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

C18H18N2O4S — CID 90503904

IUPAC1-[5-(3-methoxyphenyl)-1,2-oxazol-3-yl]-N-(2-oxothiolan-3-yl)cyclopropane-1-carboxamide
SMILESCOc1cccc(-c2cc(C3(C(=O)NC4CCSC4=O)CC3)no2)c1
InChIInChI=1S/C18H18N2O4S/c1-23-12-4-2-3-11(9-12)14-10-15(20-24-14)18(6-7-18)17(22)19-13-5-8-25-16(13)21/h2-4,9-10,13H,5-8H2,1H3,(H,19,22)
InChIKeyGRMUWKBOJSYRMJ-UHFFFAOYSA-N
MW358.42 g/mol
LogP2.53
Rot. Bonds5

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

1-[5-(3-methoxyphenyl)-1,2-oxazol-3-yl]-N-(2-oxothiolan-3-yl)cyclopropane-1-carboxamide (PubChem CID 90503904) has the molecular formula C18H18N2O4S and a molecular weight of 358.42 g/mol. Its IUPAC name is 1-[5-(3-methoxyphenyl)-1,2-oxazol-3-yl]-N-(2-oxothiolan-3-yl)cyclopropane-1-carboxamide.

Molecular Properties

Compound Name1-[5-(3-methoxyphenyl)-1,2-oxazol-3-yl]-N-(2-oxothiolan-3-yl)cyclopropane-1-carboxamide
PubChem CID90503904
Molecular FormulaC18H18N2O4S
Molecular Weight358.42 g/mol
Exact Mass358.10
IUPAC Name1-[5-(3-methoxyphenyl)-1,2-oxazol-3-yl]-N-(2-oxothiolan-3-yl)cyclopropane-1-carboxamide
SMILESCOc1cccc(-c2cc(C3(C(=O)NC4CCSC4=O)CC3)no2)c1
InChIInChI=1S/C18H18N2O4S/c1-23-12-4-2-3-11(9-12)14-10-15(20-24-14)18(6-7-18)17(22)19-13-5-8-25-16(13)21/h2-4,9-10,13H,5-8H2,1H3,(H,19,22)
InChIKeyGRMUWKBOJSYRMJ-UHFFFAOYSA-N
XLogP2.53
TPSA81.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.42
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-cyclohexyl-1-[5-(3-methoxyphenyl)-1,2-oxazol-3-yl]cyclopropane-1-carboxamide
CID 90503730
1-[5-(3-methoxyphenyl)-1,2-oxazol-3-yl]-N-(2-methylpropyl)cyclopropane-1-carboxamide
CID 90503710
1-[5-(1,3-benzodioxol-5-yl)-1,2-oxazol-3-yl]-N-(2-oxothiolan-3-yl)cyclopropane-1-carboxamide
CID 90504804
1-[4-[1-[5-(3-methoxyphenyl)-1,2-oxazol-3-yl]cyclopropanecarbonyl]piperazin-1-yl]ethanone
CID 90503872
1-[5-(3-methoxyphenyl)-1,2-oxazol-3-yl]-N-(3-methoxypropyl)cyclopropane-1-carboxamide
CID 90503716
1-[5-(3-methoxyphenyl)-1,2-oxazol-3-yl]-N-(4-methylsulfanylphenyl)cyclopropane-1-carboxamide
CID 90503650
N-(3-ethoxypropyl)-1-[5-(3-methoxyphenyl)-1,2-oxazol-3-yl]cyclopropane-1-carboxamide
CID 90503720
(4-cyclohexylpiperazin-1-yl)-[1-[5-(3-methoxyphenyl)-1,2-oxazol-3-yl]cyclopropyl]methanone
CID 90503909
1-[5-(3-methoxyphenyl)-1,2-oxazol-3-yl]-N-[4-(trifluoromethoxy)phenyl]cyclopropane-1-carboxamide
CID 90503788
[1-[5-(3-methoxyphenyl)-1,2-oxazol-3-yl]cyclopropyl]-(4-phenylpiperazin-1-yl)methanone
CID 90503693
1-[5-(3-methoxyphenyl)-1,2-oxazol-3-yl]-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]cyclopropane-1-carboxamide
CID 90503926
(4-benzylpiperazin-1-yl)-[1-[5-(3-methoxyphenyl)-1,2-oxazol-3-yl]cyclopropyl]methanone
CID 90503696

Frequently Asked Questions

What is the IUPAC name of 1-[5-(3-methoxyphenyl)-1,2-oxazol-3-yl]-N-(2-oxothiolan-3-yl)cyclopropane-1-carboxamide?
The IUPAC name of 1-[5-(3-methoxyphenyl)-1,2-oxazol-3-yl]-N-(2-oxothiolan-3-yl)cyclopropane-1-carboxamide (CID 90503904) is 1-[5-(3-methoxyphenyl)-1,2-oxazol-3-yl]-N-(2-oxothiolan-3-yl)cyclopropane-1-carboxamide.
What is the SMILES notation for 1-[5-(3-methoxyphenyl)-1,2-oxazol-3-yl]-N-(2-oxothiolan-3-yl)cyclopropane-1-carboxamide?
The canonical SMILES for 1-[5-(3-methoxyphenyl)-1,2-oxazol-3-yl]-N-(2-oxothiolan-3-yl)cyclopropane-1-carboxamide is COc1cccc(-c2cc(C3(C(=O)NC4CCSC4=O)CC3)no2)c1.
What is the InChIKey of 1-[5-(3-methoxyphenyl)-1,2-oxazol-3-yl]-N-(2-oxothiolan-3-yl)cyclopropane-1-carboxamide?
The InChIKey is GRMUWKBOJSYRMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O4S/c1-23-12-4-2-3-11(9-12)14-10-15(20-24-14)18(6-7-18)17(22)19-13-5-8-25-16(13)21/h2-4,9-10,13H,5-8H2,1H3,(H,19,22).
What are the key properties of 1-[5-(3-methoxyphenyl)-1,2-oxazol-3-yl]-N-(2-oxothiolan-3-yl)cyclopropane-1-carboxamide?
1-[5-(3-methoxyphenyl)-1,2-oxazol-3-yl]-N-(2-oxothiolan-3-yl)cyclopropane-1-carboxamide has a molecular weight of 358.42 g/mol, XLogP of 2.53, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(3-methoxyphenyl)-1,2-oxazol-3-yl]-N-(2-oxothiolan-3-yl)cyclopropane-1-carboxamide is sourced from PubChem (CID 90503904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).