N-(1-imino-1-oxothiolan-3-yl)-N-methyl-3-(4-methylphenyl)-1,2-oxazole-5-carboxamide

C16H19N3O3S — CID 166269927

IUPACN-(1-imino-1-oxothiolan-3-yl)-N-methyl-3-(4-methylphenyl)-1,2-oxazole-5-carboxamide
SMILES[H]N=S1(=O)CCC(N(C)C(=O)c2cc(-c3ccc(C)cc3)no2)C1
InChIInChI=1S/C16H19N3O3S/c1-11-3-5-12(6-4-11)14-9-15(22-18-14)16(20)19(2)13-7-8-23(17,21)10-13/h3-6,9,13,17H,7-8,10H2,1-2H3
InChIKeyUQGIHTAYRYDMBY-UHFFFAOYSA-N
MW333.41 g/mol
LogP2.54
Rot. Bonds3

About N-(1-imino-1-oxothiolan-3-yl)-N-methyl-3-(4-methylphenyl)-1,2-oxazole-5-carboxamide

N-(1-imino-1-oxothiolan-3-yl)-N-methyl-3-(4-methylphenyl)-1,2-oxazole-5-carboxamide (PubChem CID 166269927) has the molecular formula C16H19N3O3S and a molecular weight of 333.41 g/mol. Its IUPAC name is N-(1-imino-1-oxothiolan-3-yl)-N-methyl-3-(4-methylphenyl)-1,2-oxazole-5-carboxamide.

Molecular Properties

Compound NameN-(1-imino-1-oxothiolan-3-yl)-N-methyl-3-(4-methylphenyl)-1,2-oxazole-5-carboxamide
PubChem CID166269927
Molecular FormulaC16H19N3O3S
Molecular Weight333.41 g/mol
Exact Mass333.11
IUPAC NameN-(1-imino-1-oxothiolan-3-yl)-N-methyl-3-(4-methylphenyl)-1,2-oxazole-5-carboxamide
SMILES[H]N=S1(=O)CCC(N(C)C(=O)c2cc(-c3ccc(C)cc3)no2)C1
InChIInChI=1S/C16H19N3O3S/c1-11-3-5-12(6-4-11)14-9-15(22-18-14)16(20)19(2)13-7-8-23(17,21)10-13/h3-6,9,13,17H,7-8,10H2,1-2H3
InChIKeyUQGIHTAYRYDMBY-UHFFFAOYSA-N
XLogP2.54
TPSA87.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.41
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-2-(4-methylphenyl)-1,3-thiazole-4-carboxamide
CID 41075358
N-[(3R)-1,1-dioxothiolan-3-yl]-N,4-dimethylbenzamide
CID 7430109
1-(1,1-dioxothiolan-3-yl)-1-methyl-3-[(3-phenyl-1,2-oxazol-5-yl)methyl]urea
CID 166434881
N-(4-methylcyclohexyl)-3-(4-methylphenyl)-1,2-oxazole-5-carboxamide
CID 46427023
N-methyl-3-(4-methylphenyl)-N-[(1R)-1-pyridin-4-ylethyl]-1,2-oxazole-5-carboxamide
CID 97314515
methyl 3-(4-methylphenyl)-1,2-oxazole-5-carboxylate
CID 776547
N-(1-imino-1-oxothiolan-3-yl)-N,1,3-trimethyl-2-oxoquinoline-4-carboxamide
CID 154789804
N-[(3-hydroxycyclohexyl)methyl]-3-(4-methylphenyl)-1,2-oxazole-5-carboxamide
CID 111460192
3-(4-methylphenyl)-N-(2-oxo-2-pyrrolidin-1-ylethyl)-1,2-oxazole-5-carboxamide
CID 46445645
(3,5-dimethylpiperidin-1-yl)-[3-(4-methylphenyl)-1,2-oxazol-5-yl]methanone
CID 46427191
5-bromo-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylfuran-2-carboxamide
CID 2337336
[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[3-(4-methylphenyl)-1,2-oxazol-5-yl]methanone;hydrochloride
CID 120659268

Frequently Asked Questions

What is the IUPAC name of N-(1-imino-1-oxothiolan-3-yl)-N-methyl-3-(4-methylphenyl)-1,2-oxazole-5-carboxamide?
The IUPAC name of N-(1-imino-1-oxothiolan-3-yl)-N-methyl-3-(4-methylphenyl)-1,2-oxazole-5-carboxamide (CID 166269927) is N-(1-imino-1-oxothiolan-3-yl)-N-methyl-3-(4-methylphenyl)-1,2-oxazole-5-carboxamide.
What is the SMILES notation for N-(1-imino-1-oxothiolan-3-yl)-N-methyl-3-(4-methylphenyl)-1,2-oxazole-5-carboxamide?
The canonical SMILES for N-(1-imino-1-oxothiolan-3-yl)-N-methyl-3-(4-methylphenyl)-1,2-oxazole-5-carboxamide is [H]N=S1(=O)CCC(N(C)C(=O)c2cc(-c3ccc(C)cc3)no2)C1.
What is the InChIKey of N-(1-imino-1-oxothiolan-3-yl)-N-methyl-3-(4-methylphenyl)-1,2-oxazole-5-carboxamide?
The InChIKey is UQGIHTAYRYDMBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O3S/c1-11-3-5-12(6-4-11)14-9-15(22-18-14)16(20)19(2)13-7-8-23(17,21)10-13/h3-6,9,13,17H,7-8,10H2,1-2H3.
What are the key properties of N-(1-imino-1-oxothiolan-3-yl)-N-methyl-3-(4-methylphenyl)-1,2-oxazole-5-carboxamide?
N-(1-imino-1-oxothiolan-3-yl)-N-methyl-3-(4-methylphenyl)-1,2-oxazole-5-carboxamide has a molecular weight of 333.41 g/mol, XLogP of 2.54, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-imino-1-oxothiolan-3-yl)-N-methyl-3-(4-methylphenyl)-1,2-oxazole-5-carboxamide is sourced from PubChem (CID 166269927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).