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

C18H16N2O5S — CID 90504804

IUPAC1-[5-(1,3-benzodioxol-5-yl)-1,2-oxazol-3-yl]-N-(2-oxothiolan-3-yl)cyclopropane-1-carboxamide
SMILESO=C1SCCC1NC(=O)C1(c2cc(-c3ccc4c(c3)OCO4)on2)CC1
InChIInChI=1S/C18H16N2O5S/c21-16-11(3-6-26-16)19-17(22)18(4-5-18)15-8-13(25-20-15)10-1-2-12-14(7-10)24-9-23-12/h1-2,7-8,11H,3-6,9H2,(H,19,22)
InChIKeyVDZNWWDHLCPIAR-UHFFFAOYSA-N
MW372.40 g/mol
LogP2.25
Rot. Bonds4

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

1-[5-(1,3-benzodioxol-5-yl)-1,2-oxazol-3-yl]-N-(2-oxothiolan-3-yl)cyclopropane-1-carboxamide (PubChem CID 90504804) has the molecular formula C18H16N2O5S and a molecular weight of 372.40 g/mol. Its IUPAC name is 1-[5-(1,3-benzodioxol-5-yl)-1,2-oxazol-3-yl]-N-(2-oxothiolan-3-yl)cyclopropane-1-carboxamide.

Molecular Properties

Compound Name1-[5-(1,3-benzodioxol-5-yl)-1,2-oxazol-3-yl]-N-(2-oxothiolan-3-yl)cyclopropane-1-carboxamide
PubChem CID90504804
Molecular FormulaC18H16N2O5S
Molecular Weight372.40 g/mol
Exact Mass372.08
IUPAC Name1-[5-(1,3-benzodioxol-5-yl)-1,2-oxazol-3-yl]-N-(2-oxothiolan-3-yl)cyclopropane-1-carboxamide
SMILESO=C1SCCC1NC(=O)C1(c2cc(-c3ccc4c(c3)OCO4)on2)CC1
InChIInChI=1S/C18H16N2O5S/c21-16-11(3-6-26-16)19-17(22)18(4-5-18)15-8-13(25-20-15)10-1-2-12-14(7-10)24-9-23-12/h1-2,7-8,11H,3-6,9H2,(H,19,22)
InChIKeyVDZNWWDHLCPIAR-UHFFFAOYSA-N
XLogP2.25
TPSA90.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.40
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-[5-(3-methoxyphenyl)-1,2-oxazol-3-yl]-N-(2-oxothiolan-3-yl)cyclopropane-1-carboxamide
CID 90503904
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-[1-[5-(1,3-benzodioxol-5-yl)-1,2-oxazol-3-yl]cyclopropanecarbonyl]piperidine-4-carboxamide
CID 90504580
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-(3-methylphenyl)cyclopropane-1-carboxamide
CID 90504663
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]cyclopropyl]-(4-benzylpiperidin-1-yl)methanone
CID 90504581
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-phenoxyphenyl)cyclopropane-1-carboxamide
CID 90504781
[1-[5-(1,3-benzodioxol-5-yl)-1,2-oxazol-3-yl]cyclopropyl]-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methanone
CID 90504805
[1-[5-(1,3-benzodioxol-5-yl)-1,2-oxazol-3-yl]cyclopropyl]-(2-methyl-2,3-dihydroindol-1-yl)methanone
CID 90504658
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

Frequently Asked Questions

What is the IUPAC name of 1-[5-(1,3-benzodioxol-5-yl)-1,2-oxazol-3-yl]-N-(2-oxothiolan-3-yl)cyclopropane-1-carboxamide?
The IUPAC name of 1-[5-(1,3-benzodioxol-5-yl)-1,2-oxazol-3-yl]-N-(2-oxothiolan-3-yl)cyclopropane-1-carboxamide (CID 90504804) is 1-[5-(1,3-benzodioxol-5-yl)-1,2-oxazol-3-yl]-N-(2-oxothiolan-3-yl)cyclopropane-1-carboxamide.
What is the SMILES notation for 1-[5-(1,3-benzodioxol-5-yl)-1,2-oxazol-3-yl]-N-(2-oxothiolan-3-yl)cyclopropane-1-carboxamide?
The canonical SMILES for 1-[5-(1,3-benzodioxol-5-yl)-1,2-oxazol-3-yl]-N-(2-oxothiolan-3-yl)cyclopropane-1-carboxamide is O=C1SCCC1NC(=O)C1(c2cc(-c3ccc4c(c3)OCO4)on2)CC1.
What is the InChIKey of 1-[5-(1,3-benzodioxol-5-yl)-1,2-oxazol-3-yl]-N-(2-oxothiolan-3-yl)cyclopropane-1-carboxamide?
The InChIKey is VDZNWWDHLCPIAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O5S/c21-16-11(3-6-26-16)19-17(22)18(4-5-18)15-8-13(25-20-15)10-1-2-12-14(7-10)24-9-23-12/h1-2,7-8,11H,3-6,9H2,(H,19,22).
What are the key properties of 1-[5-(1,3-benzodioxol-5-yl)-1,2-oxazol-3-yl]-N-(2-oxothiolan-3-yl)cyclopropane-1-carboxamide?
1-[5-(1,3-benzodioxol-5-yl)-1,2-oxazol-3-yl]-N-(2-oxothiolan-3-yl)cyclopropane-1-carboxamide has a molecular weight of 372.40 g/mol, XLogP of 2.25, 4 rotatable bonds, 1 hydrogen bond donors, and 7 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-(2-oxothiolan-3-yl)cyclopropane-1-carboxamide is sourced from PubChem (CID 90504804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).