N-(3,5-dimethylphenyl)-N-[2-[4-(1,2,4-oxadiazol-3-yl)anilino]-2-oxoethyl]thiane-4-carboxamide

C24H26N4O3S — CID 146419243

IUPACN-(3,5-dimethylphenyl)-N-[2-[4-(1,2,4-oxadiazol-3-yl)anilino]-2-oxoethyl]thiane-4-carboxamide
SMILESCc1cc(C)cc(N(CC(=O)Nc2ccc(-c3ncon3)cc2)C(=O)C2CCSCC2)c1
InChIInChI=1S/C24H26N4O3S/c1-16-11-17(2)13-21(12-16)28(24(30)19-7-9-32-10-8-19)14-22(29)26-20-5-3-18(4-6-20)23-25-15-31-27-23/h3-6,11-13,15,19H,7-10,14H2,1-2H3,(H,26,29)
InChIKeyASRWZAYFLBVCBG-UHFFFAOYSA-N
MW450.56 g/mol
LogP4.47
Rot. Bonds6

About N-(3,5-dimethylphenyl)-N-[2-[4-(1,2,4-oxadiazol-3-yl)anilino]-2-oxoethyl]thiane-4-carboxamide

N-(3,5-dimethylphenyl)-N-[2-[4-(1,2,4-oxadiazol-3-yl)anilino]-2-oxoethyl]thiane-4-carboxamide (PubChem CID 146419243) has the molecular formula C24H26N4O3S and a molecular weight of 450.56 g/mol. Its IUPAC name is N-(3,5-dimethylphenyl)-N-[2-[4-(1,2,4-oxadiazol-3-yl)anilino]-2-oxoethyl]thiane-4-carboxamide.

Molecular Properties

Compound NameN-(3,5-dimethylphenyl)-N-[2-[4-(1,2,4-oxadiazol-3-yl)anilino]-2-oxoethyl]thiane-4-carboxamide
PubChem CID146419243
Molecular FormulaC24H26N4O3S
Molecular Weight450.56 g/mol
Exact Mass450.17
IUPAC NameN-(3,5-dimethylphenyl)-N-[2-[4-(1,2,4-oxadiazol-3-yl)anilino]-2-oxoethyl]thiane-4-carboxamide
SMILESCc1cc(C)cc(N(CC(=O)Nc2ccc(-c3ncon3)cc2)C(=O)C2CCSCC2)c1
InChIInChI=1S/C24H26N4O3S/c1-16-11-17(2)13-21(12-16)28(24(30)19-7-9-32-10-8-19)14-22(29)26-20-5-3-18(4-6-20)23-25-15-31-27-23/h3-6,11-13,15,19H,7-10,14H2,1-2H3,(H,26,29)
InChIKeyASRWZAYFLBVCBG-UHFFFAOYSA-N
XLogP4.47
TPSA88.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.56
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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
N-(3,5-dimethylphenyl)-N-[2-[4-(1,3-oxazol-4-yl)anilino]-2-oxoethyl]-1,1-dioxothiane-4-carboxamide
CID 11663016
N-(2-fluoro-4-methylphenyl)-N-[2-[4-(1,3-oxazol-4-yl)anilino]-2-oxoethyl]thiane-4-carboxamide
CID 90947373
N-[2-[4-(2-amino-1,3-thiazol-4-yl)anilino]-2-oxoethyl]-N-(3,5-dimethylphenyl)-1,1-dioxothiane-4-carboxamide
CID 10076210
N-(4-methylphenyl)-N-[2-[4-(1,3-oxazol-4-yl)anilino]-2-oxoethyl]oxane-4-carboxamide
CID 58727334
4-methoxy-N-(4-methylphenyl)-N-[2-[4-(1,3-oxazol-4-yl)anilino]-2-oxoethyl]cyclohexane-1-carboxamide
CID 58727335
2-(N-acetyl-3,5-dimethylanilino)-N-(4-chlorophenyl)acetamide
CID 113168546
2-(N-acetyl-3,5-dimethylanilino)-N-(4-acetylphenyl)acetamide
CID 113168572
3-amino-N-[4-(1,2,4-oxadiazol-3-yl)phenyl]cyclohexane-1-carboxamide
CID 119762129
N-(4-methylphenyl)-N-[2-[4-(1,3-oxazol-4-yl)anilino]-2-oxoethyl]thiomorpholine-4-carboxamide
CID 58727323
2-(N-acetyl-3,5-dimethylanilino)-N-(4-pyrrolidin-1-ylphenyl)acetamide
CID 113168582
2-(N-acetyl-3,5-dimethylanilino)-N-[4-(diethylamino)phenyl]acetamide
CID 113168581

Frequently Asked Questions

What is the IUPAC name of N-(3,5-dimethylphenyl)-N-[2-[4-(1,2,4-oxadiazol-3-yl)anilino]-2-oxoethyl]thiane-4-carboxamide?
The IUPAC name of N-(3,5-dimethylphenyl)-N-[2-[4-(1,2,4-oxadiazol-3-yl)anilino]-2-oxoethyl]thiane-4-carboxamide (CID 146419243) is N-(3,5-dimethylphenyl)-N-[2-[4-(1,2,4-oxadiazol-3-yl)anilino]-2-oxoethyl]thiane-4-carboxamide.
What is the SMILES notation for N-(3,5-dimethylphenyl)-N-[2-[4-(1,2,4-oxadiazol-3-yl)anilino]-2-oxoethyl]thiane-4-carboxamide?
The canonical SMILES for N-(3,5-dimethylphenyl)-N-[2-[4-(1,2,4-oxadiazol-3-yl)anilino]-2-oxoethyl]thiane-4-carboxamide is Cc1cc(C)cc(N(CC(=O)Nc2ccc(-c3ncon3)cc2)C(=O)C2CCSCC2)c1.
What is the InChIKey of N-(3,5-dimethylphenyl)-N-[2-[4-(1,2,4-oxadiazol-3-yl)anilino]-2-oxoethyl]thiane-4-carboxamide?
The InChIKey is ASRWZAYFLBVCBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O3S/c1-16-11-17(2)13-21(12-16)28(24(30)19-7-9-32-10-8-19)14-22(29)26-20-5-3-18(4-6-20)23-25-15-31-27-23/h3-6,11-13,15,19H,7-10,14H2,1-2H3,(H,26,29).
What are the key properties of N-(3,5-dimethylphenyl)-N-[2-[4-(1,2,4-oxadiazol-3-yl)anilino]-2-oxoethyl]thiane-4-carboxamide?
N-(3,5-dimethylphenyl)-N-[2-[4-(1,2,4-oxadiazol-3-yl)anilino]-2-oxoethyl]thiane-4-carboxamide has a molecular weight of 450.56 g/mol, XLogP of 4.47, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,5-dimethylphenyl)-N-[2-[4-(1,2,4-oxadiazol-3-yl)anilino]-2-oxoethyl]thiane-4-carboxamide is sourced from PubChem (CID 146419243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).