3-N-(1,1-dioxothiolan-3-yl)-3-N-ethyl-1-N-(5-methyl-1,2-oxazol-3-yl)benzene-1,3-dicarboxamide

C18H21N3O5S — CID 109055747

IUPAC3-N-(1,1-dioxothiolan-3-yl)-3-N-ethyl-1-N-(5-methyl-1,2-oxazol-3-yl)benzene-1,3-dicarboxamide
SMILESCCN(C(=O)c1cccc(C(=O)Nc2cc(C)on2)c1)C1CCS(=O)(=O)C1
InChIInChI=1S/C18H21N3O5S/c1-3-21(15-7-8-27(24,25)11-15)18(23)14-6-4-5-13(10-14)17(22)19-16-9-12(2)26-20-16/h4-6,9-10,15H,3,7-8,11H2,1-2H3,(H,19,20,22)
InChIKeyYMNCLPMHQSRSTC-UHFFFAOYSA-N
MW391.45 g/mol
LogP1.88
Rot. Bonds5

About 3-N-(1,1-dioxothiolan-3-yl)-3-N-ethyl-1-N-(5-methyl-1,2-oxazol-3-yl)benzene-1,3-dicarboxamide

3-N-(1,1-dioxothiolan-3-yl)-3-N-ethyl-1-N-(5-methyl-1,2-oxazol-3-yl)benzene-1,3-dicarboxamide (PubChem CID 109055747) has the molecular formula C18H21N3O5S and a molecular weight of 391.45 g/mol. Its IUPAC name is 3-N-(1,1-dioxothiolan-3-yl)-3-N-ethyl-1-N-(5-methyl-1,2-oxazol-3-yl)benzene-1,3-dicarboxamide.

Molecular Properties

Compound Name3-N-(1,1-dioxothiolan-3-yl)-3-N-ethyl-1-N-(5-methyl-1,2-oxazol-3-yl)benzene-1,3-dicarboxamide
PubChem CID109055747
Molecular FormulaC18H21N3O5S
Molecular Weight391.45 g/mol
Exact Mass391.12
IUPAC Name3-N-(1,1-dioxothiolan-3-yl)-3-N-ethyl-1-N-(5-methyl-1,2-oxazol-3-yl)benzene-1,3-dicarboxamide
SMILESCCN(C(=O)c1cccc(C(=O)Nc2cc(C)on2)c1)C1CCS(=O)(=O)C1
InChIInChI=1S/C18H21N3O5S/c1-3-21(15-7-8-27(24,25)11-15)18(23)14-6-4-5-13(10-14)17(22)19-16-9-12(2)26-20-16/h4-6,9-10,15H,3,7-8,11H2,1-2H3,(H,19,20,22)
InChIKeyYMNCLPMHQSRSTC-UHFFFAOYSA-N
XLogP1.88
TPSA109.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.45
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-N-(1,1-dioxothiolan-3-yl)-2-N-ethyl-4-N-(5-methyl-1,2-oxazol-3-yl)pyridine-2,4-dicarboxamide
CID 109088653
3-chloro-N-(1,1-dioxothiolan-3-yl)-N-ethylbenzamide
CID 18573581
3-[(1,1-dioxothiolan-3-yl)-methylamino]-N-(5-methyl-1,2-oxazol-3-yl)propanamide
CID 109026846
N-[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl]-3-methylbenzamide
CID 112994246
3-(chloromethyl)-N-(1,1-dioxothiolan-3-yl)-N-ethylbenzamide
CID 43346859
N-(1,1-dioxothiolan-3-yl)-N-ethyl-3-methoxybenzamide
CID 18155646
6-[(1,1-dioxothiolan-3-yl)-methylamino]-N-(5-methyl-1,2-oxazol-3-yl)pyridine-3-carboxamide
CID 109159471
N-(1,1-dioxothiolan-3-yl)-N-ethyl-3-(pyrrolidine-1-carbonyl)benzamide
CID 109051668
N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 110413204
1-N-butyl-3-N-(5-methyl-1,2-oxazol-3-yl)benzene-1,3-dicarboxamide
CID 109051241
3-bromo-N-cyclopropyl-N-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]benzamide
CID 3456125
3-(6-cyano-2-pyridinyl)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethylbenzamide
CID 126429364

Frequently Asked Questions

What is the IUPAC name of 3-N-(1,1-dioxothiolan-3-yl)-3-N-ethyl-1-N-(5-methyl-1,2-oxazol-3-yl)benzene-1,3-dicarboxamide?
The IUPAC name of 3-N-(1,1-dioxothiolan-3-yl)-3-N-ethyl-1-N-(5-methyl-1,2-oxazol-3-yl)benzene-1,3-dicarboxamide (CID 109055747) is 3-N-(1,1-dioxothiolan-3-yl)-3-N-ethyl-1-N-(5-methyl-1,2-oxazol-3-yl)benzene-1,3-dicarboxamide.
What is the SMILES notation for 3-N-(1,1-dioxothiolan-3-yl)-3-N-ethyl-1-N-(5-methyl-1,2-oxazol-3-yl)benzene-1,3-dicarboxamide?
The canonical SMILES for 3-N-(1,1-dioxothiolan-3-yl)-3-N-ethyl-1-N-(5-methyl-1,2-oxazol-3-yl)benzene-1,3-dicarboxamide is CCN(C(=O)c1cccc(C(=O)Nc2cc(C)on2)c1)C1CCS(=O)(=O)C1.
What is the InChIKey of 3-N-(1,1-dioxothiolan-3-yl)-3-N-ethyl-1-N-(5-methyl-1,2-oxazol-3-yl)benzene-1,3-dicarboxamide?
The InChIKey is YMNCLPMHQSRSTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O5S/c1-3-21(15-7-8-27(24,25)11-15)18(23)14-6-4-5-13(10-14)17(22)19-16-9-12(2)26-20-16/h4-6,9-10,15H,3,7-8,11H2,1-2H3,(H,19,20,22).
What are the key properties of 3-N-(1,1-dioxothiolan-3-yl)-3-N-ethyl-1-N-(5-methyl-1,2-oxazol-3-yl)benzene-1,3-dicarboxamide?
3-N-(1,1-dioxothiolan-3-yl)-3-N-ethyl-1-N-(5-methyl-1,2-oxazol-3-yl)benzene-1,3-dicarboxamide has a molecular weight of 391.45 g/mol, XLogP of 1.88, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-(1,1-dioxothiolan-3-yl)-3-N-ethyl-1-N-(5-methyl-1,2-oxazol-3-yl)benzene-1,3-dicarboxamide is sourced from PubChem (CID 109055747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).