(2S)-2-(1,3-benzodioxol-5-ylamino)-N-(5-methyl-1,2-oxazol-3-yl)-2-phenylacetamide

C19H17N3O4 — CID 40791076

IUPAC(2S)-2-(1,3-benzodioxol-5-ylamino)-N-(5-methyl-1,2-oxazol-3-yl)-2-phenylacetamide
SMILESCc1cc(NC(=O)[C@@H](Nc2ccc3c(c2)OCO3)c2ccccc2)no1
InChIInChI=1S/C19H17N3O4/c1-12-9-17(22-26-12)21-19(23)18(13-5-3-2-4-6-13)20-14-7-8-15-16(10-14)25-11-24-15/h2-10,18,20H,11H2,1H3,(H,21,22,23)/t18-/m0/s1
InChIKeyGAWSAXAUJAVJGH-SFHVURJKSA-N
MW351.36 g/mol
LogP3.50
Rot. Bonds5

About (2S)-2-(1,3-benzodioxol-5-ylamino)-N-(5-methyl-1,2-oxazol-3-yl)-2-phenylacetamide

(2S)-2-(1,3-benzodioxol-5-ylamino)-N-(5-methyl-1,2-oxazol-3-yl)-2-phenylacetamide (PubChem CID 40791076) has the molecular formula C19H17N3O4 and a molecular weight of 351.36 g/mol. Its IUPAC name is (2S)-2-(1,3-benzodioxol-5-ylamino)-N-(5-methyl-1,2-oxazol-3-yl)-2-phenylacetamide.

Molecular Properties

Compound Name(2S)-2-(1,3-benzodioxol-5-ylamino)-N-(5-methyl-1,2-oxazol-3-yl)-2-phenylacetamide
PubChem CID40791076
Molecular FormulaC19H17N3O4
Molecular Weight351.36 g/mol
Exact Mass351.12
IUPAC Name(2S)-2-(1,3-benzodioxol-5-ylamino)-N-(5-methyl-1,2-oxazol-3-yl)-2-phenylacetamide
SMILESCc1cc(NC(=O)[C@@H](Nc2ccc3c(c2)OCO3)c2ccccc2)no1
InChIInChI=1S/C19H17N3O4/c1-12-9-17(22-26-12)21-19(23)18(13-5-3-2-4-6-13)20-14-7-8-15-16(10-14)25-11-24-15/h2-10,18,20H,11H2,1H3,(H,21,22,23)/t18-/m0/s1
InChIKeyGAWSAXAUJAVJGH-SFHVURJKSA-N
XLogP3.50
TPSA85.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.36
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-(1,3-benzodioxol-5-ylamino)-N-(3,5-dimethylphenyl)-2-phenylacetamide
CID 8934021
(2S)-2-(4-methoxyanilino)-N-(5-methyl-1,2-oxazol-3-yl)-2-phenylacetamide
CID 40792652
(2S)-2-(1,3-benzodioxol-5-ylamino)-N-(3-chloro-4-methylphenyl)-2-phenylacetamide
CID 2565303
2-(4-ethylanilino)-N-(5-methyl-1,2-oxazol-3-yl)-2-phenylacetamide
CID 17488545
N-(5-methyl-1,2-oxazol-3-yl)-2-(3-methyl-4-pyrrolidin-1-ylanilino)-2-phenylacetamide
CID 42926471
(2R)-2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-N-(5-methyl-1,2-oxazol-3-yl)-2-phenylacetamide
CID 34710983
(2S)-2-(1,3-benzodioxol-5-ylamino)-N-(3-chloro-4-methoxyphenyl)-2-phenylacetamide
CID 2471699
2-(4-ethoxy-3-methoxyanilino)-N-(5-methyl-1,2-oxazol-3-yl)-2-phenylacetamide
CID 17491956
1-N-(1,3-benzodioxol-5-yl)-4-N-(5-methyl-1,2-oxazol-3-yl)benzene-1,4-dicarboxamide
CID 109050216
N-(5-methyl-1,2-oxazol-3-yl)-2-[4-(2-methyl-1,3-thiazol-4-yl)anilino]-2-phenylacetamide
CID 134032590
(2R)-2-(1,3-benzodioxol-5-yloxy)-N-(5-methyl-1,2-oxazol-3-yl)propanamide
CID 41176932
2-[(5-methyl-1,2-oxazol-3-yl)carbamoylamino]-N,2-diphenylacetamide
CID 55910045

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(1,3-benzodioxol-5-ylamino)-N-(5-methyl-1,2-oxazol-3-yl)-2-phenylacetamide?
The IUPAC name of (2S)-2-(1,3-benzodioxol-5-ylamino)-N-(5-methyl-1,2-oxazol-3-yl)-2-phenylacetamide (CID 40791076) is (2S)-2-(1,3-benzodioxol-5-ylamino)-N-(5-methyl-1,2-oxazol-3-yl)-2-phenylacetamide.
What is the SMILES notation for (2S)-2-(1,3-benzodioxol-5-ylamino)-N-(5-methyl-1,2-oxazol-3-yl)-2-phenylacetamide?
The canonical SMILES for (2S)-2-(1,3-benzodioxol-5-ylamino)-N-(5-methyl-1,2-oxazol-3-yl)-2-phenylacetamide is Cc1cc(NC(=O)[C@@H](Nc2ccc3c(c2)OCO3)c2ccccc2)no1.
What is the InChIKey of (2S)-2-(1,3-benzodioxol-5-ylamino)-N-(5-methyl-1,2-oxazol-3-yl)-2-phenylacetamide?
The InChIKey is GAWSAXAUJAVJGH-SFHVURJKSA-N. The full InChI is InChI=1S/C19H17N3O4/c1-12-9-17(22-26-12)21-19(23)18(13-5-3-2-4-6-13)20-14-7-8-15-16(10-14)25-11-24-15/h2-10,18,20H,11H2,1H3,(H,21,22,23)/t18-/m0/s1.
What are the key properties of (2S)-2-(1,3-benzodioxol-5-ylamino)-N-(5-methyl-1,2-oxazol-3-yl)-2-phenylacetamide?
(2S)-2-(1,3-benzodioxol-5-ylamino)-N-(5-methyl-1,2-oxazol-3-yl)-2-phenylacetamide has a molecular weight of 351.36 g/mol, XLogP of 3.50, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(1,3-benzodioxol-5-ylamino)-N-(5-methyl-1,2-oxazol-3-yl)-2-phenylacetamide is sourced from PubChem (CID 40791076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).