N-[[1-[2-(3-aminopropylcarbamoyl)-4-(2-oxo-1-pyridinyl)phenyl]triazol-4-yl]methyl]-5-chlorothiophene-2-carboxamide

C23H22ClN7O3S — CID 24997444

IUPACN-[[1-[2-(3-aminopropylcarbamoyl)-4-(2-oxo-1-pyridinyl)phenyl]triazol-4-yl]methyl]-5-chlorothiophene-2-carboxamide
SMILESNCCCNC(=O)c1cc(-n2ccccc2=O)ccc1-n1cc(CNC(=O)c2ccc(Cl)s2)nn1
InChIInChI=1S/C23H22ClN7O3S/c24-20-8-7-19(35-20)23(34)27-13-15-14-31(29-28-15)18-6-5-16(30-11-2-1-4-21(30)32)12-17(18)22(33)26-10-3-9-25/h1-2,4-8,11-12,14H,3,9-10,13,25H2,(H,26,33)(H,27,34)
InChIKeyKZYJZOMWQOUEMZ-UHFFFAOYSA-N
MW512.00 g/mol
LogP2.14
Rot. Bonds9

About N-[[1-[2-(3-aminopropylcarbamoyl)-4-(2-oxo-1-pyridinyl)phenyl]triazol-4-yl]methyl]-5-chlorothiophene-2-carboxamide

N-[[1-[2-(3-aminopropylcarbamoyl)-4-(2-oxo-1-pyridinyl)phenyl]triazol-4-yl]methyl]-5-chlorothiophene-2-carboxamide (PubChem CID 24997444) has the molecular formula C23H22ClN7O3S and a molecular weight of 512.00 g/mol. Its IUPAC name is N-[[1-[2-(3-aminopropylcarbamoyl)-4-(2-oxo-1-pyridinyl)phenyl]triazol-4-yl]methyl]-5-chlorothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[[1-[2-(3-aminopropylcarbamoyl)-4-(2-oxo-1-pyridinyl)phenyl]triazol-4-yl]methyl]-5-chlorothiophene-2-carboxamide
PubChem CID24997444
Molecular FormulaC23H22ClN7O3S
Molecular Weight512.00 g/mol
Exact Mass511.12
IUPAC NameN-[[1-[2-(3-aminopropylcarbamoyl)-4-(2-oxo-1-pyridinyl)phenyl]triazol-4-yl]methyl]-5-chlorothiophene-2-carboxamide
SMILESNCCCNC(=O)c1cc(-n2ccccc2=O)ccc1-n1cc(CNC(=O)c2ccc(Cl)s2)nn1
InChIInChI=1S/C23H22ClN7O3S/c24-20-8-7-19(35-20)23(34)27-13-15-14-31(29-28-15)18-6-5-16(30-11-2-1-4-21(30)32)12-17(18)22(33)26-10-3-9-25/h1-2,4-8,11-12,14H,3,9-10,13,25H2,(H,26,33)(H,27,34)
InChIKeyKZYJZOMWQOUEMZ-UHFFFAOYSA-N
XLogP2.14
TPSA136.93 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.00
LogP ≤ 52.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-chloro-N-{4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl}-4-(1H-1,2,3-triazol-1-ylmethyl)thiophene-2-carboxamide
CID 18376882
1-[4-(phenylcarbamoyl)phenyl]-N-(thiophen-2-ylmethyl)triazole-4-carboxamide
CID 168475855
N-{1-[1-(4-fluoro-3-methylphenyl)-1H-1,2,3-triazole-4-carbonyl]piperidin-4-yl}thiophene-2-carboxamide
CID 49665494
N-(1-(1-(4-fluoro-3-methylphenyl)-1H-1,2,3-triazole-4-carbonyl)piperidin-4-yl)-2-(thiophen-2-yl)acetamide
CID 49665499
5-chloro-N-[[1-[2-fluoro-4-(2-oxopyrazin-1-yl)phenyl]triazol-4-yl]methyl]thiophene-2-carboxamide
CID 24987989
5-chloro-N-[[1-[2-fluoro-4-(2-oxopyrimidin-1-yl)phenyl]triazol-4-yl]methyl]thiophene-2-carboxamide
CID 24987990
5-chloro-N-[[1-[2-fluoro-4-(2-oxo-1,3-diazinan-1-yl)phenyl]triazol-4-yl]methyl]thiophene-2-carboxamide
CID 24987991
5-chloro-N-[[1-[2-fluoro-4-(3-methyl-2-oxo-1,3-diazinan-1-yl)phenyl]triazol-4-yl]methyl]thiophene-2-carboxamide
CID 24987992
5-chloro-N-[[1-[2-fluoro-4-(2-oxopiperidin-1-yl)phenyl]triazol-4-yl]methyl]thiophene-2-carboxamide
CID 24987993
5-chloro-N-[[1-[3-fluoro-4-(2-oxo-1-pyridinyl)phenyl]triazol-4-yl]methyl]thiophene-2-carboxamide
CID 24988363
N-[[1-[4-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)phenyl]triazol-4-yl]methyl]-5-chlorothiophene-2-carboxamide
CID 24989466
5-chloro-N-[[1-[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]triazol-4-yl]methyl]thiophene-2-carboxamide
CID 57640539

Frequently Asked Questions

What is the IUPAC name of N-[[1-[2-(3-aminopropylcarbamoyl)-4-(2-oxo-1-pyridinyl)phenyl]triazol-4-yl]methyl]-5-chlorothiophene-2-carboxamide?
The IUPAC name of N-[[1-[2-(3-aminopropylcarbamoyl)-4-(2-oxo-1-pyridinyl)phenyl]triazol-4-yl]methyl]-5-chlorothiophene-2-carboxamide (CID 24997444) is N-[[1-[2-(3-aminopropylcarbamoyl)-4-(2-oxo-1-pyridinyl)phenyl]triazol-4-yl]methyl]-5-chlorothiophene-2-carboxamide.
What is the SMILES notation for N-[[1-[2-(3-aminopropylcarbamoyl)-4-(2-oxo-1-pyridinyl)phenyl]triazol-4-yl]methyl]-5-chlorothiophene-2-carboxamide?
The canonical SMILES for N-[[1-[2-(3-aminopropylcarbamoyl)-4-(2-oxo-1-pyridinyl)phenyl]triazol-4-yl]methyl]-5-chlorothiophene-2-carboxamide is NCCCNC(=O)c1cc(-n2ccccc2=O)ccc1-n1cc(CNC(=O)c2ccc(Cl)s2)nn1.
What is the InChIKey of N-[[1-[2-(3-aminopropylcarbamoyl)-4-(2-oxo-1-pyridinyl)phenyl]triazol-4-yl]methyl]-5-chlorothiophene-2-carboxamide?
The InChIKey is KZYJZOMWQOUEMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClN7O3S/c24-20-8-7-19(35-20)23(34)27-13-15-14-31(29-28-15)18-6-5-16(30-11-2-1-4-21(30)32)12-17(18)22(33)26-10-3-9-25/h1-2,4-8,11-12,14H,3,9-10,13,25H2,(H,26,33)(H,27,34).
What are the key properties of N-[[1-[2-(3-aminopropylcarbamoyl)-4-(2-oxo-1-pyridinyl)phenyl]triazol-4-yl]methyl]-5-chlorothiophene-2-carboxamide?
N-[[1-[2-(3-aminopropylcarbamoyl)-4-(2-oxo-1-pyridinyl)phenyl]triazol-4-yl]methyl]-5-chlorothiophene-2-carboxamide has a molecular weight of 512.00 g/mol, XLogP of 2.14, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[2-(3-aminopropylcarbamoyl)-4-(2-oxo-1-pyridinyl)phenyl]triazol-4-yl]methyl]-5-chlorothiophene-2-carboxamide is sourced from PubChem (CID 24997444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).