1-[4-[4-[3-(5-chlorothiophen-2-yl)-3-oxopropyl]triazol-1-yl]-3-[4-(dimethylamino)butanoyl]phenyl]pyridin-2-one

C26H26ClN5O3S — CID 58326772

IUPAC1-[4-[4-[3-(5-chlorothiophen-2-yl)-3-oxopropyl]triazol-1-yl]-3-[4-(dimethylamino)butanoyl]phenyl]pyridin-2-one
SMILESCN(C)CCCC(=O)c1cc(-n2ccccc2=O)ccc1-n1cc(CCC(=O)c2ccc(Cl)s2)nn1
InChIInChI=1S/C26H26ClN5O3S/c1-30(2)14-5-6-22(33)20-16-19(31-15-4-3-7-26(31)35)9-10-21(20)32-17-18(28-29-32)8-11-23(34)24-12-13-25(27)36-24/h3-4,7,9-10,12-13,15-17H,5-6,8,11,14H2,1-2H3
InChIKeyZVNGGVXUQSUFDD-UHFFFAOYSA-N
MW524.05 g/mol
LogP4.47
Rot. Bonds11

About 1-[4-[4-[3-(5-chlorothiophen-2-yl)-3-oxopropyl]triazol-1-yl]-3-[4-(dimethylamino)butanoyl]phenyl]pyridin-2-one

1-[4-[4-[3-(5-chlorothiophen-2-yl)-3-oxopropyl]triazol-1-yl]-3-[4-(dimethylamino)butanoyl]phenyl]pyridin-2-one (PubChem CID 58326772) has the molecular formula C26H26ClN5O3S and a molecular weight of 524.05 g/mol. Its IUPAC name is 1-[4-[4-[3-(5-chlorothiophen-2-yl)-3-oxopropyl]triazol-1-yl]-3-[4-(dimethylamino)butanoyl]phenyl]pyridin-2-one.

Molecular Properties

Compound Name1-[4-[4-[3-(5-chlorothiophen-2-yl)-3-oxopropyl]triazol-1-yl]-3-[4-(dimethylamino)butanoyl]phenyl]pyridin-2-one
PubChem CID58326772
Molecular FormulaC26H26ClN5O3S
Molecular Weight524.05 g/mol
Exact Mass523.14
IUPAC Name1-[4-[4-[3-(5-chlorothiophen-2-yl)-3-oxopropyl]triazol-1-yl]-3-[4-(dimethylamino)butanoyl]phenyl]pyridin-2-one
SMILESCN(C)CCCC(=O)c1cc(-n2ccccc2=O)ccc1-n1cc(CCC(=O)c2ccc(Cl)s2)nn1
InChIInChI=1S/C26H26ClN5O3S/c1-30(2)14-5-6-22(33)20-16-19(31-15-4-3-7-26(31)35)9-10-21(20)32-17-18(28-29-32)8-11-23(34)24-12-13-25(27)36-24/h3-4,7,9-10,12-13,15-17H,5-6,8,11,14H2,1-2H3
InChIKeyZVNGGVXUQSUFDD-UHFFFAOYSA-N
XLogP4.47
TPSA90.09 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.05
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

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
1-[4-[4-[3-(5-chlorothiophen-2-yl)-3-oxopropyl]triazol-1-yl]-3-piperidin-1-ylphenyl]pyridin-2-one
CID 58326784
1-[4-[4-[3-(5-chlorothiophen-2-yl)-3-oxopropyl]triazol-1-yl]-3-imidazol-1-ylphenyl]pyridin-2-one
CID 58326862
5-chloro-N-[[1-[2-[2-(dimethylamino)ethylcarbamoyl]-4-(2-oxo-1-pyridinyl)phenyl]triazol-4-yl]methyl]thiophene-2-carboxamide
CID 24997757
5-chloro-N-[[1-[2-[2-(dimethylamino)ethyl-methylcarbamoyl]-4-(2-oxo-1-pyridinyl)phenyl]triazol-4-yl]methyl]thiophene-2-carboxamide
CID 24998054
2-[2-[4-[3-(5-chlorothiophen-2-yl)-3-oxopropyl]triazol-1-yl]-5-(2-oxo-1-pyridinyl)phenoxy]ethanesulfonamide
CID 58326868
5-chloro-N-[[1-[2-(methylcarbamoyl)-4-(2-oxo-1-pyridinyl)phenyl]triazol-4-yl]methyl]thiophene-2-carboxamide
CID 24997758
N-[[1-[2-carbamoyl-4-(2-oxo-1-pyridinyl)phenyl]triazol-4-yl]methyl]-5-chlorothiophene-2-carboxamide
CID 59849086
1-[4-[4-[3-(5-chlorothiophen-2-yl)-3-oxopropyl]triazol-1-yl]-3-fluorophenyl]pyridin-2-one;1-[4-[4-[3-(5-chlorothiophen-2-yl)-3-oxopropyl]triazol-1-yl]-3-hydroxyphenyl]pyridin-2-one;1-[4-[4-[3-(5-chlorothiophen-2-yl)-3-oxopropyl]triazol-1-yl]-3-(pyridin-3-ylmethoxy)phenyl]pyridin-2-one
CID 160594651
N-[[1-[2-acetamido-4-(2-oxo-1-pyridinyl)phenyl]triazol-4-yl]methyl]-5-chlorothiophene-2-carboxamide
CID 24999600
5-chloro-N-[[1-[2-[4-(dimethylamino)piperidin-1-yl]-4-(2-oxo-1-pyridinyl)phenyl]triazol-4-yl]methyl]thiophene-2-carboxamide
CID 24997441
N-[[1-[2-(aminomethyl)-4-(2-oxo-1-pyridinyl)phenyl]triazol-4-yl]methyl]-5-chlorothiophene-2-carboxamide
CID 59849061

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[3-(5-chlorothiophen-2-yl)-3-oxopropyl]triazol-1-yl]-3-[4-(dimethylamino)butanoyl]phenyl]pyridin-2-one?
The IUPAC name of 1-[4-[4-[3-(5-chlorothiophen-2-yl)-3-oxopropyl]triazol-1-yl]-3-[4-(dimethylamino)butanoyl]phenyl]pyridin-2-one (CID 58326772) is 1-[4-[4-[3-(5-chlorothiophen-2-yl)-3-oxopropyl]triazol-1-yl]-3-[4-(dimethylamino)butanoyl]phenyl]pyridin-2-one.
What is the SMILES notation for 1-[4-[4-[3-(5-chlorothiophen-2-yl)-3-oxopropyl]triazol-1-yl]-3-[4-(dimethylamino)butanoyl]phenyl]pyridin-2-one?
The canonical SMILES for 1-[4-[4-[3-(5-chlorothiophen-2-yl)-3-oxopropyl]triazol-1-yl]-3-[4-(dimethylamino)butanoyl]phenyl]pyridin-2-one is CN(C)CCCC(=O)c1cc(-n2ccccc2=O)ccc1-n1cc(CCC(=O)c2ccc(Cl)s2)nn1.
What is the InChIKey of 1-[4-[4-[3-(5-chlorothiophen-2-yl)-3-oxopropyl]triazol-1-yl]-3-[4-(dimethylamino)butanoyl]phenyl]pyridin-2-one?
The InChIKey is ZVNGGVXUQSUFDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClN5O3S/c1-30(2)14-5-6-22(33)20-16-19(31-15-4-3-7-26(31)35)9-10-21(20)32-17-18(28-29-32)8-11-23(34)24-12-13-25(27)36-24/h3-4,7,9-10,12-13,15-17H,5-6,8,11,14H2,1-2H3.
What are the key properties of 1-[4-[4-[3-(5-chlorothiophen-2-yl)-3-oxopropyl]triazol-1-yl]-3-[4-(dimethylamino)butanoyl]phenyl]pyridin-2-one?
1-[4-[4-[3-(5-chlorothiophen-2-yl)-3-oxopropyl]triazol-1-yl]-3-[4-(dimethylamino)butanoyl]phenyl]pyridin-2-one has a molecular weight of 524.05 g/mol, XLogP of 4.47, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[3-(5-chlorothiophen-2-yl)-3-oxopropyl]triazol-1-yl]-3-[4-(dimethylamino)butanoyl]phenyl]pyridin-2-one is sourced from PubChem (CID 58326772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).