N-(3-acetylphenyl)-1-[3-(4-chlorophenyl)-2,1-benzoxazol-5-yl]-5-methyltriazole-4-carboxamide

C25H18ClN5O3 — CID 17014803

IUPACN-(3-acetylphenyl)-1-[3-(4-chlorophenyl)-2,1-benzoxazol-5-yl]-5-methyltriazole-4-carboxamide
SMILESCC(=O)c1cccc(NC(=O)c2nnn(-c3ccc4noc(-c5ccc(Cl)cc5)c4c3)c2C)c1
InChIInChI=1S/C25H18ClN5O3/c1-14-23(25(33)27-19-5-3-4-17(12-19)15(2)32)28-30-31(14)20-10-11-22-21(13-20)24(34-29-22)16-6-8-18(26)9-7-16/h3-13H,1-2H3,(H,27,33)
InChIKeyOQTXGQSEVUSIDB-UHFFFAOYSA-N
MW471.90 g/mol
LogP5.49
Rot. Bonds5

About N-(3-acetylphenyl)-1-[3-(4-chlorophenyl)-2,1-benzoxazol-5-yl]-5-methyltriazole-4-carboxamide

N-(3-acetylphenyl)-1-[3-(4-chlorophenyl)-2,1-benzoxazol-5-yl]-5-methyltriazole-4-carboxamide (PubChem CID 17014803) has the molecular formula C25H18ClN5O3 and a molecular weight of 471.90 g/mol. Its IUPAC name is N-(3-acetylphenyl)-1-[3-(4-chlorophenyl)-2,1-benzoxazol-5-yl]-5-methyltriazole-4-carboxamide.

Molecular Properties

Compound NameN-(3-acetylphenyl)-1-[3-(4-chlorophenyl)-2,1-benzoxazol-5-yl]-5-methyltriazole-4-carboxamide
PubChem CID17014803
Molecular FormulaC25H18ClN5O3
Molecular Weight471.90 g/mol
Exact Mass471.11
IUPAC NameN-(3-acetylphenyl)-1-[3-(4-chlorophenyl)-2,1-benzoxazol-5-yl]-5-methyltriazole-4-carboxamide
SMILESCC(=O)c1cccc(NC(=O)c2nnn(-c3ccc4noc(-c5ccc(Cl)cc5)c4c3)c2C)c1
InChIInChI=1S/C25H18ClN5O3/c1-14-23(25(33)27-19-5-3-4-17(12-19)15(2)32)28-30-31(14)20-10-11-22-21(13-20)24(34-29-22)16-6-8-18(26)9-7-16/h3-13H,1-2H3,(H,27,33)
InChIKeyOQTXGQSEVUSIDB-UHFFFAOYSA-N
XLogP5.49
TPSA102.91 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.90
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(3-chlorophenyl)-5-methyl-1-(3-phenyl-2,1-benzoxazol-5-yl)triazole-4-carboxamide
CID 16648940
N-benzyl-1-[3-(4-chlorophenyl)-2,1-benzoxazol-5-yl]-5-methyltriazole-4-carboxamide
CID 17015353
1-[3-(4-chlorophenyl)-2,1-benzoxazol-5-yl]-5-methyl-N-(2-phenylethyl)triazole-4-carboxamide
CID 17015386
1-[3-(4-chlorophenyl)-2,1-benzoxazol-5-yl]-5-methyl-N-prop-2-enyltriazole-4-carboxamide
CID 17014808
N-(4-fluorophenyl)-5-methyl-1-(3-phenyl-2,1-benzoxazol-5-yl)triazole-4-carboxamide
CID 16648933
1-[3-(4-chlorophenyl)-2,1-benzoxazol-5-yl]-N-cyclohexyl-5-methyltriazole-4-carboxamide
CID 17015379
N-(4-butylphenyl)-5-methyl-1-(3-phenyl-2,1-benzoxazol-5-yl)triazole-4-carboxamide
CID 17015341
1-[3-(4-bromophenyl)-2,1-benzoxazol-5-yl]-5-methyl-N-propyltriazole-4-carboxamide
CID 50749521
5-ethyl-N-(4-methylphenyl)-1-(3-phenyl-2,1-benzoxazol-5-yl)triazole-4-carboxamide
CID 43836988
N-(3-acetylphenyl)-3-(4-fluorophenyl)-2,1-benzoxazole-5-carboxamide
CID 46350554
1-(3-chloro-4-fluorophenyl)-N-(3-chlorophenyl)-5-methyltriazole-4-carboxamide
CID 58191737
5-methyl-1-(3-phenyl-2,1-benzoxazol-5-yl)-N-(pyridin-2-ylmethyl)triazole-4-carboxamide
CID 17015861

Frequently Asked Questions

What is the IUPAC name of N-(3-acetylphenyl)-1-[3-(4-chlorophenyl)-2,1-benzoxazol-5-yl]-5-methyltriazole-4-carboxamide?
The IUPAC name of N-(3-acetylphenyl)-1-[3-(4-chlorophenyl)-2,1-benzoxazol-5-yl]-5-methyltriazole-4-carboxamide (CID 17014803) is N-(3-acetylphenyl)-1-[3-(4-chlorophenyl)-2,1-benzoxazol-5-yl]-5-methyltriazole-4-carboxamide.
What is the SMILES notation for N-(3-acetylphenyl)-1-[3-(4-chlorophenyl)-2,1-benzoxazol-5-yl]-5-methyltriazole-4-carboxamide?
The canonical SMILES for N-(3-acetylphenyl)-1-[3-(4-chlorophenyl)-2,1-benzoxazol-5-yl]-5-methyltriazole-4-carboxamide is CC(=O)c1cccc(NC(=O)c2nnn(-c3ccc4noc(-c5ccc(Cl)cc5)c4c3)c2C)c1.
What is the InChIKey of N-(3-acetylphenyl)-1-[3-(4-chlorophenyl)-2,1-benzoxazol-5-yl]-5-methyltriazole-4-carboxamide?
The InChIKey is OQTXGQSEVUSIDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18ClN5O3/c1-14-23(25(33)27-19-5-3-4-17(12-19)15(2)32)28-30-31(14)20-10-11-22-21(13-20)24(34-29-22)16-6-8-18(26)9-7-16/h3-13H,1-2H3,(H,27,33).
What are the key properties of N-(3-acetylphenyl)-1-[3-(4-chlorophenyl)-2,1-benzoxazol-5-yl]-5-methyltriazole-4-carboxamide?
N-(3-acetylphenyl)-1-[3-(4-chlorophenyl)-2,1-benzoxazol-5-yl]-5-methyltriazole-4-carboxamide has a molecular weight of 471.90 g/mol, XLogP of 5.49, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-acetylphenyl)-1-[3-(4-chlorophenyl)-2,1-benzoxazol-5-yl]-5-methyltriazole-4-carboxamide is sourced from PubChem (CID 17014803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).