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

C25H27N3O5S — CID 11663016

IUPACN-(3,5-dimethylphenyl)-N-[2-[4-(1,3-oxazol-4-yl)anilino]-2-oxoethyl]-1,1-dioxothiane-4-carboxamide
SMILESCc1cc(C)cc(N(CC(=O)Nc2ccc(-c3cocn3)cc2)C(=O)C2CCS(=O)(=O)CC2)c1
InChIInChI=1S/C25H27N3O5S/c1-17-11-18(2)13-22(12-17)28(25(30)20-7-9-34(31,32)10-8-20)14-24(29)27-21-5-3-19(4-6-21)23-15-33-16-26-23/h3-6,11-13,15-16,20H,7-10,14H2,1-2H3,(H,27,29)
InChIKeyVGTQTGBNXXMNEV-UHFFFAOYSA-N
MW481.57 g/mol
LogP3.75
Rot. Bonds6

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

N-(3,5-dimethylphenyl)-N-[2-[4-(1,3-oxazol-4-yl)anilino]-2-oxoethyl]-1,1-dioxothiane-4-carboxamide (PubChem CID 11663016) has the molecular formula C25H27N3O5S and a molecular weight of 481.57 g/mol. Its IUPAC name is N-(3,5-dimethylphenyl)-N-[2-[4-(1,3-oxazol-4-yl)anilino]-2-oxoethyl]-1,1-dioxothiane-4-carboxamide.

Molecular Properties

Compound NameN-(3,5-dimethylphenyl)-N-[2-[4-(1,3-oxazol-4-yl)anilino]-2-oxoethyl]-1,1-dioxothiane-4-carboxamide
PubChem CID11663016
Molecular FormulaC25H27N3O5S
Molecular Weight481.57 g/mol
Exact Mass481.17
IUPAC NameN-(3,5-dimethylphenyl)-N-[2-[4-(1,3-oxazol-4-yl)anilino]-2-oxoethyl]-1,1-dioxothiane-4-carboxamide
SMILESCc1cc(C)cc(N(CC(=O)Nc2ccc(-c3cocn3)cc2)C(=O)C2CCS(=O)(=O)CC2)c1
InChIInChI=1S/C25H27N3O5S/c1-17-11-18(2)13-22(12-17)28(25(30)20-7-9-34(31,32)10-8-20)14-24(29)27-21-5-3-19(4-6-21)23-15-33-16-26-23/h3-6,11-13,15-16,20H,7-10,14H2,1-2H3,(H,27,29)
InChIKeyVGTQTGBNXXMNEV-UHFFFAOYSA-N
XLogP3.75
TPSA109.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.57
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(4-methylphenyl)-N-[2-[4-(1,3-oxazol-4-yl)anilino]-2-oxoethyl]oxane-4-carboxamide
CID 58727334
N-[2-[4-(2-amino-1,3-thiazol-4-yl)anilino]-2-oxoethyl]-N-(3,5-dimethylphenyl)-1,1-dioxothiane-4-carboxamide
CID 10076210
4-methoxy-N-(4-methylphenyl)-N-[2-[4-(1,3-oxazol-4-yl)anilino]-2-oxoethyl]cyclohexane-1-carboxamide
CID 58727335
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-(2-fluoro-4-methylphenyl)-N-[2-[4-(1,3-oxazol-4-yl)anilino]-2-oxoethyl]thiane-4-carboxamide
CID 90947373
N-(3,5-dimethylphenyl)-N-[2-[4-(1,2,4-oxadiazol-3-yl)anilino]-2-oxoethyl]thiane-4-carboxamide
CID 146419243
N-(4-methylphenyl)-N-[2-[4-(1,3-oxazol-4-yl)anilino]-2-oxoethyl]thiomorpholine-4-carboxamide
CID 58727323
N-(2,6-dimethylphenyl)-N-[2-[4-(1,3-oxazol-4-yl)anilino]-2-oxoethyl]-1,3-thiazinane-4-carboxamide
CID 58727343
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
2-(N-acetyl-3,5-dimethylanilino)-N-(4-chlorophenyl)acetamide
CID 113168546
2-(N-acetyl-3,5-dimethylanilino)-N-(4-pyrrolidin-1-ylphenyl)acetamide
CID 113168582
2-(N-(1,1-dioxothiolane-3-carbonyl)-4-methylanilino)acetic acid
CID 60830600

Frequently Asked Questions

What is the IUPAC name of N-(3,5-dimethylphenyl)-N-[2-[4-(1,3-oxazol-4-yl)anilino]-2-oxoethyl]-1,1-dioxothiane-4-carboxamide?
The IUPAC name of N-(3,5-dimethylphenyl)-N-[2-[4-(1,3-oxazol-4-yl)anilino]-2-oxoethyl]-1,1-dioxothiane-4-carboxamide (CID 11663016) is N-(3,5-dimethylphenyl)-N-[2-[4-(1,3-oxazol-4-yl)anilino]-2-oxoethyl]-1,1-dioxothiane-4-carboxamide.
What is the SMILES notation for N-(3,5-dimethylphenyl)-N-[2-[4-(1,3-oxazol-4-yl)anilino]-2-oxoethyl]-1,1-dioxothiane-4-carboxamide?
The canonical SMILES for N-(3,5-dimethylphenyl)-N-[2-[4-(1,3-oxazol-4-yl)anilino]-2-oxoethyl]-1,1-dioxothiane-4-carboxamide is Cc1cc(C)cc(N(CC(=O)Nc2ccc(-c3cocn3)cc2)C(=O)C2CCS(=O)(=O)CC2)c1.
What is the InChIKey of N-(3,5-dimethylphenyl)-N-[2-[4-(1,3-oxazol-4-yl)anilino]-2-oxoethyl]-1,1-dioxothiane-4-carboxamide?
The InChIKey is VGTQTGBNXXMNEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O5S/c1-17-11-18(2)13-22(12-17)28(25(30)20-7-9-34(31,32)10-8-20)14-24(29)27-21-5-3-19(4-6-21)23-15-33-16-26-23/h3-6,11-13,15-16,20H,7-10,14H2,1-2H3,(H,27,29).
What are the key properties of N-(3,5-dimethylphenyl)-N-[2-[4-(1,3-oxazol-4-yl)anilino]-2-oxoethyl]-1,1-dioxothiane-4-carboxamide?
N-(3,5-dimethylphenyl)-N-[2-[4-(1,3-oxazol-4-yl)anilino]-2-oxoethyl]-1,1-dioxothiane-4-carboxamide has a molecular weight of 481.57 g/mol, XLogP of 3.75, 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-(1,3-oxazol-4-yl)anilino]-2-oxoethyl]-1,1-dioxothiane-4-carboxamide is sourced from PubChem (CID 11663016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).