2-cyclopropyl-N-[(1S)-1-phenyl-3-(1,2,4-triazol-1-yl)propyl]-1,3-benzoxazole-6-carboxamide

C22H21N5O2 — CID 25301438

IUPAC2-cyclopropyl-N-[(1S)-1-phenyl-3-(1,2,4-triazol-1-yl)propyl]-1,3-benzoxazole-6-carboxamide
SMILESO=C(N[C@@H](CCn1cncn1)c1ccccc1)c1ccc2nc(C3CC3)oc2c1
InChIInChI=1S/C22H21N5O2/c28-21(17-8-9-19-20(12-17)29-22(26-19)16-6-7-16)25-18(15-4-2-1-3-5-15)10-11-27-14-23-13-24-27/h1-5,8-9,12-14,16,18H,6-7,10-11H2,(H,25,28)/t18-/m0/s1
InChIKeyNOWPSTQYPNOEIQ-SFHVURJKSA-N
MW387.44 g/mol
LogP3.86
Rot. Bonds7

About 2-cyclopropyl-N-[(1S)-1-phenyl-3-(1,2,4-triazol-1-yl)propyl]-1,3-benzoxazole-6-carboxamide

2-cyclopropyl-N-[(1S)-1-phenyl-3-(1,2,4-triazol-1-yl)propyl]-1,3-benzoxazole-6-carboxamide (PubChem CID 25301438) has the molecular formula C22H21N5O2 and a molecular weight of 387.44 g/mol. Its IUPAC name is 2-cyclopropyl-N-[(1S)-1-phenyl-3-(1,2,4-triazol-1-yl)propyl]-1,3-benzoxazole-6-carboxamide.

Molecular Properties

Compound Name2-cyclopropyl-N-[(1S)-1-phenyl-3-(1,2,4-triazol-1-yl)propyl]-1,3-benzoxazole-6-carboxamide
PubChem CID25301438
Molecular FormulaC22H21N5O2
Molecular Weight387.44 g/mol
Exact Mass387.17
IUPAC Name2-cyclopropyl-N-[(1S)-1-phenyl-3-(1,2,4-triazol-1-yl)propyl]-1,3-benzoxazole-6-carboxamide
SMILESO=C(N[C@@H](CCn1cncn1)c1ccccc1)c1ccc2nc(C3CC3)oc2c1
InChIInChI=1S/C22H21N5O2/c28-21(17-8-9-19-20(12-17)29-22(26-19)16-6-7-16)25-18(15-4-2-1-3-5-15)10-11-27-14-23-13-24-27/h1-5,8-9,12-14,16,18H,6-7,10-11H2,(H,25,28)/t18-/m0/s1
InChIKeyNOWPSTQYPNOEIQ-SFHVURJKSA-N
XLogP3.86
TPSA85.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.44
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(1R)-1-phenyl-3-(1,2,4-triazol-1-yl)propyl]-2H-benzotriazole-5-carboxamide
CID 99992535
2-cyclohexyl-N-[(1R)-2-methoxy-1-(2-methylpyrazol-3-yl)ethyl]-1,3-benzoxazole-6-carboxamide
CID 97284536
N-[(1S)-1-phenyl-3-(1,2,4-triazol-1-yl)propyl]imidazo[2,1-b][1,3]thiazole-6-carboxamide
CID 97140479
2-cyclopropyl-N-(2-imidazol-1-ylethyl)-1,3-benzoxazole-6-carboxamide
CID 25278720
N-[1-phenyl-3-(1,2,4-triazol-1-yl)propyl]-1H-pyrazolo[5,4-b]pyridine-6-carboxamide
CID 138809256
2-morpholin-4-yl-N-[1-phenyl-3-(1,2,4-triazol-1-yl)propyl]acetamide
CID 90652831
3-fluoro-N-[1-phenyl-3-(1,2,4-triazol-1-yl)propyl]pyridine-4-carboxamide
CID 90647997
N-[1-phenyl-3-(1,2,4-triazol-1-yl)propyl]-3-(tetrazol-1-yl)-1H-pyrazole-5-carboxamide
CID 146041158
2-cyclohexyl-N-(3-pyrazol-1-ylpropyl)-1,3-benzoxazole-6-carboxamide
CID 25382694
2-indazol-1-yl-N-[(1R)-1-phenyl-3-(1,2,4-triazol-1-yl)propyl]acetamide
CID 99999473
3-acetamido-4-methyl-N-[(1S)-1-phenyl-2-(1,2,4-triazol-1-yl)ethyl]benzamide
CID 52514812
3-acetamido-4-methyl-N-[(1R)-1-phenyl-2-(1,2,4-triazol-1-yl)ethyl]benzamide
CID 52514811

Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-N-[(1S)-1-phenyl-3-(1,2,4-triazol-1-yl)propyl]-1,3-benzoxazole-6-carboxamide?
The IUPAC name of 2-cyclopropyl-N-[(1S)-1-phenyl-3-(1,2,4-triazol-1-yl)propyl]-1,3-benzoxazole-6-carboxamide (CID 25301438) is 2-cyclopropyl-N-[(1S)-1-phenyl-3-(1,2,4-triazol-1-yl)propyl]-1,3-benzoxazole-6-carboxamide.
What is the SMILES notation for 2-cyclopropyl-N-[(1S)-1-phenyl-3-(1,2,4-triazol-1-yl)propyl]-1,3-benzoxazole-6-carboxamide?
The canonical SMILES for 2-cyclopropyl-N-[(1S)-1-phenyl-3-(1,2,4-triazol-1-yl)propyl]-1,3-benzoxazole-6-carboxamide is O=C(N[C@@H](CCn1cncn1)c1ccccc1)c1ccc2nc(C3CC3)oc2c1.
What is the InChIKey of 2-cyclopropyl-N-[(1S)-1-phenyl-3-(1,2,4-triazol-1-yl)propyl]-1,3-benzoxazole-6-carboxamide?
The InChIKey is NOWPSTQYPNOEIQ-SFHVURJKSA-N. The full InChI is InChI=1S/C22H21N5O2/c28-21(17-8-9-19-20(12-17)29-22(26-19)16-6-7-16)25-18(15-4-2-1-3-5-15)10-11-27-14-23-13-24-27/h1-5,8-9,12-14,16,18H,6-7,10-11H2,(H,25,28)/t18-/m0/s1.
What are the key properties of 2-cyclopropyl-N-[(1S)-1-phenyl-3-(1,2,4-triazol-1-yl)propyl]-1,3-benzoxazole-6-carboxamide?
2-cyclopropyl-N-[(1S)-1-phenyl-3-(1,2,4-triazol-1-yl)propyl]-1,3-benzoxazole-6-carboxamide has a molecular weight of 387.44 g/mol, XLogP of 3.86, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-N-[(1S)-1-phenyl-3-(1,2,4-triazol-1-yl)propyl]-1,3-benzoxazole-6-carboxamide is sourced from PubChem (CID 25301438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).