(5S)-3-(1,3-benzodioxol-5-ylmethyl)-N-[(1R)-2,3-dihydro-1H-inden-1-yl]-4,5-dihydro-1,2-oxazole-5-carboxamide

C21H20N2O4 — CID 26330704

IUPAC(5S)-3-(1,3-benzodioxol-5-ylmethyl)-N-[(1R)-2,3-dihydro-1H-inden-1-yl]-4,5-dihydro-1,2-oxazole-5-carboxamide
SMILESO=C(N[C@@H]1CCc2ccccc21)[C@@H]1CC(Cc2ccc3c(c2)OCO3)=NO1
InChIInChI=1S/C21H20N2O4/c24-21(22-17-7-6-14-3-1-2-4-16(14)17)20-11-15(23-27-20)9-13-5-8-18-19(10-13)26-12-25-18/h1-5,8,10,17,20H,6-7,9,11-12H2,(H,22,24)/t17-,20+/m1/s1
InChIKeyVOCZEZUYEZRWTQ-XLIONFOSSA-N
MW364.40 g/mol
LogP2.91
Rot. Bonds4

About (5S)-3-(1,3-benzodioxol-5-ylmethyl)-N-[(1R)-2,3-dihydro-1H-inden-1-yl]-4,5-dihydro-1,2-oxazole-5-carboxamide

(5S)-3-(1,3-benzodioxol-5-ylmethyl)-N-[(1R)-2,3-dihydro-1H-inden-1-yl]-4,5-dihydro-1,2-oxazole-5-carboxamide (PubChem CID 26330704) has the molecular formula C21H20N2O4 and a molecular weight of 364.40 g/mol. Its IUPAC name is (5S)-3-(1,3-benzodioxol-5-ylmethyl)-N-[(1R)-2,3-dihydro-1H-inden-1-yl]-4,5-dihydro-1,2-oxazole-5-carboxamide.

Molecular Properties

Compound Name(5S)-3-(1,3-benzodioxol-5-ylmethyl)-N-[(1R)-2,3-dihydro-1H-inden-1-yl]-4,5-dihydro-1,2-oxazole-5-carboxamide
PubChem CID26330704
Molecular FormulaC21H20N2O4
Molecular Weight364.40 g/mol
Exact Mass364.14
IUPAC Name(5S)-3-(1,3-benzodioxol-5-ylmethyl)-N-[(1R)-2,3-dihydro-1H-inden-1-yl]-4,5-dihydro-1,2-oxazole-5-carboxamide
SMILESO=C(N[C@@H]1CCc2ccccc21)[C@@H]1CC(Cc2ccc3c(c2)OCO3)=NO1
InChIInChI=1S/C21H20N2O4/c24-21(22-17-7-6-14-3-1-2-4-16(14)17)20-11-15(23-27-20)9-13-5-8-18-19(10-13)26-12-25-18/h1-5,8,10,17,20H,6-7,9,11-12H2,(H,22,24)/t17-,20+/m1/s1
InChIKeyVOCZEZUYEZRWTQ-XLIONFOSSA-N
XLogP2.91
TPSA69.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.40
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(1,3-benzodioxol-5-ylmethyl)-N-(oxolan-3-yl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 118757413
[(5S)-3-(1,3-benzodioxol-5-ylmethyl)-4,5-dihydro-1,2-oxazol-5-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 26277287
N-(1,3-benzodioxol-5-ylmethyl)-2,3-dihydro-1H-inden-1-amine
CID 43202744
(5R)-3-(1,3-benzodioxol-5-ylmethyl)-N-(thiophen-3-ylmethyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 26396780
3-(1,3-benzodioxol-5-ylmethyl)-N-[2-(3-chlorophenyl)ethyl]-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 45229136
(5S)-N-(1,3-benzodioxol-5-ylmethyl)-3-(2-phenylethyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 42367205
(5R)-N-(1,3-benzodioxol-5-ylmethyl)-3-(2-phenylethyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 42367208
3-(1,3-benzodioxol-5-ylmethylsulfamoyl)-N-[(1S)-2,3-dihydro-1H-inden-1-yl]benzamide
CID 26065569
(5S)-3-(1,3-benzodioxol-5-ylmethyl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 42499881
(5S)-3-(1,3-benzodioxol-5-ylmethyl)-N-[(1S)-1-(1-phenylpyrazol-4-yl)ethyl]-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 42368144
(5S)-3-(1,3-benzodioxol-5-ylmethyl)-N-[2-(4-phenyl-1,3-thiazol-2-yl)ethyl]-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 26326357
N-(2,3-dihydro-1H-inden-1-yl)-3-(1-methylpyrazol-4-yl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 155955156

Frequently Asked Questions

What is the IUPAC name of (5S)-3-(1,3-benzodioxol-5-ylmethyl)-N-[(1R)-2,3-dihydro-1H-inden-1-yl]-4,5-dihydro-1,2-oxazole-5-carboxamide?
The IUPAC name of (5S)-3-(1,3-benzodioxol-5-ylmethyl)-N-[(1R)-2,3-dihydro-1H-inden-1-yl]-4,5-dihydro-1,2-oxazole-5-carboxamide (CID 26330704) is (5S)-3-(1,3-benzodioxol-5-ylmethyl)-N-[(1R)-2,3-dihydro-1H-inden-1-yl]-4,5-dihydro-1,2-oxazole-5-carboxamide.
What is the SMILES notation for (5S)-3-(1,3-benzodioxol-5-ylmethyl)-N-[(1R)-2,3-dihydro-1H-inden-1-yl]-4,5-dihydro-1,2-oxazole-5-carboxamide?
The canonical SMILES for (5S)-3-(1,3-benzodioxol-5-ylmethyl)-N-[(1R)-2,3-dihydro-1H-inden-1-yl]-4,5-dihydro-1,2-oxazole-5-carboxamide is O=C(N[C@@H]1CCc2ccccc21)[C@@H]1CC(Cc2ccc3c(c2)OCO3)=NO1.
What is the InChIKey of (5S)-3-(1,3-benzodioxol-5-ylmethyl)-N-[(1R)-2,3-dihydro-1H-inden-1-yl]-4,5-dihydro-1,2-oxazole-5-carboxamide?
The InChIKey is VOCZEZUYEZRWTQ-XLIONFOSSA-N. The full InChI is InChI=1S/C21H20N2O4/c24-21(22-17-7-6-14-3-1-2-4-16(14)17)20-11-15(23-27-20)9-13-5-8-18-19(10-13)26-12-25-18/h1-5,8,10,17,20H,6-7,9,11-12H2,(H,22,24)/t17-,20+/m1/s1.
What are the key properties of (5S)-3-(1,3-benzodioxol-5-ylmethyl)-N-[(1R)-2,3-dihydro-1H-inden-1-yl]-4,5-dihydro-1,2-oxazole-5-carboxamide?
(5S)-3-(1,3-benzodioxol-5-ylmethyl)-N-[(1R)-2,3-dihydro-1H-inden-1-yl]-4,5-dihydro-1,2-oxazole-5-carboxamide has a molecular weight of 364.40 g/mol, XLogP of 2.91, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-3-(1,3-benzodioxol-5-ylmethyl)-N-[(1R)-2,3-dihydro-1H-inden-1-yl]-4,5-dihydro-1,2-oxazole-5-carboxamide is sourced from PubChem (CID 26330704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).