(5S)-N-[3-(benzimidazol-1-yl)propyl]-3-phenyl-4,5-dihydro-1,2-oxazole-5-carboxamide

C20H20N4O2 — CID 94035740

IUPAC(5S)-N-[3-(benzimidazol-1-yl)propyl]-3-phenyl-4,5-dihydro-1,2-oxazole-5-carboxamide
SMILESO=C(NCCCn1cnc2ccccc21)[C@@H]1CC(c2ccccc2)=NO1
InChIInChI=1S/C20H20N4O2/c25-20(19-13-17(23-26-19)15-7-2-1-3-8-15)21-11-6-12-24-14-22-16-9-4-5-10-18(16)24/h1-5,7-10,14,19H,6,11-13H2,(H,21,25)/t19-/m0/s1
InChIKeyDIFPIZMCIJLPSE-IBGZPJMESA-N
MW348.41 g/mol
LogP2.74
Rot. Bonds6

About (5S)-N-[3-(benzimidazol-1-yl)propyl]-3-phenyl-4,5-dihydro-1,2-oxazole-5-carboxamide

(5S)-N-[3-(benzimidazol-1-yl)propyl]-3-phenyl-4,5-dihydro-1,2-oxazole-5-carboxamide (PubChem CID 94035740) has the molecular formula C20H20N4O2 and a molecular weight of 348.41 g/mol. Its IUPAC name is (5S)-N-[3-(benzimidazol-1-yl)propyl]-3-phenyl-4,5-dihydro-1,2-oxazole-5-carboxamide.

Molecular Properties

Compound Name(5S)-N-[3-(benzimidazol-1-yl)propyl]-3-phenyl-4,5-dihydro-1,2-oxazole-5-carboxamide
PubChem CID94035740
Molecular FormulaC20H20N4O2
Molecular Weight348.41 g/mol
Exact Mass348.16
IUPAC Name(5S)-N-[3-(benzimidazol-1-yl)propyl]-3-phenyl-4,5-dihydro-1,2-oxazole-5-carboxamide
SMILESO=C(NCCCn1cnc2ccccc21)[C@@H]1CC(c2ccccc2)=NO1
InChIInChI=1S/C20H20N4O2/c25-20(19-13-17(23-26-19)15-7-2-1-3-8-15)21-11-6-12-24-14-22-16-9-4-5-10-18(16)24/h1-5,7-10,14,19H,6,11-13H2,(H,21,25)/t19-/m0/s1
InChIKeyDIFPIZMCIJLPSE-IBGZPJMESA-N
XLogP2.74
TPSA68.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.41
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3S)-N-[3-(benzimidazol-1-yl)propyl]-1-oxo-3,4-dihydroisochromene-3-carboxamide
CID 94491723
(2R)-N-[3-(benzimidazol-1-yl)propyl]pyrrolidine-2-carboxamide
CID 103813325
N-[3-(benzimidazol-1-yl)propyl]-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxamide
CID 51273849
(E)-4-[3-(benzimidazol-1-yl)propylamino]-4-oxobut-2-enoic acid
CID 60940726
N-[3-(benzimidazol-1-yl)propyl]-2,2-dimethylpropanamide
CID 47127030
3-(4-fluorophenyl)-N-(3-pyrazol-1-ylpropyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 19493513
1-(benzenesulfonyl)-N-[3-(benzimidazol-1-yl)propyl]piperidine-4-carboxamide
CID 55408023
N-[3-(benzimidazol-1-yl)propyl]-4-chlorobutanamide
CID 63308679
1-amino-N-[3-(benzimidazol-1-yl)propyl]cyclopentane-1-carboxamide
CID 61250242
N-[2-(2-methylprop-2-enoxy)ethyl]-3-phenyl-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 115700378
3-[3-(benzimidazol-1-yl)propyl]-1-(cyclobutylmethyl)-1-methylurea
CID 56787596
1-[3-(benzimidazol-1-yl)propyl]-3-(2,3-dihydro-1-benzofuran-2-ylmethyl)urea
CID 55740162

Frequently Asked Questions

What is the IUPAC name of (5S)-N-[3-(benzimidazol-1-yl)propyl]-3-phenyl-4,5-dihydro-1,2-oxazole-5-carboxamide?
The IUPAC name of (5S)-N-[3-(benzimidazol-1-yl)propyl]-3-phenyl-4,5-dihydro-1,2-oxazole-5-carboxamide (CID 94035740) is (5S)-N-[3-(benzimidazol-1-yl)propyl]-3-phenyl-4,5-dihydro-1,2-oxazole-5-carboxamide.
What is the SMILES notation for (5S)-N-[3-(benzimidazol-1-yl)propyl]-3-phenyl-4,5-dihydro-1,2-oxazole-5-carboxamide?
The canonical SMILES for (5S)-N-[3-(benzimidazol-1-yl)propyl]-3-phenyl-4,5-dihydro-1,2-oxazole-5-carboxamide is O=C(NCCCn1cnc2ccccc21)[C@@H]1CC(c2ccccc2)=NO1.
What is the InChIKey of (5S)-N-[3-(benzimidazol-1-yl)propyl]-3-phenyl-4,5-dihydro-1,2-oxazole-5-carboxamide?
The InChIKey is DIFPIZMCIJLPSE-IBGZPJMESA-N. The full InChI is InChI=1S/C20H20N4O2/c25-20(19-13-17(23-26-19)15-7-2-1-3-8-15)21-11-6-12-24-14-22-16-9-4-5-10-18(16)24/h1-5,7-10,14,19H,6,11-13H2,(H,21,25)/t19-/m0/s1.
What are the key properties of (5S)-N-[3-(benzimidazol-1-yl)propyl]-3-phenyl-4,5-dihydro-1,2-oxazole-5-carboxamide?
(5S)-N-[3-(benzimidazol-1-yl)propyl]-3-phenyl-4,5-dihydro-1,2-oxazole-5-carboxamide has a molecular weight of 348.41 g/mol, XLogP of 2.74, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-N-[3-(benzimidazol-1-yl)propyl]-3-phenyl-4,5-dihydro-1,2-oxazole-5-carboxamide is sourced from PubChem (CID 94035740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).