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

C21H22N2O4 — CID 94829182

IUPAC(5S)-N-[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]-5-phenyl-4,5-dihydro-1,2-oxazole-3-carboxamide
SMILESCC(C)(CNC(=O)C1=NO[C@H](c2ccccc2)C1)c1ccc2c(c1)OCO2
InChIInChI=1S/C21H22N2O4/c1-21(2,15-8-9-17-19(10-15)26-13-25-17)12-22-20(24)16-11-18(27-23-16)14-6-4-3-5-7-14/h3-10,18H,11-13H2,1-2H3,(H,22,24)/t18-/m0/s1
InChIKeySBWKGILRKOJMHZ-SFHVURJKSA-N
MW366.42 g/mol
LogP3.33
Rot. Bonds5

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

(5S)-N-[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]-5-phenyl-4,5-dihydro-1,2-oxazole-3-carboxamide (PubChem CID 94829182) has the molecular formula C21H22N2O4 and a molecular weight of 366.42 g/mol. Its IUPAC name is (5S)-N-[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]-5-phenyl-4,5-dihydro-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound Name(5S)-N-[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]-5-phenyl-4,5-dihydro-1,2-oxazole-3-carboxamide
PubChem CID94829182
Molecular FormulaC21H22N2O4
Molecular Weight366.42 g/mol
Exact Mass366.16
IUPAC Name(5S)-N-[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]-5-phenyl-4,5-dihydro-1,2-oxazole-3-carboxamide
SMILESCC(C)(CNC(=O)C1=NO[C@H](c2ccccc2)C1)c1ccc2c(c1)OCO2
InChIInChI=1S/C21H22N2O4/c1-21(2,15-8-9-17-19(10-15)26-13-25-17)12-22-20(24)16-11-18(27-23-16)14-6-4-3-5-7-14/h3-10,18H,11-13H2,1-2H3,(H,22,24)/t18-/m0/s1
InChIKeySBWKGILRKOJMHZ-SFHVURJKSA-N
XLogP3.33
TPSA69.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.42
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]carbamoyl]benzoic acid
CID 119183117
(5S)-N-(2-benzamidoethyl)-5-phenyl-4,5-dihydro-1,2-oxazole-3-carboxamide
CID 94538881
N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-2-phenylacetamide
CID 113090597
N-[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]-3-phenylimidazole-4-carboxamide
CID 71685686
N-[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]-1,2-oxazole-3-carboxamide
CID 71935205
N-[(2S)-2-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]benzamide
CID 95982841
N-[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]oxirane-2-carboxamide
CID 154880133
N-[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]-2-(methylamino)acetamide
CID 115152169
N-[(1R)-3-[[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]amino]-3-oxo-1-phenylpropyl]benzamide
CID 52795717
(5S)-N',N',5-triphenyl-4,5-dihydro-1,2-oxazole-3-carbohydrazide
CID 95062084
N-[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]-2,3,4,5-tetrafluorobenzamide
CID 71882151
N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-2-methylbenzamide
CID 113090578

Frequently Asked Questions

What is the IUPAC name of (5S)-N-[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]-5-phenyl-4,5-dihydro-1,2-oxazole-3-carboxamide?
The IUPAC name of (5S)-N-[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]-5-phenyl-4,5-dihydro-1,2-oxazole-3-carboxamide (CID 94829182) is (5S)-N-[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]-5-phenyl-4,5-dihydro-1,2-oxazole-3-carboxamide.
What is the SMILES notation for (5S)-N-[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]-5-phenyl-4,5-dihydro-1,2-oxazole-3-carboxamide?
The canonical SMILES for (5S)-N-[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]-5-phenyl-4,5-dihydro-1,2-oxazole-3-carboxamide is CC(C)(CNC(=O)C1=NO[C@H](c2ccccc2)C1)c1ccc2c(c1)OCO2.
What is the InChIKey of (5S)-N-[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]-5-phenyl-4,5-dihydro-1,2-oxazole-3-carboxamide?
The InChIKey is SBWKGILRKOJMHZ-SFHVURJKSA-N. The full InChI is InChI=1S/C21H22N2O4/c1-21(2,15-8-9-17-19(10-15)26-13-25-17)12-22-20(24)16-11-18(27-23-16)14-6-4-3-5-7-14/h3-10,18H,11-13H2,1-2H3,(H,22,24)/t18-/m0/s1.
What are the key properties of (5S)-N-[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]-5-phenyl-4,5-dihydro-1,2-oxazole-3-carboxamide?
(5S)-N-[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]-5-phenyl-4,5-dihydro-1,2-oxazole-3-carboxamide has a molecular weight of 366.42 g/mol, XLogP of 3.33, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-N-[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]-5-phenyl-4,5-dihydro-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 94829182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).