(5S)-3-[(3-chlorophenyl)methyl]-N-[(2-phenyltriazol-4-yl)methyl]-4,5-dihydro-1,2-oxazole-5-carboxamide

C20H18ClN5O2 — CID 25294325

IUPAC(5S)-3-[(3-chlorophenyl)methyl]-N-[(2-phenyltriazol-4-yl)methyl]-4,5-dihydro-1,2-oxazole-5-carboxamide
SMILESO=C(NCc1cnn(-c2ccccc2)n1)[C@@H]1CC(Cc2cccc(Cl)c2)=NO1
InChIInChI=1S/C20H18ClN5O2/c21-15-6-4-5-14(9-15)10-16-11-19(28-25-16)20(27)22-12-17-13-23-26(24-17)18-7-2-1-3-8-18/h1-9,13,19H,10-12H2,(H,22,27)/t19-/m0/s1
InChIKeyJSSPMXWYJAVVET-IBGZPJMESA-N
MW395.85 g/mol
LogP2.92
Rot. Bonds6

About (5S)-3-[(3-chlorophenyl)methyl]-N-[(2-phenyltriazol-4-yl)methyl]-4,5-dihydro-1,2-oxazole-5-carboxamide

(5S)-3-[(3-chlorophenyl)methyl]-N-[(2-phenyltriazol-4-yl)methyl]-4,5-dihydro-1,2-oxazole-5-carboxamide (PubChem CID 25294325) has the molecular formula C20H18ClN5O2 and a molecular weight of 395.85 g/mol. Its IUPAC name is (5S)-3-[(3-chlorophenyl)methyl]-N-[(2-phenyltriazol-4-yl)methyl]-4,5-dihydro-1,2-oxazole-5-carboxamide.

Molecular Properties

Compound Name(5S)-3-[(3-chlorophenyl)methyl]-N-[(2-phenyltriazol-4-yl)methyl]-4,5-dihydro-1,2-oxazole-5-carboxamide
PubChem CID25294325
Molecular FormulaC20H18ClN5O2
Molecular Weight395.85 g/mol
Exact Mass395.11
IUPAC Name(5S)-3-[(3-chlorophenyl)methyl]-N-[(2-phenyltriazol-4-yl)methyl]-4,5-dihydro-1,2-oxazole-5-carboxamide
SMILESO=C(NCc1cnn(-c2ccccc2)n1)[C@@H]1CC(Cc2cccc(Cl)c2)=NO1
InChIInChI=1S/C20H18ClN5O2/c21-15-6-4-5-14(9-15)10-16-11-19(28-25-16)20(27)22-12-17-13-23-26(24-17)18-7-2-1-3-8-18/h1-9,13,19H,10-12H2,(H,22,27)/t19-/m0/s1
InChIKeyJSSPMXWYJAVVET-IBGZPJMESA-N
XLogP2.92
TPSA81.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.85
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-[(3-chlorophenyl)methyl]-N-[(2-phenyltriazol-4-yl)methyl]-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 45235678
3-benzyl-N-[(2-phenyltriazol-4-yl)methyl]-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 45229854
(5R)-3-[(3-chlorophenyl)methyl]-N-[(2-methylphenyl)methyl]-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 42366800
3-[(3-chlorophenyl)methyl]-N-[(4-phenyloxan-4-yl)methyl]-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 45191142
3-(1,3-benzodioxol-5-ylmethyl)-N-[2-(3-chlorophenyl)ethyl]-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 45229136
[(5S)-3-[(3-chlorophenyl)methyl]-4,5-dihydro-1,2-oxazol-5-yl]-[4-[(S)-hydroxy(phenyl)methyl]piperidin-1-yl]methanone
CID 26357161
3-[(3-chlorophenyl)methyl]-N-(3-hydroxy-3-prop-2-enylhex-5-en-2-yl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 45196354
[(5R)-3-[(3-chlorophenyl)methyl]-4,5-dihydro-1,2-oxazol-5-yl]-[(3S)-3-methoxypiperidin-1-yl]methanone
CID 26356640
(5R)-3-[(3-chlorophenyl)methyl]-N-[(1,3-dimethylpyrazol-4-yl)methyl]-N-methyl-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 42500129
N-[(3-fluorophenyl)methyl]-3-(naphthalen-1-ylmethyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 118754931
(5S)-3-benzyl-N-[2-(4-phenyl-1,3-thiazol-2-yl)ethyl]-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 26343681
(5S)-N-(1,3-benzodioxol-5-ylmethyl)-3-(2-phenylethyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 42367205

Frequently Asked Questions

What is the IUPAC name of (5S)-3-[(3-chlorophenyl)methyl]-N-[(2-phenyltriazol-4-yl)methyl]-4,5-dihydro-1,2-oxazole-5-carboxamide?
The IUPAC name of (5S)-3-[(3-chlorophenyl)methyl]-N-[(2-phenyltriazol-4-yl)methyl]-4,5-dihydro-1,2-oxazole-5-carboxamide (CID 25294325) is (5S)-3-[(3-chlorophenyl)methyl]-N-[(2-phenyltriazol-4-yl)methyl]-4,5-dihydro-1,2-oxazole-5-carboxamide.
What is the SMILES notation for (5S)-3-[(3-chlorophenyl)methyl]-N-[(2-phenyltriazol-4-yl)methyl]-4,5-dihydro-1,2-oxazole-5-carboxamide?
The canonical SMILES for (5S)-3-[(3-chlorophenyl)methyl]-N-[(2-phenyltriazol-4-yl)methyl]-4,5-dihydro-1,2-oxazole-5-carboxamide is O=C(NCc1cnn(-c2ccccc2)n1)[C@@H]1CC(Cc2cccc(Cl)c2)=NO1.
What is the InChIKey of (5S)-3-[(3-chlorophenyl)methyl]-N-[(2-phenyltriazol-4-yl)methyl]-4,5-dihydro-1,2-oxazole-5-carboxamide?
The InChIKey is JSSPMXWYJAVVET-IBGZPJMESA-N. The full InChI is InChI=1S/C20H18ClN5O2/c21-15-6-4-5-14(9-15)10-16-11-19(28-25-16)20(27)22-12-17-13-23-26(24-17)18-7-2-1-3-8-18/h1-9,13,19H,10-12H2,(H,22,27)/t19-/m0/s1.
What are the key properties of (5S)-3-[(3-chlorophenyl)methyl]-N-[(2-phenyltriazol-4-yl)methyl]-4,5-dihydro-1,2-oxazole-5-carboxamide?
(5S)-3-[(3-chlorophenyl)methyl]-N-[(2-phenyltriazol-4-yl)methyl]-4,5-dihydro-1,2-oxazole-5-carboxamide has a molecular weight of 395.85 g/mol, XLogP of 2.92, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-3-[(3-chlorophenyl)methyl]-N-[(2-phenyltriazol-4-yl)methyl]-4,5-dihydro-1,2-oxazole-5-carboxamide is sourced from PubChem (CID 25294325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).