N-[2-[4-(1,2,4-oxadiazol-3-yl)anilino]-2-oxoethyl]-1,1-dioxo-N-(2,4,6-trimethylphenyl)thiane-4-carboxamide

C25H28N4O5S — CID 11540540

IUPACN-[2-[4-(1,2,4-oxadiazol-3-yl)anilino]-2-oxoethyl]-1,1-dioxo-N-(2,4,6-trimethylphenyl)thiane-4-carboxamide
SMILESCc1cc(C)c(N(CC(=O)Nc2ccc(-c3ncon3)cc2)C(=O)C2CCS(=O)(=O)CC2)c(C)c1
InChIInChI=1S/C25H28N4O5S/c1-16-12-17(2)23(18(3)13-16)29(25(31)20-8-10-35(32,33)11-9-20)14-22(30)27-21-6-4-19(5-7-21)24-26-15-34-28-24/h4-7,12-13,15,20H,8-11,14H2,1-3H3,(H,27,30)
InChIKeyPSMFGUASTZEHIJ-UHFFFAOYSA-N
MW496.59 g/mol
LogP3.46
Rot. Bonds6

About N-[2-[4-(1,2,4-oxadiazol-3-yl)anilino]-2-oxoethyl]-1,1-dioxo-N-(2,4,6-trimethylphenyl)thiane-4-carboxamide

N-[2-[4-(1,2,4-oxadiazol-3-yl)anilino]-2-oxoethyl]-1,1-dioxo-N-(2,4,6-trimethylphenyl)thiane-4-carboxamide (PubChem CID 11540540) has the molecular formula C25H28N4O5S and a molecular weight of 496.59 g/mol. Its IUPAC name is N-[2-[4-(1,2,4-oxadiazol-3-yl)anilino]-2-oxoethyl]-1,1-dioxo-N-(2,4,6-trimethylphenyl)thiane-4-carboxamide.

Molecular Properties

Compound NameN-[2-[4-(1,2,4-oxadiazol-3-yl)anilino]-2-oxoethyl]-1,1-dioxo-N-(2,4,6-trimethylphenyl)thiane-4-carboxamide
PubChem CID11540540
Molecular FormulaC25H28N4O5S
Molecular Weight496.59 g/mol
Exact Mass496.18
IUPAC NameN-[2-[4-(1,2,4-oxadiazol-3-yl)anilino]-2-oxoethyl]-1,1-dioxo-N-(2,4,6-trimethylphenyl)thiane-4-carboxamide
SMILESCc1cc(C)c(N(CC(=O)Nc2ccc(-c3ncon3)cc2)C(=O)C2CCS(=O)(=O)CC2)c(C)c1
InChIInChI=1S/C25H28N4O5S/c1-16-12-17(2)23(18(3)13-16)29(25(31)20-8-10-35(32,33)11-9-20)14-22(30)27-21-6-4-19(5-7-21)24-26-15-34-28-24/h4-7,12-13,15,20H,8-11,14H2,1-3H3,(H,27,30)
InChIKeyPSMFGUASTZEHIJ-UHFFFAOYSA-N
XLogP3.46
TPSA122.47 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.59
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(3,5-dimethylphenyl)-N-[2-[4-(1,2,4-oxadiazol-3-yl)anilino]-2-oxoethyl]thiane-4-carboxamide
CID 146419243
N-(3,5-dimethylphenyl)-N-[2-[4-(1,3-oxazol-4-yl)anilino]-2-oxoethyl]-1,1-dioxothiane-4-carboxamide
CID 11663016
N-[2-[4-(2-amino-1,3-thiazol-4-yl)anilino]-2-oxoethyl]-N-(3,5-dimethylphenyl)-1,1-dioxothiane-4-carboxamide
CID 10076210
2-(N-acetyl-2,4,6-trimethylanilino)-N-(4-methylphenyl)acetamide
CID 113170003
N-[2-[4-(2-amino-1,3-thiazol-4-yl)anilino]-2-oxoethyl]-N-(2,3-dimethylphenyl)-1,1-dioxothiane-4-carboxamide;hydrochloride
CID 10325222
N-(4-methylphenyl)-N-[2-[4-(1,3-oxazol-4-yl)anilino]-2-oxoethyl]oxane-4-carboxamide
CID 58727334
3-amino-N-[4-(1,2,4-oxadiazol-3-yl)phenyl]cyclohexane-1-carboxamide
CID 119762129
4-methoxy-N-(4-methylphenyl)-N-[2-[4-(1,3-oxazol-4-yl)anilino]-2-oxoethyl]cyclohexane-1-carboxamide
CID 58727335
N-(3,5-dimethylphenyl)-2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]acetamide
CID 29112590
N-(3,5-dimethylphenyl)-2-[(1,1-dioxothiolan-3-yl)-methylamino]acetamide
CID 42917926
N-(2-fluoro-4-methylphenyl)-N-[2-[4-(1,3-oxazol-4-yl)anilino]-2-oxoethyl]thiane-4-carboxamide
CID 90947373
2-[(1,1-dioxothiolan-3-yl)-methylsulfonylamino]-N-(4-methylphenyl)acetamide
CID 113152393

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(1,2,4-oxadiazol-3-yl)anilino]-2-oxoethyl]-1,1-dioxo-N-(2,4,6-trimethylphenyl)thiane-4-carboxamide?
The IUPAC name of N-[2-[4-(1,2,4-oxadiazol-3-yl)anilino]-2-oxoethyl]-1,1-dioxo-N-(2,4,6-trimethylphenyl)thiane-4-carboxamide (CID 11540540) is N-[2-[4-(1,2,4-oxadiazol-3-yl)anilino]-2-oxoethyl]-1,1-dioxo-N-(2,4,6-trimethylphenyl)thiane-4-carboxamide.
What is the SMILES notation for N-[2-[4-(1,2,4-oxadiazol-3-yl)anilino]-2-oxoethyl]-1,1-dioxo-N-(2,4,6-trimethylphenyl)thiane-4-carboxamide?
The canonical SMILES for N-[2-[4-(1,2,4-oxadiazol-3-yl)anilino]-2-oxoethyl]-1,1-dioxo-N-(2,4,6-trimethylphenyl)thiane-4-carboxamide is Cc1cc(C)c(N(CC(=O)Nc2ccc(-c3ncon3)cc2)C(=O)C2CCS(=O)(=O)CC2)c(C)c1.
What is the InChIKey of N-[2-[4-(1,2,4-oxadiazol-3-yl)anilino]-2-oxoethyl]-1,1-dioxo-N-(2,4,6-trimethylphenyl)thiane-4-carboxamide?
The InChIKey is PSMFGUASTZEHIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O5S/c1-16-12-17(2)23(18(3)13-16)29(25(31)20-8-10-35(32,33)11-9-20)14-22(30)27-21-6-4-19(5-7-21)24-26-15-34-28-24/h4-7,12-13,15,20H,8-11,14H2,1-3H3,(H,27,30).
What are the key properties of N-[2-[4-(1,2,4-oxadiazol-3-yl)anilino]-2-oxoethyl]-1,1-dioxo-N-(2,4,6-trimethylphenyl)thiane-4-carboxamide?
N-[2-[4-(1,2,4-oxadiazol-3-yl)anilino]-2-oxoethyl]-1,1-dioxo-N-(2,4,6-trimethylphenyl)thiane-4-carboxamide has a molecular weight of 496.59 g/mol, XLogP of 3.46, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(1,2,4-oxadiazol-3-yl)anilino]-2-oxoethyl]-1,1-dioxo-N-(2,4,6-trimethylphenyl)thiane-4-carboxamide is sourced from PubChem (CID 11540540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).