5-(1,3-benzodioxol-5-yl)-3-methyl-N-[(2R)-4-phenylbutan-2-yl]-1,2-oxazole-4-carboxamide

C22H22N2O4 — CID 92767320

IUPAC5-(1,3-benzodioxol-5-yl)-3-methyl-N-[(2R)-4-phenylbutan-2-yl]-1,2-oxazole-4-carboxamide
SMILESCc1noc(-c2ccc3c(c2)OCO3)c1C(=O)N[C@H](C)CCc1ccccc1
InChIInChI=1S/C22H22N2O4/c1-14(8-9-16-6-4-3-5-7-16)23-22(25)20-15(2)24-28-21(20)17-10-11-18-19(12-17)27-13-26-18/h3-7,10-12,14H,8-9,13H2,1-2H3,(H,23,25)/t14-/m1/s1
InChIKeyCTNRSBOTZICZKT-CQSZACIVSA-N
MW378.43 g/mol
LogP4.13
Rot. Bonds6

About 5-(1,3-benzodioxol-5-yl)-3-methyl-N-[(2R)-4-phenylbutan-2-yl]-1,2-oxazole-4-carboxamide

5-(1,3-benzodioxol-5-yl)-3-methyl-N-[(2R)-4-phenylbutan-2-yl]-1,2-oxazole-4-carboxamide (PubChem CID 92767320) has the molecular formula C22H22N2O4 and a molecular weight of 378.43 g/mol. Its IUPAC name is 5-(1,3-benzodioxol-5-yl)-3-methyl-N-[(2R)-4-phenylbutan-2-yl]-1,2-oxazole-4-carboxamide.

Molecular Properties

Compound Name5-(1,3-benzodioxol-5-yl)-3-methyl-N-[(2R)-4-phenylbutan-2-yl]-1,2-oxazole-4-carboxamide
PubChem CID92767320
Molecular FormulaC22H22N2O4
Molecular Weight378.43 g/mol
Exact Mass378.16
IUPAC Name5-(1,3-benzodioxol-5-yl)-3-methyl-N-[(2R)-4-phenylbutan-2-yl]-1,2-oxazole-4-carboxamide
SMILESCc1noc(-c2ccc3c(c2)OCO3)c1C(=O)N[C@H](C)CCc1ccccc1
InChIInChI=1S/C22H22N2O4/c1-14(8-9-16-6-4-3-5-7-16)23-22(25)20-15(2)24-28-21(20)17-10-11-18-19(12-17)27-13-26-18/h3-7,10-12,14H,8-9,13H2,1-2H3,(H,23,25)/t14-/m1/s1
InChIKeyCTNRSBOTZICZKT-CQSZACIVSA-N
XLogP4.13
TPSA73.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-(1,3-benzodioxol-5-yl)-3-methyl-N-[(2S)-4-phenylbutan-2-yl]-1,2-oxazole-4-carboxamide
CID 92767319
5-(1,3-benzodioxol-5-yl)-3-methyl-N-(4-phenylbutyl)-1,2-oxazole-4-carboxamide
CID 46096819
3,5-dimethyl-N-(4-phenylbutan-2-yl)-1,2-oxazole-4-carboxamide
CID 17218078
3-methyl-N-[(2S)-4-phenylbutan-2-yl]-5-[4-(trifluoromethoxy)phenyl]-1,2-oxazole-4-carboxamide
CID 92768024
5-(1,3-benzodioxol-5-yl)-N-(2-methoxyethyl)-3-methyl-1,2-oxazole-4-carboxamide
CID 46093942
5-(furan-2-yl)-3-methyl-N-(4-phenylbutan-2-yl)-1,2-oxazole-4-carboxamide
CID 46093897
3-methyl-N-(4-phenylbutan-2-yl)-5-thiophen-2-yl-1,2-oxazole-4-carboxamide
CID 46093882
(2S)-2-(1,3-benzodioxol-5-ylamino)-N-[(2R)-4-phenylbutan-2-yl]propanamide
CID 51969580
2-[5-(1,3-benzodioxol-5-yl)-3-methyl-1,2-oxazol-4-yl]acetic acid
CID 82302087
2-amino-1-(1,3-benzodioxol-5-ylmethyl)-N-(4-phenylbutan-2-yl)pyrrolo[3,2-b]quinoxaline-3-carboxamide
CID 3698162
5-methyl-3-phenyl-N-(4-phenylbutan-2-yl)-1,2-oxazole-4-carboxamide
CID 2915253
N-(1,3-benzodioxol-5-ylmethyl)-5-(3-fluorophenyl)-3-methyl-1,2-oxazole-4-carboxamide
CID 46096840

Frequently Asked Questions

What is the IUPAC name of 5-(1,3-benzodioxol-5-yl)-3-methyl-N-[(2R)-4-phenylbutan-2-yl]-1,2-oxazole-4-carboxamide?
The IUPAC name of 5-(1,3-benzodioxol-5-yl)-3-methyl-N-[(2R)-4-phenylbutan-2-yl]-1,2-oxazole-4-carboxamide (CID 92767320) is 5-(1,3-benzodioxol-5-yl)-3-methyl-N-[(2R)-4-phenylbutan-2-yl]-1,2-oxazole-4-carboxamide.
What is the SMILES notation for 5-(1,3-benzodioxol-5-yl)-3-methyl-N-[(2R)-4-phenylbutan-2-yl]-1,2-oxazole-4-carboxamide?
The canonical SMILES for 5-(1,3-benzodioxol-5-yl)-3-methyl-N-[(2R)-4-phenylbutan-2-yl]-1,2-oxazole-4-carboxamide is Cc1noc(-c2ccc3c(c2)OCO3)c1C(=O)N[C@H](C)CCc1ccccc1.
What is the InChIKey of 5-(1,3-benzodioxol-5-yl)-3-methyl-N-[(2R)-4-phenylbutan-2-yl]-1,2-oxazole-4-carboxamide?
The InChIKey is CTNRSBOTZICZKT-CQSZACIVSA-N. The full InChI is InChI=1S/C22H22N2O4/c1-14(8-9-16-6-4-3-5-7-16)23-22(25)20-15(2)24-28-21(20)17-10-11-18-19(12-17)27-13-26-18/h3-7,10-12,14H,8-9,13H2,1-2H3,(H,23,25)/t14-/m1/s1.
What are the key properties of 5-(1,3-benzodioxol-5-yl)-3-methyl-N-[(2R)-4-phenylbutan-2-yl]-1,2-oxazole-4-carboxamide?
5-(1,3-benzodioxol-5-yl)-3-methyl-N-[(2R)-4-phenylbutan-2-yl]-1,2-oxazole-4-carboxamide has a molecular weight of 378.43 g/mol, XLogP of 4.13, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-benzodioxol-5-yl)-3-methyl-N-[(2R)-4-phenylbutan-2-yl]-1,2-oxazole-4-carboxamide is sourced from PubChem (CID 92767320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).