N-(1,1-dioxothiolan-3-yl)-5-[4-(2-methylpropoxy)phenyl]-1,2-oxazole-3-carboxamide

C18H22N2O5S — CID 171691984

IUPACN-(1,1-dioxothiolan-3-yl)-5-[4-(2-methylpropoxy)phenyl]-1,2-oxazole-3-carboxamide
SMILESCC(C)COc1ccc(-c2cc(C(=O)NC3CCS(=O)(=O)C3)no2)cc1
InChIInChI=1S/C18H22N2O5S/c1-12(2)10-24-15-5-3-13(4-6-15)17-9-16(20-25-17)18(21)19-14-7-8-26(22,23)11-14/h3-6,9,12,14H,7-8,10-11H2,1-2H3,(H,19,21)
InChIKeyVRKAKJBGVWJAKO-UHFFFAOYSA-N
MW378.45 g/mol
LogP2.29
Rot. Bonds6

About N-(1,1-dioxothiolan-3-yl)-5-[4-(2-methylpropoxy)phenyl]-1,2-oxazole-3-carboxamide

N-(1,1-dioxothiolan-3-yl)-5-[4-(2-methylpropoxy)phenyl]-1,2-oxazole-3-carboxamide (PubChem CID 171691984) has the molecular formula C18H22N2O5S and a molecular weight of 378.45 g/mol. Its IUPAC name is N-(1,1-dioxothiolan-3-yl)-5-[4-(2-methylpropoxy)phenyl]-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound NameN-(1,1-dioxothiolan-3-yl)-5-[4-(2-methylpropoxy)phenyl]-1,2-oxazole-3-carboxamide
PubChem CID171691984
Molecular FormulaC18H22N2O5S
Molecular Weight378.45 g/mol
Exact Mass378.12
IUPAC NameN-(1,1-dioxothiolan-3-yl)-5-[4-(2-methylpropoxy)phenyl]-1,2-oxazole-3-carboxamide
SMILESCC(C)COc1ccc(-c2cc(C(=O)NC3CCS(=O)(=O)C3)no2)cc1
InChIInChI=1S/C18H22N2O5S/c1-12(2)10-24-15-5-3-13(4-6-15)17-9-16(20-25-17)18(21)19-14-7-8-26(22,23)11-14/h3-6,9,12,14H,7-8,10-11H2,1-2H3,(H,19,21)
InChIKeyVRKAKJBGVWJAKO-UHFFFAOYSA-N
XLogP2.29
TPSA98.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.45
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(1,1-dioxothiolan-3-yl)-5-(3-fluoro-4-methylphenyl)-1,2-oxazole-3-carboxamide
CID 17011033
N-[(2R)-2-(4-methylpiperazin-1-yl)-2-thiophen-2-ylethyl]-5-[4-(2-methylpropoxy)phenyl]-1,2-oxazole-3-carboxamide
CID 35582828
5-[4-(2-methylpropoxy)phenyl]-N-[(2S)-2-phenyl-2-pyrrolidin-1-ylethyl]-1,2-oxazole-3-carboxamide
CID 35582755
5-[4-(2-methylpropoxy)phenyl]-N-[(2R)-2-phenyl-2-pyrrolidin-1-ylethyl]-1,2-oxazole-3-carboxamide
CID 35582758
N-(1,1-dioxothiolan-3-yl)-4-(3-methylbutylamino)pyridine-2-carboxamide
CID 109214826
N-[2-(dimethylamino)-2-thiophen-2-ylethyl]-5-[4-(2-methylpropoxy)phenyl]-1,2-oxazole-3-carboxamide
CID 17016175
N-[(2S)-2-(azepan-1-yl)-2-(4-methylphenyl)ethyl]-5-[4-(2-methylpropoxy)phenyl]-1,2-oxazole-3-carboxamide
CID 35582783
N-(1,1-dioxothiolan-3-yl)-2-(4-ethylphenyl)-1,3-thiazole-4-carboxamide
CID 17398664
N-[(3S)-1,1-dioxothiolan-3-yl]-4-propan-2-yloxybenzamide
CID 7164305
5-(4-chlorophenyl)-N-cyclohexyl-1,2-oxazole-3-carboxamide
CID 17252724
N-(1,1-dioxothiolan-3-yl)-6-(propan-2-ylamino)pyrimidine-4-carboxamide
CID 109338681
N-[(3S)-1,1-dioxothiolan-3-yl]-2-(4-propan-2-ylphenoxy)acetamide
CID 7259881

Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothiolan-3-yl)-5-[4-(2-methylpropoxy)phenyl]-1,2-oxazole-3-carboxamide?
The IUPAC name of N-(1,1-dioxothiolan-3-yl)-5-[4-(2-methylpropoxy)phenyl]-1,2-oxazole-3-carboxamide (CID 171691984) is N-(1,1-dioxothiolan-3-yl)-5-[4-(2-methylpropoxy)phenyl]-1,2-oxazole-3-carboxamide.
What is the SMILES notation for N-(1,1-dioxothiolan-3-yl)-5-[4-(2-methylpropoxy)phenyl]-1,2-oxazole-3-carboxamide?
The canonical SMILES for N-(1,1-dioxothiolan-3-yl)-5-[4-(2-methylpropoxy)phenyl]-1,2-oxazole-3-carboxamide is CC(C)COc1ccc(-c2cc(C(=O)NC3CCS(=O)(=O)C3)no2)cc1.
What is the InChIKey of N-(1,1-dioxothiolan-3-yl)-5-[4-(2-methylpropoxy)phenyl]-1,2-oxazole-3-carboxamide?
The InChIKey is VRKAKJBGVWJAKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O5S/c1-12(2)10-24-15-5-3-13(4-6-15)17-9-16(20-25-17)18(21)19-14-7-8-26(22,23)11-14/h3-6,9,12,14H,7-8,10-11H2,1-2H3,(H,19,21).
What are the key properties of N-(1,1-dioxothiolan-3-yl)-5-[4-(2-methylpropoxy)phenyl]-1,2-oxazole-3-carboxamide?
N-(1,1-dioxothiolan-3-yl)-5-[4-(2-methylpropoxy)phenyl]-1,2-oxazole-3-carboxamide has a molecular weight of 378.45 g/mol, XLogP of 2.29, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxothiolan-3-yl)-5-[4-(2-methylpropoxy)phenyl]-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 171691984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).