2-(3-phenylpropyl)-N-[1-(1,2,4-triazol-1-yl)propan-2-yl]-1,3-benzoxazole-5-carboxamide

C22H23N5O2 — CID 45188566

IUPAC2-(3-phenylpropyl)-N-[1-(1,2,4-triazol-1-yl)propan-2-yl]-1,3-benzoxazole-5-carboxamide
SMILESCC(Cn1cncn1)NC(=O)c1ccc2oc(CCCc3ccccc3)nc2c1
InChIInChI=1S/C22H23N5O2/c1-16(13-27-15-23-14-24-27)25-22(28)18-10-11-20-19(12-18)26-21(29-20)9-5-8-17-6-3-2-4-7-17/h2-4,6-7,10-12,14-16H,5,8-9,13H2,1H3,(H,25,28)
InChIKeyVSRGDSOURKGFLB-UHFFFAOYSA-N
MW389.46 g/mol
LogP3.41
Rot. Bonds8

About 2-(3-phenylpropyl)-N-[1-(1,2,4-triazol-1-yl)propan-2-yl]-1,3-benzoxazole-5-carboxamide

2-(3-phenylpropyl)-N-[1-(1,2,4-triazol-1-yl)propan-2-yl]-1,3-benzoxazole-5-carboxamide (PubChem CID 45188566) has the molecular formula C22H23N5O2 and a molecular weight of 389.46 g/mol. Its IUPAC name is 2-(3-phenylpropyl)-N-[1-(1,2,4-triazol-1-yl)propan-2-yl]-1,3-benzoxazole-5-carboxamide.

Molecular Properties

Compound Name2-(3-phenylpropyl)-N-[1-(1,2,4-triazol-1-yl)propan-2-yl]-1,3-benzoxazole-5-carboxamide
PubChem CID45188566
Molecular FormulaC22H23N5O2
Molecular Weight389.46 g/mol
Exact Mass389.19
IUPAC Name2-(3-phenylpropyl)-N-[1-(1,2,4-triazol-1-yl)propan-2-yl]-1,3-benzoxazole-5-carboxamide
SMILESCC(Cn1cncn1)NC(=O)c1ccc2oc(CCCc3ccccc3)nc2c1
InChIInChI=1S/C22H23N5O2/c1-16(13-27-15-23-14-24-27)25-22(28)18-10-11-20-19(12-18)26-21(29-20)9-5-8-17-6-3-2-4-7-17/h2-4,6-7,10-12,14-16H,5,8-9,13H2,1H3,(H,25,28)
InChIKeyVSRGDSOURKGFLB-UHFFFAOYSA-N
XLogP3.41
TPSA85.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.46
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-(3-phenylpropyl)-N-[1-(1,2,4-triazol-1-yl)propan-2-yl]-1,3-benzoxazole-5-carboxamide with MolForge

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Related Compounds

N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-2-(3-phenylpropyl)-1,3-benzoxazole-5-carboxamide
CID 42380482
methyl 4-methylsulfanyl-2-[[2-(3-phenylpropyl)-1,3-benzoxazole-5-carbonyl]amino]butanoate
CID 45245990
N-[(2S)-1-amino-1-oxopropan-2-yl]-2-(2-phenylethyl)-1,3-benzoxazole-5-carboxamide
CID 28729704
N-[(1,5-dimethylpyrazol-3-yl)methyl]-2-(3-phenylpropyl)-1,3-benzoxazole-5-carboxamide
CID 42526152
1-(2-phenylethyl)-N-[(2S)-1-(1,2,4-triazol-1-yl)propan-2-yl]triazole-4-carboxamide
CID 25281033
2-(benzylamino)-N-[1-(1,2,4-triazol-1-yl)propan-2-yl]benzamide
CID 75394822
5-methyl-2-phenyl-N-[1-(1,2,4-triazol-1-yl)propan-2-yl]furan-3-carboxamide
CID 45246576
N-[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]-2-(3-phenylpropyl)-1,3-benzoxazole-5-carboxamide
CID 26392046
1-methyl-6-oxo-N-[1-(1,2,4-triazol-1-yl)propan-2-yl]pyridine-3-carboxamide
CID 75461996
2-phenylmethoxy-N-[1-(1,2,4-triazol-1-yl)propan-2-yl]benzamide
CID 135104972
(2R)-N-[(5-tert-butyl-1,3-benzoxazol-2-yl)methyl]-1-(1,2,4-triazol-1-yl)propan-2-amine
CID 95223818
2-butyl-N-[(1R)-1-(1-methylpyrazol-4-yl)ethyl]-1,3-benzoxazole-5-carboxamide
CID 42241471

Frequently Asked Questions

What is the IUPAC name of 2-(3-phenylpropyl)-N-[1-(1,2,4-triazol-1-yl)propan-2-yl]-1,3-benzoxazole-5-carboxamide?
The IUPAC name of 2-(3-phenylpropyl)-N-[1-(1,2,4-triazol-1-yl)propan-2-yl]-1,3-benzoxazole-5-carboxamide (CID 45188566) is 2-(3-phenylpropyl)-N-[1-(1,2,4-triazol-1-yl)propan-2-yl]-1,3-benzoxazole-5-carboxamide.
What is the SMILES notation for 2-(3-phenylpropyl)-N-[1-(1,2,4-triazol-1-yl)propan-2-yl]-1,3-benzoxazole-5-carboxamide?
The canonical SMILES for 2-(3-phenylpropyl)-N-[1-(1,2,4-triazol-1-yl)propan-2-yl]-1,3-benzoxazole-5-carboxamide is CC(Cn1cncn1)NC(=O)c1ccc2oc(CCCc3ccccc3)nc2c1.
What is the InChIKey of 2-(3-phenylpropyl)-N-[1-(1,2,4-triazol-1-yl)propan-2-yl]-1,3-benzoxazole-5-carboxamide?
The InChIKey is VSRGDSOURKGFLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5O2/c1-16(13-27-15-23-14-24-27)25-22(28)18-10-11-20-19(12-18)26-21(29-20)9-5-8-17-6-3-2-4-7-17/h2-4,6-7,10-12,14-16H,5,8-9,13H2,1H3,(H,25,28).
What are the key properties of 2-(3-phenylpropyl)-N-[1-(1,2,4-triazol-1-yl)propan-2-yl]-1,3-benzoxazole-5-carboxamide?
2-(3-phenylpropyl)-N-[1-(1,2,4-triazol-1-yl)propan-2-yl]-1,3-benzoxazole-5-carboxamide has a molecular weight of 389.46 g/mol, XLogP of 3.41, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-phenylpropyl)-N-[1-(1,2,4-triazol-1-yl)propan-2-yl]-1,3-benzoxazole-5-carboxamide is sourced from PubChem (CID 45188566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).