N-[[1-[2-(2-aminoethylcarbamoyl)-4-(2-oxo-1-pyridinyl)phenyl]triazol-4-yl]methyl]-5-chlorothiophene-2-carboxamide

C22H20ClN7O3S — CID 24997447

IUPACN-[[1-[2-(2-aminoethylcarbamoyl)-4-(2-oxo-1-pyridinyl)phenyl]triazol-4-yl]methyl]-5-chlorothiophene-2-carboxamide
SMILESNCCNC(=O)c1cc(-n2ccccc2=O)ccc1-n1cc(CNC(=O)c2ccc(Cl)s2)nn1
InChIInChI=1S/C22H20ClN7O3S/c23-19-7-6-18(34-19)22(33)26-12-14-13-30(28-27-14)17-5-4-15(29-10-2-1-3-20(29)31)11-16(17)21(32)25-9-8-24/h1-7,10-11,13H,8-9,12,24H2,(H,25,32)(H,26,33)
InChIKeyZIGAKSXOOMHFNW-UHFFFAOYSA-N
MW497.97 g/mol
LogP1.75
Rot. Bonds8

About N-[[1-[2-(2-aminoethylcarbamoyl)-4-(2-oxo-1-pyridinyl)phenyl]triazol-4-yl]methyl]-5-chlorothiophene-2-carboxamide

N-[[1-[2-(2-aminoethylcarbamoyl)-4-(2-oxo-1-pyridinyl)phenyl]triazol-4-yl]methyl]-5-chlorothiophene-2-carboxamide (PubChem CID 24997447) has the molecular formula C22H20ClN7O3S and a molecular weight of 497.97 g/mol. Its IUPAC name is N-[[1-[2-(2-aminoethylcarbamoyl)-4-(2-oxo-1-pyridinyl)phenyl]triazol-4-yl]methyl]-5-chlorothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[[1-[2-(2-aminoethylcarbamoyl)-4-(2-oxo-1-pyridinyl)phenyl]triazol-4-yl]methyl]-5-chlorothiophene-2-carboxamide
PubChem CID24997447
Molecular FormulaC22H20ClN7O3S
Molecular Weight497.97 g/mol
Exact Mass497.10
IUPAC NameN-[[1-[2-(2-aminoethylcarbamoyl)-4-(2-oxo-1-pyridinyl)phenyl]triazol-4-yl]methyl]-5-chlorothiophene-2-carboxamide
SMILESNCCNC(=O)c1cc(-n2ccccc2=O)ccc1-n1cc(CNC(=O)c2ccc(Cl)s2)nn1
InChIInChI=1S/C22H20ClN7O3S/c23-19-7-6-18(34-19)22(33)26-12-14-13-30(28-27-14)17-5-4-15(29-10-2-1-3-20(29)31)11-16(17)21(32)25-9-8-24/h1-7,10-11,13H,8-9,12,24H2,(H,25,32)(H,26,33)
InChIKeyZIGAKSXOOMHFNW-UHFFFAOYSA-N
XLogP1.75
TPSA136.93 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.97
LogP ≤ 51.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[[1-[2-(2-aminoethylcarbamoyl)-4-(2-oxo-1-pyridinyl)phenyl]triazol-4-yl]methyl]-5-chlorothiophene-2-carboxamide?
The IUPAC name of N-[[1-[2-(2-aminoethylcarbamoyl)-4-(2-oxo-1-pyridinyl)phenyl]triazol-4-yl]methyl]-5-chlorothiophene-2-carboxamide (CID 24997447) is N-[[1-[2-(2-aminoethylcarbamoyl)-4-(2-oxo-1-pyridinyl)phenyl]triazol-4-yl]methyl]-5-chlorothiophene-2-carboxamide.
What is the SMILES notation for N-[[1-[2-(2-aminoethylcarbamoyl)-4-(2-oxo-1-pyridinyl)phenyl]triazol-4-yl]methyl]-5-chlorothiophene-2-carboxamide?
The canonical SMILES for N-[[1-[2-(2-aminoethylcarbamoyl)-4-(2-oxo-1-pyridinyl)phenyl]triazol-4-yl]methyl]-5-chlorothiophene-2-carboxamide is NCCNC(=O)c1cc(-n2ccccc2=O)ccc1-n1cc(CNC(=O)c2ccc(Cl)s2)nn1.
What is the InChIKey of N-[[1-[2-(2-aminoethylcarbamoyl)-4-(2-oxo-1-pyridinyl)phenyl]triazol-4-yl]methyl]-5-chlorothiophene-2-carboxamide?
The InChIKey is ZIGAKSXOOMHFNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClN7O3S/c23-19-7-6-18(34-19)22(33)26-12-14-13-30(28-27-14)17-5-4-15(29-10-2-1-3-20(29)31)11-16(17)21(32)25-9-8-24/h1-7,10-11,13H,8-9,12,24H2,(H,25,32)(H,26,33).
What are the key properties of N-[[1-[2-(2-aminoethylcarbamoyl)-4-(2-oxo-1-pyridinyl)phenyl]triazol-4-yl]methyl]-5-chlorothiophene-2-carboxamide?
N-[[1-[2-(2-aminoethylcarbamoyl)-4-(2-oxo-1-pyridinyl)phenyl]triazol-4-yl]methyl]-5-chlorothiophene-2-carboxamide has a molecular weight of 497.97 g/mol, XLogP of 1.75, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[2-(2-aminoethylcarbamoyl)-4-(2-oxo-1-pyridinyl)phenyl]triazol-4-yl]methyl]-5-chlorothiophene-2-carboxamide is sourced from PubChem (CID 24997447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).