2-cyclohexyl-N-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propyl]-1,3-benzoxazole-6-carboxamide

C21H27N5O2 — CID 72859517

IUPAC2-cyclohexyl-N-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propyl]-1,3-benzoxazole-6-carboxamide
SMILESCc1nc(C)n(CCCNC(=O)c2ccc3nc(C4CCCCC4)oc3c2)n1
InChIInChI=1S/C21H27N5O2/c1-14-23-15(2)26(25-14)12-6-11-22-20(27)17-9-10-18-19(13-17)28-21(24-18)16-7-4-3-5-8-16/h9-10,13,16H,3-8,11-12H2,1-2H3,(H,22,27)
InChIKeyFKZOTBQUBUPODZ-UHFFFAOYSA-N
MW381.48 g/mol
LogP3.90
Rot. Bonds6

About 2-cyclohexyl-N-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propyl]-1,3-benzoxazole-6-carboxamide

2-cyclohexyl-N-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propyl]-1,3-benzoxazole-6-carboxamide (PubChem CID 72859517) has the molecular formula C21H27N5O2 and a molecular weight of 381.48 g/mol. Its IUPAC name is 2-cyclohexyl-N-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propyl]-1,3-benzoxazole-6-carboxamide.

Molecular Properties

Compound Name2-cyclohexyl-N-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propyl]-1,3-benzoxazole-6-carboxamide
PubChem CID72859517
Molecular FormulaC21H27N5O2
Molecular Weight381.48 g/mol
Exact Mass381.22
IUPAC Name2-cyclohexyl-N-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propyl]-1,3-benzoxazole-6-carboxamide
SMILESCc1nc(C)n(CCCNC(=O)c2ccc3nc(C4CCCCC4)oc3c2)n1
InChIInChI=1S/C21H27N5O2/c1-14-23-15(2)26(25-14)12-6-11-22-20(27)17-9-10-18-19(13-17)28-21(24-18)16-7-4-3-5-8-16/h9-10,13,16H,3-8,11-12H2,1-2H3,(H,22,27)
InChIKeyFKZOTBQUBUPODZ-UHFFFAOYSA-N
XLogP3.90
TPSA85.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.48
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-cyclohexyl-N-(3-pyrazol-1-ylpropyl)-1,3-benzoxazole-6-carboxamide
CID 25382694
3-(azepan-1-ylmethyl)-N-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propyl]benzamide
CID 118792731
2-cyclopropyl-N-(2-imidazol-1-ylethyl)-1,3-benzoxazole-6-carboxamide
CID 25278720
N-[2-(1H-benzimidazol-2-yl)ethyl]-2-cyclohexyl-1,3-benzoxazole-6-carboxamide
CID 42596394
2-cyclohexyl-1,3-benzoxazole-6-carboxylic acid
CID 66771669
2-cyclopropyl-N-[2-(5-methyl-1H-imidazol-2-yl)ethyl]-1,3-benzoxazole-6-carboxamide
CID 42289150
N-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propyl]-2,3-dioxo-1,4-dihydroquinoxaline-6-carboxamide
CID 91793548
N-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethyl]-2-(3-methoxyphenyl)-1,3-benzoxazole-6-carboxamide
CID 72927113
3,5-dichloro-N-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propyl]-4-methylbenzamide
CID 72896651
N-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propyl]-3-(oxan-4-yl)imidazo[4,5-b]pyridine-6-carboxamide
CID 176504000
2-cyclohexyl-N-[(1R)-2-methoxy-1-(2-methylpyrazol-3-yl)ethyl]-1,3-benzoxazole-6-carboxamide
CID 97284536
N-[3-[(2R)-2-methylpiperidin-1-yl]propyl]-2-propan-2-yl-1,3-benzoxazole-6-carboxamide
CID 95074891

Frequently Asked Questions

What is the IUPAC name of 2-cyclohexyl-N-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propyl]-1,3-benzoxazole-6-carboxamide?
The IUPAC name of 2-cyclohexyl-N-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propyl]-1,3-benzoxazole-6-carboxamide (CID 72859517) is 2-cyclohexyl-N-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propyl]-1,3-benzoxazole-6-carboxamide.
What is the SMILES notation for 2-cyclohexyl-N-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propyl]-1,3-benzoxazole-6-carboxamide?
The canonical SMILES for 2-cyclohexyl-N-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propyl]-1,3-benzoxazole-6-carboxamide is Cc1nc(C)n(CCCNC(=O)c2ccc3nc(C4CCCCC4)oc3c2)n1.
What is the InChIKey of 2-cyclohexyl-N-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propyl]-1,3-benzoxazole-6-carboxamide?
The InChIKey is FKZOTBQUBUPODZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O2/c1-14-23-15(2)26(25-14)12-6-11-22-20(27)17-9-10-18-19(13-17)28-21(24-18)16-7-4-3-5-8-16/h9-10,13,16H,3-8,11-12H2,1-2H3,(H,22,27).
What are the key properties of 2-cyclohexyl-N-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propyl]-1,3-benzoxazole-6-carboxamide?
2-cyclohexyl-N-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propyl]-1,3-benzoxazole-6-carboxamide has a molecular weight of 381.48 g/mol, XLogP of 3.90, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexyl-N-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propyl]-1,3-benzoxazole-6-carboxamide is sourced from PubChem (CID 72859517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).