N-(1,3-benzodioxol-5-ylmethyl)-5-(2-chlorophenyl)-1,2-oxazole-3-carboxamide

C18H13ClN2O4 — CID 1093879

IUPACN-(1,3-benzodioxol-5-ylmethyl)-5-(2-chlorophenyl)-1,2-oxazole-3-carboxamide
SMILESO=C(NCc1ccc2c(c1)OCO2)c1cc(-c2ccccc2Cl)on1
InChIInChI=1S/C18H13ClN2O4/c19-13-4-2-1-3-12(13)16-8-14(21-25-16)18(22)20-9-11-5-6-15-17(7-11)24-10-23-15/h1-8H,9-10H2,(H,20,22)
InChIKeyAYQYQXAJOVJECH-UHFFFAOYSA-N
MW356.77 g/mol
LogP3.65
Rot. Bonds4

About N-(1,3-benzodioxol-5-ylmethyl)-5-(2-chlorophenyl)-1,2-oxazole-3-carboxamide

N-(1,3-benzodioxol-5-ylmethyl)-5-(2-chlorophenyl)-1,2-oxazole-3-carboxamide (PubChem CID 1093879) has the molecular formula C18H13ClN2O4 and a molecular weight of 356.77 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-5-(2-chlorophenyl)-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-5-(2-chlorophenyl)-1,2-oxazole-3-carboxamide
PubChem CID1093879
Molecular FormulaC18H13ClN2O4
Molecular Weight356.77 g/mol
Exact Mass356.06
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-5-(2-chlorophenyl)-1,2-oxazole-3-carboxamide
SMILESO=C(NCc1ccc2c(c1)OCO2)c1cc(-c2ccccc2Cl)on1
InChIInChI=1S/C18H13ClN2O4/c19-13-4-2-1-3-12(13)16-8-14(21-25-16)18(22)20-9-11-5-6-15-17(7-11)24-10-23-15/h1-8H,9-10H2,(H,20,22)
InChIKeyAYQYQXAJOVJECH-UHFFFAOYSA-N
XLogP3.65
TPSA73.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.77
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(1,3-benzodioxol-5-yl)-5-(2-chlorophenyl)-1,2-oxazole-3-carboxamide
CID 1093852
N-allyl-5-(1,3-benzodioxol-5-yl)isoxazole-3-carboxamide
CID 3423164
5-(1,3-benzodioxol-5-yl)-N-(sec-butyl)isoxazole-3-carboxamide
CID 3662254
[5-(1,3-Benzodioxol-5-yl)-1,2-oxazol-3-yl]-piperidin-1-ylmethanone
CID 4080332
1-{[5-(1,3-Benzodioxol-5-yl)-3-isoxazolyl]carbonyl}-2-methylpiperidine
CID 4319000
5-(1,3-benzodioxol-5-yl)-N,N-diethylisoxazole-3-carboxamide
CID 4524979
5-(1,3-benzodioxol-5-yl)-N-isopropyl-3-isoxazolecarboxamide
CID 5052952
5-(1,3-benzodioxol-5-yl)-N-isobutylisoxazole-3-carboxamide
CID 15993269
5-(1,3-benzodioxol-5-yl)-N-butylisoxazole-3-carboxamide
CID 15994188
5-(1,3-benzodioxol-5-yl)-N-propylisoxazole-3-carboxamide
CID 16002469
1-[5-(2H-1,3-Benzodioxol-5-YL)-1,2-oxazole-3-carbonyl]-4-methylpiperidine
CID 16003877
5-cyclopropyl-N-[2-(3,4-dimethoxyphenyl)ethyl]isoxazole-3-carboxamide
CID 16188846

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-5-(2-chlorophenyl)-1,2-oxazole-3-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-5-(2-chlorophenyl)-1,2-oxazole-3-carboxamide (CID 1093879) is N-(1,3-benzodioxol-5-ylmethyl)-5-(2-chlorophenyl)-1,2-oxazole-3-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-5-(2-chlorophenyl)-1,2-oxazole-3-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-5-(2-chlorophenyl)-1,2-oxazole-3-carboxamide is O=C(NCc1ccc2c(c1)OCO2)c1cc(-c2ccccc2Cl)on1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-5-(2-chlorophenyl)-1,2-oxazole-3-carboxamide?
The InChIKey is AYQYQXAJOVJECH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClN2O4/c19-13-4-2-1-3-12(13)16-8-14(21-25-16)18(22)20-9-11-5-6-15-17(7-11)24-10-23-15/h1-8H,9-10H2,(H,20,22).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-5-(2-chlorophenyl)-1,2-oxazole-3-carboxamide?
N-(1,3-benzodioxol-5-ylmethyl)-5-(2-chlorophenyl)-1,2-oxazole-3-carboxamide has a molecular weight of 356.77 g/mol, XLogP of 3.65, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-5-(2-chlorophenyl)-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 1093879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).