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

C23H22ClN5O2 — CID 17015379

IUPAC1-[3-(4-chlorophenyl)-2,1-benzoxazol-5-yl]-N-cyclohexyl-5-methyltriazole-4-carboxamide
SMILESCc1c(C(=O)NC2CCCCC2)nnn1-c1ccc2noc(-c3ccc(Cl)cc3)c2c1
InChIInChI=1S/C23H22ClN5O2/c1-14-21(23(30)25-17-5-3-2-4-6-17)26-28-29(14)18-11-12-20-19(13-18)22(31-27-20)15-7-9-16(24)10-8-15/h7-13,17H,2-6H2,1H3,(H,25,30)
InChIKeyQRFDOBBISDJFIJ-UHFFFAOYSA-N
MW435.92 g/mol
LogP5.10
Rot. Bonds4

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

1-[3-(4-chlorophenyl)-2,1-benzoxazol-5-yl]-N-cyclohexyl-5-methyltriazole-4-carboxamide (PubChem CID 17015379) has the molecular formula C23H22ClN5O2 and a molecular weight of 435.92 g/mol. Its IUPAC name is 1-[3-(4-chlorophenyl)-2,1-benzoxazol-5-yl]-N-cyclohexyl-5-methyltriazole-4-carboxamide.

Molecular Properties

Compound Name1-[3-(4-chlorophenyl)-2,1-benzoxazol-5-yl]-N-cyclohexyl-5-methyltriazole-4-carboxamide
PubChem CID17015379
Molecular FormulaC23H22ClN5O2
Molecular Weight435.92 g/mol
Exact Mass435.15
IUPAC Name1-[3-(4-chlorophenyl)-2,1-benzoxazol-5-yl]-N-cyclohexyl-5-methyltriazole-4-carboxamide
SMILESCc1c(C(=O)NC2CCCCC2)nnn1-c1ccc2noc(-c3ccc(Cl)cc3)c2c1
InChIInChI=1S/C23H22ClN5O2/c1-14-21(23(30)25-17-5-3-2-4-6-17)26-28-29(14)18-11-12-20-19(13-18)22(31-27-20)15-7-9-16(24)10-8-15/h7-13,17H,2-6H2,1H3,(H,25,30)
InChIKeyQRFDOBBISDJFIJ-UHFFFAOYSA-N
XLogP5.10
TPSA85.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.92
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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-benzyl-1-[3-(4-chlorophenyl)-2,1-benzoxazol-5-yl]-5-methyltriazole-4-carboxamide
CID 17015353
N-(3-acetylphenyl)-1-[3-(4-chlorophenyl)-2,1-benzoxazol-5-yl]-5-methyltriazole-4-carboxamide
CID 17014803
N-cycloheptyl-1-(3,4-dimethylphenyl)-5-methyltriazole-4-carboxamide
CID 46858317
1-[3-(4-bromophenyl)-2,1-benzoxazol-5-yl]-5-methyl-N-propyltriazole-4-carboxamide
CID 50749521
N-(3-chlorophenyl)-5-methyl-1-(3-phenyl-2,1-benzoxazol-5-yl)triazole-4-carboxamide
CID 16648940
1-(5-chloro-2-methylphenyl)-N-cyclopentyl-5-methyltriazole-4-carboxamide
CID 44782567
N-(4-fluorophenyl)-5-methyl-1-(3-phenyl-2,1-benzoxazol-5-yl)triazole-4-carboxamide
CID 16648933
5-methyl-1-(3-phenyl-2,1-benzoxazol-5-yl)-N-(pyridin-2-ylmethyl)triazole-4-carboxamide
CID 17015861
5-amino-1-(4-chlorophenyl)-N-cyclopentyltriazole-4-carboxamide
CID 6498258
1-(5-chloro-2-methoxyphenyl)-N-cycloheptyl-5-methyltriazole-4-carboxamide
CID 46857957

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-chlorophenyl)-2,1-benzoxazol-5-yl]-N-cyclohexyl-5-methyltriazole-4-carboxamide?
The IUPAC name of 1-[3-(4-chlorophenyl)-2,1-benzoxazol-5-yl]-N-cyclohexyl-5-methyltriazole-4-carboxamide (CID 17015379) is 1-[3-(4-chlorophenyl)-2,1-benzoxazol-5-yl]-N-cyclohexyl-5-methyltriazole-4-carboxamide.
What is the SMILES notation for 1-[3-(4-chlorophenyl)-2,1-benzoxazol-5-yl]-N-cyclohexyl-5-methyltriazole-4-carboxamide?
The canonical SMILES for 1-[3-(4-chlorophenyl)-2,1-benzoxazol-5-yl]-N-cyclohexyl-5-methyltriazole-4-carboxamide is Cc1c(C(=O)NC2CCCCC2)nnn1-c1ccc2noc(-c3ccc(Cl)cc3)c2c1.
What is the InChIKey of 1-[3-(4-chlorophenyl)-2,1-benzoxazol-5-yl]-N-cyclohexyl-5-methyltriazole-4-carboxamide?
The InChIKey is QRFDOBBISDJFIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClN5O2/c1-14-21(23(30)25-17-5-3-2-4-6-17)26-28-29(14)18-11-12-20-19(13-18)22(31-27-20)15-7-9-16(24)10-8-15/h7-13,17H,2-6H2,1H3,(H,25,30).
What are the key properties of 1-[3-(4-chlorophenyl)-2,1-benzoxazol-5-yl]-N-cyclohexyl-5-methyltriazole-4-carboxamide?
1-[3-(4-chlorophenyl)-2,1-benzoxazol-5-yl]-N-cyclohexyl-5-methyltriazole-4-carboxamide has a molecular weight of 435.92 g/mol, XLogP of 5.10, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-chlorophenyl)-2,1-benzoxazol-5-yl]-N-cyclohexyl-5-methyltriazole-4-carboxamide is sourced from PubChem (CID 17015379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).