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

C26H28ClN7O2S — CID 24990941

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

5-chloro-N-[[1-[4-(2-oxo-1-pyridinyl)-2-(4-propan-2-ylpiperazin-1-yl)phenyl]triazol-4-yl]methyl]thiophene-2-carboxamide (PubChem CID 24990941) has the molecular formula C26H28ClN7O2S and a molecular weight of 538.08 g/mol. Its IUPAC name is 5-chloro-N-[[1-[4-(2-oxo-1-pyridinyl)-2-(4-propan-2-ylpiperazin-1-yl)phenyl]triazol-4-yl]methyl]thiophene-2-carboxamide.

Molecular Properties

• Compound Name: 5-chloro-N-[[1-[4-(2-oxo-1-pyridinyl)-2-(4-propan-2-ylpiperazin-1-yl)phenyl]triazol-4-yl]methyl]thiophene-2-carboxamide
• PubChem CID: 24990941
• Molecular Formula: C26H28ClN7O2S
• Molecular Weight: 538.08 g/mol
• Exact Mass: 537.17
• IUPAC Name: 5-chloro-N-[[1-[4-(2-oxo-1-pyridinyl)-2-(4-propan-2-ylpiperazin-1-yl)phenyl]triazol-4-yl]methyl]thiophene-2-carboxamide
• SMILES: CC(C)N1CCN(c2cc(-n3ccccc3=O)ccc2-n2cc(CNC(=O)c3ccc(Cl)s3)nn2)CC1
• InChI: InChI=1S/C26H28ClN7O2S/c1-18(2)31-11-13-32(14-12-31)22-15-20(33-10-4-3-5-25(33)35)6-7-21(22)34-17-19(29-30-34)16-28-26(36)23-8-9-24(27)37-23/h3-10,15,17-18H,11-14,16H2,1-2H3,(H,28,36)
• InChIKey: GFWYXAZYVZGBIW-UHFFFAOYSA-N
• XLogP: 3.59
• TPSA: 88.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.08
LogP ≤ 5	3.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 5-chloro-N-[[1-[4-(2-oxo-1-pyridinyl)-2-(4-propan-2-ylpiperazin-1-yl)phenyl]triazol-4-yl]methyl]thiophene-2-carboxamide (CID 24990941) is 5-chloro-N-[[1-[4-(2-oxo-1-pyridinyl)-2-(4-propan-2-ylpiperazin-1-yl)phenyl]triazol-4-yl]methyl]thiophene-2-carboxamide.

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

The canonical SMILES for 5-chloro-N-[[1-[4-(2-oxo-1-pyridinyl)-2-(4-propan-2-ylpiperazin-1-yl)phenyl]triazol-4-yl]methyl]thiophene-2-carboxamide is CC(C)N1CCN(c2cc(-n3ccccc3=O)ccc2-n2cc(CNC(=O)c3ccc(Cl)s3)nn2)CC1.

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

The InChIKey is GFWYXAZYVZGBIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClN7O2S/c1-18(2)31-11-13-32(14-12-31)22-15-20(33-10-4-3-5-25(33)35)6-7-21(22)34-17-19(29-30-34)16-28-26(36)23-8-9-24(27)37-23/h3-10,15,17-18H,11-14,16H2,1-2H3,(H,28,36).

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

5-chloro-N-[[1-[4-(2-oxo-1-pyridinyl)-2-(4-propan-2-ylpiperazin-1-yl)phenyl]triazol-4-yl]methyl]thiophene-2-carboxamide has a molecular weight of 538.08 g/mol, XLogP of 3.59, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-N-[[1-[4-(2-oxo-1-pyridinyl)-2-(4-propan-2-ylpiperazin-1-yl)phenyl]triazol-4-yl]methyl]thiophene-2-carboxamide is sourced from PubChem (CID 24990941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).