N-[2-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]-N'-(5-methyl-1,2-oxazol-3-yl)oxamide

C16H17N3O6 — CID 71781935

IUPACN-[2-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]-N'-(5-methyl-1,2-oxazol-3-yl)oxamide
SMILESCc1cc(NC(=O)C(=O)NCC(C)(O)c2ccc3c(c2)OCO3)no1
InChIInChI=1S/C16H17N3O6/c1-9-5-13(19-25-9)18-15(21)14(20)17-7-16(2,22)10-3-4-11-12(6-10)24-8-23-11/h3-6,22H,7-8H2,1-2H3,(H,17,20)(H,18,19,21)
InChIKeyNAVOTDXYWGRSSH-UHFFFAOYSA-N
MW347.33 g/mol
LogP0.67
Rot. Bonds4

About N-[2-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]-N'-(5-methyl-1,2-oxazol-3-yl)oxamide

N-[2-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]-N'-(5-methyl-1,2-oxazol-3-yl)oxamide (PubChem CID 71781935) has the molecular formula C16H17N3O6 and a molecular weight of 347.33 g/mol. Its IUPAC name is N-[2-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]-N'-(5-methyl-1,2-oxazol-3-yl)oxamide.

Molecular Properties

Compound NameN-[2-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]-N'-(5-methyl-1,2-oxazol-3-yl)oxamide
PubChem CID71781935
Molecular FormulaC16H17N3O6
Molecular Weight347.33 g/mol
Exact Mass347.11
IUPAC NameN-[2-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]-N'-(5-methyl-1,2-oxazol-3-yl)oxamide
SMILESCc1cc(NC(=O)C(=O)NCC(C)(O)c2ccc3c(c2)OCO3)no1
InChIInChI=1S/C16H17N3O6/c1-9-5-13(19-25-9)18-15(21)14(20)17-7-16(2,22)10-3-4-11-12(6-10)24-8-23-11/h3-6,22H,7-8H2,1-2H3,(H,17,20)(H,18,19,21)
InChIKeyNAVOTDXYWGRSSH-UHFFFAOYSA-N
XLogP0.67
TPSA122.92 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.33
LogP ≤ 50.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]-N'-(3,4-dimethylphenyl)oxamide
CID 90497869
N-[2-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]-N'-(3-chloro-4-methylphenyl)oxamide
CID 90497892
N-[(2R)-2-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]-2,5-dimethylfuran-3-carboxamide
CID 95982851
N-[2-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]-4-tert-butylbenzamide
CID 90497716
N-[(2S)-2-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]benzamide
CID 95982841
N'-[2-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]-N-(2-morpholin-4-ylethyl)oxamide
CID 90497880
N-[(2S)-2-hydroxy-3-methoxy-2-methylpropyl]-N'-(5-methyl-1,2-oxazol-3-yl)oxamide
CID 95368923
1-[2-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]-3-(4-ethoxyphenyl)urea
CID 90497922
1-N-(1,3-benzodioxol-5-yl)-4-N-(5-methyl-1,2-oxazol-3-yl)benzene-1,4-dicarboxamide
CID 109050216
N-[2-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]furan-2-carboxamide
CID 71781872
N-[(2S)-2-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]furan-2-carboxamide
CID 95982839
1-[2-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]-3-thiophen-2-ylurea
CID 71781951

Frequently Asked Questions

What is the IUPAC name of N-[2-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]-N'-(5-methyl-1,2-oxazol-3-yl)oxamide?
The IUPAC name of N-[2-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]-N'-(5-methyl-1,2-oxazol-3-yl)oxamide (CID 71781935) is N-[2-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]-N'-(5-methyl-1,2-oxazol-3-yl)oxamide.
What is the SMILES notation for N-[2-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]-N'-(5-methyl-1,2-oxazol-3-yl)oxamide?
The canonical SMILES for N-[2-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]-N'-(5-methyl-1,2-oxazol-3-yl)oxamide is Cc1cc(NC(=O)C(=O)NCC(C)(O)c2ccc3c(c2)OCO3)no1.
What is the InChIKey of N-[2-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]-N'-(5-methyl-1,2-oxazol-3-yl)oxamide?
The InChIKey is NAVOTDXYWGRSSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O6/c1-9-5-13(19-25-9)18-15(21)14(20)17-7-16(2,22)10-3-4-11-12(6-10)24-8-23-11/h3-6,22H,7-8H2,1-2H3,(H,17,20)(H,18,19,21).
What are the key properties of N-[2-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]-N'-(5-methyl-1,2-oxazol-3-yl)oxamide?
N-[2-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]-N'-(5-methyl-1,2-oxazol-3-yl)oxamide has a molecular weight of 347.33 g/mol, XLogP of 0.67, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]-N'-(5-methyl-1,2-oxazol-3-yl)oxamide is sourced from PubChem (CID 71781935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).