N-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-methyl-1-(4-methylphenyl)-6-oxo-2-thiophen-2-ylpiperidine-3-carboxamide

C28H31N3O3S — CID 112791851

IUPACN-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-methyl-1-(4-methylphenyl)-6-oxo-2-thiophen-2-ylpiperidine-3-carboxamide
SMILESCc1ccc(N2C(=O)CCC(C(=O)N(C)CC(=O)Nc3c(C)cccc3C)C2c2cccs2)cc1
InChIInChI=1S/C28H31N3O3S/c1-18-10-12-21(13-11-18)31-25(33)15-14-22(27(31)23-9-6-16-35-23)28(34)30(4)17-24(32)29-26-19(2)7-5-8-20(26)3/h5-13,16,22,27H,14-15,17H2,1-4H3,(H,29,32)
InChIKeyKBHLXJBQPMYBBP-UHFFFAOYSA-N
MW489.64 g/mol
LogP5.25
Rot. Bonds6

About N-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-methyl-1-(4-methylphenyl)-6-oxo-2-thiophen-2-ylpiperidine-3-carboxamide

N-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-methyl-1-(4-methylphenyl)-6-oxo-2-thiophen-2-ylpiperidine-3-carboxamide (PubChem CID 112791851) has the molecular formula C28H31N3O3S and a molecular weight of 489.64 g/mol. Its IUPAC name is N-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-methyl-1-(4-methylphenyl)-6-oxo-2-thiophen-2-ylpiperidine-3-carboxamide.

Molecular Properties

Compound NameN-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-methyl-1-(4-methylphenyl)-6-oxo-2-thiophen-2-ylpiperidine-3-carboxamide
PubChem CID112791851
Molecular FormulaC28H31N3O3S
Molecular Weight489.64 g/mol
Exact Mass489.21
IUPAC NameN-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-methyl-1-(4-methylphenyl)-6-oxo-2-thiophen-2-ylpiperidine-3-carboxamide
SMILESCc1ccc(N2C(=O)CCC(C(=O)N(C)CC(=O)Nc3c(C)cccc3C)C2c2cccs2)cc1
InChIInChI=1S/C28H31N3O3S/c1-18-10-12-21(13-11-18)31-25(33)15-14-22(27(31)23-9-6-16-35-23)28(34)30(4)17-24(32)29-26-19(2)7-5-8-20(26)3/h5-13,16,22,27H,14-15,17H2,1-4H3,(H,29,32)
InChIKeyKBHLXJBQPMYBBP-UHFFFAOYSA-N
XLogP5.25
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.64
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-(2,6-dimethylanilino)-2-oxoethyl]-1-(4-methylphenyl)-6-oxo-2-thiophen-2-ylpiperidine-3-carboxamide
CID 112794660
N-methyl-1-(4-methylphenyl)-6-oxo-N-pyrrolidin-3-yl-2-thiophen-2-ylpiperidine-3-carboxamide;hydrochloride
CID 119550576
N-[3-(dimethylcarbamoyl)phenyl]-1-(4-methylphenyl)-6-oxo-2-thiophen-2-ylpiperidine-3-carboxamide
CID 46517441
N-[2-(diethylamino)ethyl]-1-(4-methylphenyl)-6-oxo-2-thiophen-2-ylpiperidine-3-carboxamide
CID 112759795
(2S,3R)-N-[4-(diethylcarbamoyl)phenyl]-1-(4-methylphenyl)-6-oxo-2-thiophen-2-ylpiperidine-3-carboxamide
CID 26899622
(2S,3S)-N-[4-(diethylcarbamoyl)phenyl]-1-(4-methylphenyl)-6-oxo-2-thiophen-2-ylpiperidine-3-carboxamide
CID 26899623
1-(4-methylphenyl)-6-oxo-N-pyrrolidin-3-yl-2-thiophen-2-ylpiperidine-3-carboxamide
CID 119450128
(2R,3R)-N-[(2S)-1-methoxypropan-2-yl]-1-(4-methylphenyl)-6-oxo-2-thiophen-2-ylpiperidine-3-carboxamide
CID 52892748
(2S,3R)-N-(3-cyanothiophen-2-yl)-1-(4-methylphenyl)-6-oxo-2-thiophen-2-ylpiperidine-3-carboxamide
CID 40985167
N-[4-(cyanomethyl)phenyl]-1-(4-methylphenyl)-6-oxo-2-thiophen-2-ylpiperidine-3-carboxamide
CID 60601232
5-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-1-(4-methylphenyl)-6-thiophen-2-ylpiperidin-2-one
CID 56551216
1-(4-methylphenyl)-6-oxo-N-quinolin-8-yl-2-thiophen-2-ylpiperidine-3-carboxamide
CID 16549005

Frequently Asked Questions

What is the IUPAC name of N-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-methyl-1-(4-methylphenyl)-6-oxo-2-thiophen-2-ylpiperidine-3-carboxamide?
The IUPAC name of N-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-methyl-1-(4-methylphenyl)-6-oxo-2-thiophen-2-ylpiperidine-3-carboxamide (CID 112791851) is N-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-methyl-1-(4-methylphenyl)-6-oxo-2-thiophen-2-ylpiperidine-3-carboxamide.
What is the SMILES notation for N-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-methyl-1-(4-methylphenyl)-6-oxo-2-thiophen-2-ylpiperidine-3-carboxamide?
The canonical SMILES for N-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-methyl-1-(4-methylphenyl)-6-oxo-2-thiophen-2-ylpiperidine-3-carboxamide is Cc1ccc(N2C(=O)CCC(C(=O)N(C)CC(=O)Nc3c(C)cccc3C)C2c2cccs2)cc1.
What is the InChIKey of N-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-methyl-1-(4-methylphenyl)-6-oxo-2-thiophen-2-ylpiperidine-3-carboxamide?
The InChIKey is KBHLXJBQPMYBBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N3O3S/c1-18-10-12-21(13-11-18)31-25(33)15-14-22(27(31)23-9-6-16-35-23)28(34)30(4)17-24(32)29-26-19(2)7-5-8-20(26)3/h5-13,16,22,27H,14-15,17H2,1-4H3,(H,29,32).
What are the key properties of N-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-methyl-1-(4-methylphenyl)-6-oxo-2-thiophen-2-ylpiperidine-3-carboxamide?
N-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-methyl-1-(4-methylphenyl)-6-oxo-2-thiophen-2-ylpiperidine-3-carboxamide has a molecular weight of 489.64 g/mol, XLogP of 5.25, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-methyl-1-(4-methylphenyl)-6-oxo-2-thiophen-2-ylpiperidine-3-carboxamide is sourced from PubChem (CID 112791851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).