=O)ccc1-n1cc(CNC(=O)c2ccc(Cl)s2)nn1
• InChI: InChI=1S/C21H17ClN6O3S/c1-23-20(30)15-10-14(27-9-3-2-4-19(27)29)5-6-16(15)28-12-13(25-26-28)11-24-21(31)17-7-8-18(22)32-17/h2-10,12H,11H2,1H3,(H,23,30)(H,24,31)
• InChIKey: HNTNMYCCOGRZLL-UHFFFAOYSA-N
• XLogP: 2.42
• TPSA: 110.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	468.93
LogP ≤ 5	2.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[[1-[2-(methylcarbamoyl)-4-(2-oxo-1-pyridinyl)phenyl]triazol-4-yl]methyl]thiophene-2-carboxamide?

The IUPAC name of 5-chloro-N-[[1-[2-(methylcarbamoyl)-4-(2-oxo-1-pyridinyl)phenyl]triazol-4-yl]methyl]thiophene-2-carboxamide (CID 24997758) is 5-chloro-N-[[1-[2-(methylcarbamoyl)-4-(2-oxo-1-pyridinyl)phenyl]triazol-4-yl]methyl]thiophene-2-carboxamide.

What is the SMILES notation for 5-chloro-N-[[1-[2-(methylcarbamoyl)-4-(2-oxo-1-pyridinyl)phenyl]triazol-4-yl]methyl]thiophene-2-carboxamide?

The canonical SMILES for 5-chloro-N-[[1-[2-(methylcarbamoyl)-4-(2-oxo-1-pyridinyl)phenyl]triazol-4-yl]methyl]thiophene-2-carboxamide is CNC(=O)c1cc(-n2ccccc2=O)ccc1-n1cc(CNC(=O)c2ccc(Cl)s2)nn1.

What is the InChIKey of 5-chloro-N-[[1-[2-(methylcarbamoyl)-4-(2-oxo-1-pyridinyl)phenyl]triazol-4-yl]methyl]thiophene-2-carboxamide?

The InChIKey is HNTNMYCCOGRZLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClN6O3S/c1-23-20(30)15-10-14(27-9-3-2-4-19(27)29)5-6-16(15)28-12-13(25-26-28)11-24-21(31)17-7-8-18(22)32-17/h2-10,12H,11H2,1H3,(H,23,30)(H,24,31).

What are the key properties of 5-chloro-N-[[1-[2-(methylcarbamoyl)-4-(2-oxo-1-pyridinyl)phenyl]triazol-4-yl]methyl]thiophene-2-carboxamide?

5-chloro-N-[[1-[2-(methylcarbamoyl)-4-(2-oxo-1-pyridinyl)phenyl]triazol-4-yl]methyl]thiophene-2-carboxamide has a molecular weight of 468.93 g/mol, XLogP of 2.42, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-N-[[1-[2-(methylcarbamoyl)-4-(2-oxo-1-pyridinyl)phenyl]triazol-4-yl]methyl]thiophene-2-carboxamide is sourced from PubChem (CID 24997758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).