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

C25H26ClN7O3S — CID 24998054

IUPAC5-chloro-N-[[1-[2-[2-(dimethylamino)ethyl-methylcarbamoyl]-4-(2-oxo-1-pyridinyl)phenyl]triazol-4-yl]methyl]thiophene-2-carboxamide
SMILESCN(C)CCN(C)C(=O)c1cc(-n2ccccc2=O)ccc1-n1cc(CNC(=O)c2ccc(Cl)s2)nn1
InChIInChI=1S/C25H26ClN7O3S/c1-30(2)12-13-31(3)25(36)19-14-18(32-11-5-4-6-23(32)34)7-8-20(19)33-16-17(28-29-33)15-27-24(35)21-9-10-22(26)37-21/h4-11,14,16H,12-13,15H2,1-3H3,(H,27,35)
InChIKeyZFLMRWLXFANHOW-UHFFFAOYSA-N
MW540.05 g/mol
LogP2.70
Rot. Bonds9

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

5-chloro-N-[[1-[2-[2-(dimethylamino)ethyl-methylcarbamoyl]-4-(2-oxo-1-pyridinyl)phenyl]triazol-4-yl]methyl]thiophene-2-carboxamide (PubChem CID 24998054) has the molecular formula C25H26ClN7O3S and a molecular weight of 540.05 g/mol. Its IUPAC name is 5-chloro-N-[[1-[2-[2-(dimethylamino)ethyl-methylcarbamoyl]-4-(2-oxo-1-pyridinyl)phenyl]triazol-4-yl]methyl]thiophene-2-carboxamide.

Molecular Properties

Compound Name5-chloro-N-[[1-[2-[2-(dimethylamino)ethyl-methylcarbamoyl]-4-(2-oxo-1-pyridinyl)phenyl]triazol-4-yl]methyl]thiophene-2-carboxamide
PubChem CID24998054
Molecular FormulaC25H26ClN7O3S
Molecular Weight540.05 g/mol
Exact Mass539.15
IUPAC Name5-chloro-N-[[1-[2-[2-(dimethylamino)ethyl-methylcarbamoyl]-4-(2-oxo-1-pyridinyl)phenyl]triazol-4-yl]methyl]thiophene-2-carboxamide
SMILESCN(C)CCN(C)C(=O)c1cc(-n2ccccc2=O)ccc1-n1cc(CNC(=O)c2ccc(Cl)s2)nn1
InChIInChI=1S/C25H26ClN7O3S/c1-30(2)12-13-31(3)25(36)19-14-18(32-11-5-4-6-23(32)34)7-8-20(19)33-16-17(28-29-33)15-27-24(35)21-9-10-22(26)37-21/h4-11,14,16H,12-13,15H2,1-3H3,(H,27,35)
InChIKeyZFLMRWLXFANHOW-UHFFFAOYSA-N
XLogP2.70
TPSA105.36 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.05
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

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-(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
N-[[1-[2-acetamido-4-(2-oxo-1-pyridinyl)phenyl]triazol-4-yl]methyl]-5-chlorothiophene-2-carboxamide
CID 24999600
N-[[1-[2-(aminomethyl)-4-(2-oxo-1-pyridinyl)phenyl]triazol-4-yl]methyl]-5-chlorothiophene-2-carboxamide
CID 59849061
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
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
5-chloro-N-[[1-[3-(2-oxo-1-pyridinyl)phenyl]triazol-4-yl]methyl]thiophene-2-carboxamide
CID 59260077
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
5-chloro-N-[[1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-4-(2-oxo-1-pyridinyl)phenyl]triazol-4-yl]methyl]thiophene-2-carboxamide
CID 25002201
1-[2-[4-[[(5-chlorothiophene-2-carbonyl)amino]methyl]triazol-1-yl]-5-(2-oxo-1-pyridinyl)phenyl]piperidine-4-carboxylic acid
CID 59849056
1-[4-[4-[3-(5-chlorothiophen-2-yl)-3-oxopropyl]triazol-1-yl]-3-[4-(dimethylamino)butanoyl]phenyl]pyridin-2-one
CID 58326772

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[[1-[2-[2-(dimethylamino)ethyl-methylcarbamoyl]-4-(2-oxo-1-pyridinyl)phenyl]triazol-4-yl]methyl]thiophene-2-carboxamide?
The IUPAC name of 5-chloro-N-[[1-[2-[2-(dimethylamino)ethyl-methylcarbamoyl]-4-(2-oxo-1-pyridinyl)phenyl]triazol-4-yl]methyl]thiophene-2-carboxamide (CID 24998054) is 5-chloro-N-[[1-[2-[2-(dimethylamino)ethyl-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-[2-(dimethylamino)ethyl-methylcarbamoyl]-4-(2-oxo-1-pyridinyl)phenyl]triazol-4-yl]methyl]thiophene-2-carboxamide?
The canonical SMILES for 5-chloro-N-[[1-[2-[2-(dimethylamino)ethyl-methylcarbamoyl]-4-(2-oxo-1-pyridinyl)phenyl]triazol-4-yl]methyl]thiophene-2-carboxamide is CN(C)CCN(C)C(=O)c1cc(-n2ccccc2=O)ccc1-n1cc(CNC(=O)c2ccc(Cl)s2)nn1.
What is the InChIKey of 5-chloro-N-[[1-[2-[2-(dimethylamino)ethyl-methylcarbamoyl]-4-(2-oxo-1-pyridinyl)phenyl]triazol-4-yl]methyl]thiophene-2-carboxamide?
The InChIKey is ZFLMRWLXFANHOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClN7O3S/c1-30(2)12-13-31(3)25(36)19-14-18(32-11-5-4-6-23(32)34)7-8-20(19)33-16-17(28-29-33)15-27-24(35)21-9-10-22(26)37-21/h4-11,14,16H,12-13,15H2,1-3H3,(H,27,35).
What are the key properties of 5-chloro-N-[[1-[2-[2-(dimethylamino)ethyl-methylcarbamoyl]-4-(2-oxo-1-pyridinyl)phenyl]triazol-4-yl]methyl]thiophene-2-carboxamide?
5-chloro-N-[[1-[2-[2-(dimethylamino)ethyl-methylcarbamoyl]-4-(2-oxo-1-pyridinyl)phenyl]triazol-4-yl]methyl]thiophene-2-carboxamide has a molecular weight of 540.05 g/mol, XLogP of 2.70, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[[1-[2-[2-(dimethylamino)ethyl-methylcarbamoyl]-4-(2-oxo-1-pyridinyl)phenyl]triazol-4-yl]methyl]thiophene-2-carboxamide is sourced from PubChem (CID 24998054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).