1-[5-(1,3-benzodioxol-5-yl)-1,2-oxazol-3-yl]-N-(3-methylphenyl)cyclopropane-1-carboxamide

C21H18N2O4 — CID 90504663

IUPAC1-[5-(1,3-benzodioxol-5-yl)-1,2-oxazol-3-yl]-N-(3-methylphenyl)cyclopropane-1-carboxamide
SMILESCc1cccc(NC(=O)C2(c3cc(-c4ccc5c(c4)OCO5)on3)CC2)c1
InChIInChI=1S/C21H18N2O4/c1-13-3-2-4-15(9-13)22-20(24)21(7-8-21)19-11-17(27-23-19)14-5-6-16-18(10-14)26-12-25-16/h2-6,9-11H,7-8,12H2,1H3,(H,22,24)
InChIKeyIBPOPABYPMTMMB-UHFFFAOYSA-N
MW362.39 g/mol
LogP4.05
Rot. Bonds4

About 1-[5-(1,3-benzodioxol-5-yl)-1,2-oxazol-3-yl]-N-(3-methylphenyl)cyclopropane-1-carboxamide

1-[5-(1,3-benzodioxol-5-yl)-1,2-oxazol-3-yl]-N-(3-methylphenyl)cyclopropane-1-carboxamide (PubChem CID 90504663) has the molecular formula C21H18N2O4 and a molecular weight of 362.39 g/mol. Its IUPAC name is 1-[5-(1,3-benzodioxol-5-yl)-1,2-oxazol-3-yl]-N-(3-methylphenyl)cyclopropane-1-carboxamide.

Molecular Properties

Compound Name1-[5-(1,3-benzodioxol-5-yl)-1,2-oxazol-3-yl]-N-(3-methylphenyl)cyclopropane-1-carboxamide
PubChem CID90504663
Molecular FormulaC21H18N2O4
Molecular Weight362.39 g/mol
Exact Mass362.13
IUPAC Name1-[5-(1,3-benzodioxol-5-yl)-1,2-oxazol-3-yl]-N-(3-methylphenyl)cyclopropane-1-carboxamide
SMILESCc1cccc(NC(=O)C2(c3cc(-c4ccc5c(c4)OCO5)on3)CC2)c1
InChIInChI=1S/C21H18N2O4/c1-13-3-2-4-15(9-13)22-20(24)21(7-8-21)19-11-17(27-23-19)14-5-6-16-18(10-14)26-12-25-16/h2-6,9-11H,7-8,12H2,1H3,(H,22,24)
InChIKeyIBPOPABYPMTMMB-UHFFFAOYSA-N
XLogP4.05
TPSA73.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.39
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[5-(1,3-benzodioxol-5-yl)-1,2-oxazol-3-yl]-N-(3-chlorophenyl)cyclopropane-1-carboxamide
CID 90504673
1-[5-(1,3-benzodioxol-5-yl)-1,2-oxazol-3-yl]-N-(5-methyl-1,2-oxazol-3-yl)cyclopropane-1-carboxamide
CID 90504763
1-[5-(3,4-dimethoxyphenyl)-1,2-oxazol-3-yl]-N-(3-methylphenyl)cyclopropane-1-carboxamide
CID 90504070
N-(1,3-benzodioxol-5-yl)-1-[5-(4-chlorophenyl)-1,2-oxazol-3-yl]cyclopropane-1-carboxamide
CID 90504429
1-[5-(1,3-benzodioxol-5-yl)-1,2-oxazol-3-yl]-N-(2,4-difluorophenyl)cyclopropane-1-carboxamide
CID 90504714
1-[5-(1,3-benzodioxol-5-yl)-1,2-oxazol-3-yl]-N-(2-phenoxyphenyl)cyclopropane-1-carboxamide
CID 90504781
1-[5-(1,3-benzodioxol-5-yl)-1,2-oxazol-3-yl]-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]cyclopropane-1-carboxamide
CID 90504744
1-[5-(1,3-benzodioxol-5-yl)-1,2-oxazol-3-yl]-N-(2-oxothiolan-3-yl)cyclopropane-1-carboxamide
CID 90504804
1-[5-(1,3-benzodioxol-5-yl)-1,2-oxazol-3-yl]-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]cyclopropane-1-carboxamide
CID 90504706
2-(1,3-benzodioxol-5-yl)-N-(3-methylphenyl)acetamide
CID 40805167
5-(1,3-benzodioxol-5-yl)-N-(3-chlorophenyl)-1,2-oxazole-3-carboxamide
CID 15988828
1-[5-(4-chlorophenyl)-1,2-oxazol-3-yl]-N-(2,6-dimethylphenyl)cyclopropane-1-carboxamide
CID 90504424

Frequently Asked Questions

What is the IUPAC name of 1-[5-(1,3-benzodioxol-5-yl)-1,2-oxazol-3-yl]-N-(3-methylphenyl)cyclopropane-1-carboxamide?
The IUPAC name of 1-[5-(1,3-benzodioxol-5-yl)-1,2-oxazol-3-yl]-N-(3-methylphenyl)cyclopropane-1-carboxamide (CID 90504663) is 1-[5-(1,3-benzodioxol-5-yl)-1,2-oxazol-3-yl]-N-(3-methylphenyl)cyclopropane-1-carboxamide.
What is the SMILES notation for 1-[5-(1,3-benzodioxol-5-yl)-1,2-oxazol-3-yl]-N-(3-methylphenyl)cyclopropane-1-carboxamide?
The canonical SMILES for 1-[5-(1,3-benzodioxol-5-yl)-1,2-oxazol-3-yl]-N-(3-methylphenyl)cyclopropane-1-carboxamide is Cc1cccc(NC(=O)C2(c3cc(-c4ccc5c(c4)OCO5)on3)CC2)c1.
What is the InChIKey of 1-[5-(1,3-benzodioxol-5-yl)-1,2-oxazol-3-yl]-N-(3-methylphenyl)cyclopropane-1-carboxamide?
The InChIKey is IBPOPABYPMTMMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O4/c1-13-3-2-4-15(9-13)22-20(24)21(7-8-21)19-11-17(27-23-19)14-5-6-16-18(10-14)26-12-25-16/h2-6,9-11H,7-8,12H2,1H3,(H,22,24).
What are the key properties of 1-[5-(1,3-benzodioxol-5-yl)-1,2-oxazol-3-yl]-N-(3-methylphenyl)cyclopropane-1-carboxamide?
1-[5-(1,3-benzodioxol-5-yl)-1,2-oxazol-3-yl]-N-(3-methylphenyl)cyclopropane-1-carboxamide has a molecular weight of 362.39 g/mol, XLogP of 4.05, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(1,3-benzodioxol-5-yl)-1,2-oxazol-3-yl]-N-(3-methylphenyl)cyclopropane-1-carboxamide is sourced from PubChem (CID 90504663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).