2-[4-[3-(5-chlorothiophen-2-yl)-3-oxopropyl]triazol-1-yl]-N-methyl-N-[2-(methylamino)ethyl]-5-(2-oxo-1-pyridinyl)benzamide

C25H25ClN6O3S — CID 58326828

About 2-[4-[3-(5-chlorothiophen-2-yl)-3-oxopropyl]triazol-1-yl]-N-methyl-N-[2-(methylamino)ethyl]-5-(2-oxo-1-pyridinyl)benzamide

2-[4-[3-(5-chlorothiophen-2-yl)-3-oxopropyl]triazol-1-yl]-N-methyl-N-[2-(methylamino)ethyl]-5-(2-oxo-1-pyridinyl)benzamide (PubChem CID 58326828) has the molecular formula C25H25ClN6O3S and a molecular weight of 525.03 g/mol. Its IUPAC name is 2-[4-[3-(5-chlorothiophen-2-yl)-3-oxopropyl]triazol-1-yl]-N-methyl-N-[2-(methylamino)ethyl]-5-(2-oxo-1-pyridinyl)benzamide.

Molecular Properties

• Compound Name: 2-[4-[3-(5-chlorothiophen-2-yl)-3-oxopropyl]triazol-1-yl]-N-methyl-N-[2-(methylamino)ethyl]-5-(2-oxo-1-pyridinyl)benzamide
• PubChem CID: 58326828
• Molecular Formula: C25H25ClN6O3S
• Molecular Weight: 525.03 g/mol
• Exact Mass: 524.14
• IUPAC Name: 2-[4-[3-(5-chlorothiophen-2-yl)-3-oxopropyl]triazol-1-yl]-N-methyl-N-[2-(methylamino)ethyl]-5-(2-oxo-1-pyridinyl)benzamide
• SMILES: CNCCN(C)C(=O)c1cc(-n2ccccc2=O)ccc1-n1cc(CCC(=O)c2ccc(Cl)s2)nn1
• InChI: InChI=1S/C25H25ClN6O3S/c1-27-12-14-30(2)25(35)19-15-18(31-13-4-3-5-24(31)34)7-8-20(19)32-16-17(28-29-32)6-9-21(33)22-10-11-23(26)36-22/h3-5,7-8,10-11,13,15-16,27H,6,9,12,14H2,1-2H3
• InChIKey: UZUYQPQSUGEBHQ-UHFFFAOYSA-N
• XLogP: 3.24
• TPSA: 102.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.03
LogP ≤ 5	3.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(5-chlorothiophen-2-yl)-3-oxopropyl]triazol-1-yl]-N-methyl-N-[2-(methylamino)ethyl]-5-(2-oxo-1-pyridinyl)benzamide?

The IUPAC name of 2-[4-[3-(5-chlorothiophen-2-yl)-3-oxopropyl]triazol-1-yl]-N-methyl-N-[2-(methylamino)ethyl]-5-(2-oxo-1-pyridinyl)benzamide (CID 58326828) is 2-[4-[3-(5-chlorothiophen-2-yl)-3-oxopropyl]triazol-1-yl]-N-methyl-N-[2-(methylamino)ethyl]-5-(2-oxo-1-pyridinyl)benzamide.

What is the SMILES notation for 2-[4-[3-(5-chlorothiophen-2-yl)-3-oxopropyl]triazol-1-yl]-N-methyl-N-[2-(methylamino)ethyl]-5-(2-oxo-1-pyridinyl)benzamide?

The canonical SMILES for 2-[4-[3-(5-chlorothiophen-2-yl)-3-oxopropyl]triazol-1-yl]-N-methyl-N-[2-(methylamino)ethyl]-5-(2-oxo-1-pyridinyl)benzamide is CNCCN(C)C(=O)c1cc(-n2ccccc2=O)ccc1-n1cc(CCC(=O)c2ccc(Cl)s2)nn1.

What is the InChIKey of 2-[4-[3-(5-chlorothiophen-2-yl)-3-oxopropyl]triazol-1-yl]-N-methyl-N-[2-(methylamino)ethyl]-5-(2-oxo-1-pyridinyl)benzamide?

The InChIKey is UZUYQPQSUGEBHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClN6O3S/c1-27-12-14-30(2)25(35)19-15-18(31-13-4-3-5-24(31)34)7-8-20(19)32-16-17(28-29-32)6-9-21(33)22-10-11-23(26)36-22/h3-5,7-8,10-11,13,15-16,27H,6,9,12,14H2,1-2H3.

What are the key properties of 2-[4-[3-(5-chlorothiophen-2-yl)-3-oxopropyl]triazol-1-yl]-N-methyl-N-[2-(methylamino)ethyl]-5-(2-oxo-1-pyridinyl)benzamide?

2-[4-[3-(5-chlorothiophen-2-yl)-3-oxopropyl]triazol-1-yl]-N-methyl-N-[2-(methylamino)ethyl]-5-(2-oxo-1-pyridinyl)benzamide has a molecular weight of 525.03 g/mol, XLogP of 3.24, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[3-(5-chlorothiophen-2-yl)-3-oxopropyl]triazol-1-yl]-N-methyl-N-[2-(methylamino)ethyl]-5-(2-oxo-1-pyridinyl)benzamide is sourced from PubChem (CID 58326828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).