(5S)-5-(1H-benzimidazol-2-ylmethyl)-N-[(3-chlorophenyl)methyl]-4,5-dihydro-1,2-oxazole-3-carboxamide

C19H17ClN4O2 — CID 95166875

IUPAC(5S)-5-(1H-benzimidazol-2-ylmethyl)-N-[(3-chlorophenyl)methyl]-4,5-dihydro-1,2-oxazole-3-carboxamide
SMILESO=C(NCc1cccc(Cl)c1)C1=NO[C@H](Cc2nc3ccccc3[nH]2)C1
InChIInChI=1S/C19H17ClN4O2/c20-13-5-3-4-12(8-13)11-21-19(25)17-9-14(26-24-17)10-18-22-15-6-1-2-7-16(15)23-18/h1-8,14H,9-11H2,(H,21,25)(H,22,23)/t14-/m0/s1
InChIKeyXZWVGNKFNFOVAC-AWEZNQCLSA-N
MW368.82 g/mol
LogP3.22
Rot. Bonds5

About (5S)-5-(1H-benzimidazol-2-ylmethyl)-N-[(3-chlorophenyl)methyl]-4,5-dihydro-1,2-oxazole-3-carboxamide

(5S)-5-(1H-benzimidazol-2-ylmethyl)-N-[(3-chlorophenyl)methyl]-4,5-dihydro-1,2-oxazole-3-carboxamide (PubChem CID 95166875) has the molecular formula C19H17ClN4O2 and a molecular weight of 368.82 g/mol. Its IUPAC name is (5S)-5-(1H-benzimidazol-2-ylmethyl)-N-[(3-chlorophenyl)methyl]-4,5-dihydro-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound Name(5S)-5-(1H-benzimidazol-2-ylmethyl)-N-[(3-chlorophenyl)methyl]-4,5-dihydro-1,2-oxazole-3-carboxamide
PubChem CID95166875
Molecular FormulaC19H17ClN4O2
Molecular Weight368.82 g/mol
Exact Mass368.10
IUPAC Name(5S)-5-(1H-benzimidazol-2-ylmethyl)-N-[(3-chlorophenyl)methyl]-4,5-dihydro-1,2-oxazole-3-carboxamide
SMILESO=C(NCc1cccc(Cl)c1)C1=NO[C@H](Cc2nc3ccccc3[nH]2)C1
InChIInChI=1S/C19H17ClN4O2/c20-13-5-3-4-12(8-13)11-21-19(25)17-9-14(26-24-17)10-18-22-15-6-1-2-7-16(15)23-18/h1-8,14H,9-11H2,(H,21,25)(H,22,23)/t14-/m0/s1
InChIKeyXZWVGNKFNFOVAC-AWEZNQCLSA-N
XLogP3.22
TPSA79.37 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.82
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(5S)-5-[[5-(3-chlorophenyl)-1,2,4-oxadiazol-3-yl]methyl]-N-[(2-methoxyphenyl)methyl]-4,5-dihydro-1,2-oxazole-3-carboxamide
CID 95166869
(5R)-5-[[5-(3-chlorophenyl)-1,2,4-oxadiazol-3-yl]methyl]-N-[(2-methoxyphenyl)methyl]-4,5-dihydro-1,2-oxazole-3-carboxamide
CID 95166870
(5S)-N-benzyl-5-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-4,5-dihydro-1,2-oxazole-3-carboxamide
CID 95166704
1-(1H-benzimidazol-2-ylmethyl)-3-(3-chlorophenyl)thiourea
CID 13196115
N-(1H-benzimidazol-2-ylmethyl)-6-oxo-4,5-dihydro-1H-pyridazine-3-carboxamide
CID 21008765
5-[[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]methyl]-N-[(4-fluorophenyl)methyl]-4,5-dihydro-1,2-oxazole-3-carboxamide
CID 46949406
1-[2-(1H-benzimidazol-2-yl)ethyl]-3-[(3,4-dichlorophenyl)methyl]urea
CID 59018321
N-[(3-chlorophenyl)methyl]-3-methyl-4-oxoquinazoline-2-carboxamide
CID 39335309
2-benzyl-N-[(3-chlorophenyl)methyl]-1,3-benzoxazole-6-carboxamide
CID 53089283
N-(1H-benzimidazol-2-ylmethyl)-4-chloro-2-nitrobenzamide
CID 18105058
4-(1H-benzimidazol-2-ylmethoxy)-N-benzyl-3-[(2,4-dichlorophenyl)methoxy]benzamide
CID 59874743
N-(1H-benzimidazol-2-ylmethyl)-6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
CID 51205051

Frequently Asked Questions

What is the IUPAC name of (5S)-5-(1H-benzimidazol-2-ylmethyl)-N-[(3-chlorophenyl)methyl]-4,5-dihydro-1,2-oxazole-3-carboxamide?
The IUPAC name of (5S)-5-(1H-benzimidazol-2-ylmethyl)-N-[(3-chlorophenyl)methyl]-4,5-dihydro-1,2-oxazole-3-carboxamide (CID 95166875) is (5S)-5-(1H-benzimidazol-2-ylmethyl)-N-[(3-chlorophenyl)methyl]-4,5-dihydro-1,2-oxazole-3-carboxamide.
What is the SMILES notation for (5S)-5-(1H-benzimidazol-2-ylmethyl)-N-[(3-chlorophenyl)methyl]-4,5-dihydro-1,2-oxazole-3-carboxamide?
The canonical SMILES for (5S)-5-(1H-benzimidazol-2-ylmethyl)-N-[(3-chlorophenyl)methyl]-4,5-dihydro-1,2-oxazole-3-carboxamide is O=C(NCc1cccc(Cl)c1)C1=NO[C@H](Cc2nc3ccccc3[nH]2)C1.
What is the InChIKey of (5S)-5-(1H-benzimidazol-2-ylmethyl)-N-[(3-chlorophenyl)methyl]-4,5-dihydro-1,2-oxazole-3-carboxamide?
The InChIKey is XZWVGNKFNFOVAC-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H17ClN4O2/c20-13-5-3-4-12(8-13)11-21-19(25)17-9-14(26-24-17)10-18-22-15-6-1-2-7-16(15)23-18/h1-8,14H,9-11H2,(H,21,25)(H,22,23)/t14-/m0/s1.
What are the key properties of (5S)-5-(1H-benzimidazol-2-ylmethyl)-N-[(3-chlorophenyl)methyl]-4,5-dihydro-1,2-oxazole-3-carboxamide?
(5S)-5-(1H-benzimidazol-2-ylmethyl)-N-[(3-chlorophenyl)methyl]-4,5-dihydro-1,2-oxazole-3-carboxamide has a molecular weight of 368.82 g/mol, XLogP of 3.22, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-(1H-benzimidazol-2-ylmethyl)-N-[(3-chlorophenyl)methyl]-4,5-dihydro-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 95166875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).