(5R)-3-benzhydryl-N-(3-methylsulfanylpropyl)-4,5-dihydro-1,2-oxazole-5-carboxamide

C21H24N2O2S — CID 42438989

IUPAC(5R)-3-benzhydryl-N-(3-methylsulfanylpropyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
SMILESCSCCCNC(=O)[C@H]1CC(C(c2ccccc2)c2ccccc2)=NO1
InChIInChI=1S/C21H24N2O2S/c1-26-14-8-13-22-21(24)19-15-18(23-25-19)20(16-9-4-2-5-10-16)17-11-6-3-7-12-17/h2-7,9-12,19-20H,8,13-15H2,1H3,(H,22,24)/t19-/m1/s1
InChIKeyAAENCAIBSMUUST-LJQANCHMSA-N
MW368.50 g/mol
LogP3.83
Rot. Bonds8

About (5R)-3-benzhydryl-N-(3-methylsulfanylpropyl)-4,5-dihydro-1,2-oxazole-5-carboxamide

(5R)-3-benzhydryl-N-(3-methylsulfanylpropyl)-4,5-dihydro-1,2-oxazole-5-carboxamide (PubChem CID 42438989) has the molecular formula C21H24N2O2S and a molecular weight of 368.50 g/mol. Its IUPAC name is (5R)-3-benzhydryl-N-(3-methylsulfanylpropyl)-4,5-dihydro-1,2-oxazole-5-carboxamide.

Molecular Properties

Compound Name(5R)-3-benzhydryl-N-(3-methylsulfanylpropyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
PubChem CID42438989
Molecular FormulaC21H24N2O2S
Molecular Weight368.50 g/mol
Exact Mass368.16
IUPAC Name(5R)-3-benzhydryl-N-(3-methylsulfanylpropyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
SMILESCSCCCNC(=O)[C@H]1CC(C(c2ccccc2)c2ccccc2)=NO1
InChIInChI=1S/C21H24N2O2S/c1-26-14-8-13-22-21(24)19-15-18(23-25-19)20(16-9-4-2-5-10-16)17-11-6-3-7-12-17/h2-7,9-12,19-20H,8,13-15H2,1H3,(H,22,24)/t19-/m1/s1
InChIKeyAAENCAIBSMUUST-LJQANCHMSA-N
XLogP3.83
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.50
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5R)-3-benzhydryl-N-(3-methylsulfanylpropyl)-4,5-dihydro-1,2-oxazole-5-carboxamide?
The IUPAC name of (5R)-3-benzhydryl-N-(3-methylsulfanylpropyl)-4,5-dihydro-1,2-oxazole-5-carboxamide (CID 42438989) is (5R)-3-benzhydryl-N-(3-methylsulfanylpropyl)-4,5-dihydro-1,2-oxazole-5-carboxamide.
What is the SMILES notation for (5R)-3-benzhydryl-N-(3-methylsulfanylpropyl)-4,5-dihydro-1,2-oxazole-5-carboxamide?
The canonical SMILES for (5R)-3-benzhydryl-N-(3-methylsulfanylpropyl)-4,5-dihydro-1,2-oxazole-5-carboxamide is CSCCCNC(=O)[C@H]1CC(C(c2ccccc2)c2ccccc2)=NO1.
What is the InChIKey of (5R)-3-benzhydryl-N-(3-methylsulfanylpropyl)-4,5-dihydro-1,2-oxazole-5-carboxamide?
The InChIKey is AAENCAIBSMUUST-LJQANCHMSA-N. The full InChI is InChI=1S/C21H24N2O2S/c1-26-14-8-13-22-21(24)19-15-18(23-25-19)20(16-9-4-2-5-10-16)17-11-6-3-7-12-17/h2-7,9-12,19-20H,8,13-15H2,1H3,(H,22,24)/t19-/m1/s1.
What are the key properties of (5R)-3-benzhydryl-N-(3-methylsulfanylpropyl)-4,5-dihydro-1,2-oxazole-5-carboxamide?
(5R)-3-benzhydryl-N-(3-methylsulfanylpropyl)-4,5-dihydro-1,2-oxazole-5-carboxamide has a molecular weight of 368.50 g/mol, XLogP of 3.83, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-3-benzhydryl-N-(3-methylsulfanylpropyl)-4,5-dihydro-1,2-oxazole-5-carboxamide is sourced from PubChem (CID 42438989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).