1-[2-(3,4-dimethylanilino)-2-oxoethyl]-N-(2-methylsulfanylphenyl)piperidine-4-carboxamide

C23H29N3O2S — CID 16909841

IUPAC1-[2-(3,4-dimethylanilino)-2-oxoethyl]-N-(2-methylsulfanylphenyl)piperidine-4-carboxamide
SMILESCSc1ccccc1NC(=O)C1CCN(CC(=O)Nc2ccc(C)c(C)c2)CC1
InChIInChI=1S/C23H29N3O2S/c1-16-8-9-19(14-17(16)2)24-22(27)15-26-12-10-18(11-13-26)23(28)25-20-6-4-5-7-21(20)29-3/h4-9,14,18H,10-13,15H2,1-3H3,(H,24,27)(H,25,28)
InChIKeyVNPAYQVGKRXHEO-UHFFFAOYSA-N
MW411.57 g/mol
LogP4.31
Rot. Bonds6

About 1-[2-(3,4-dimethylanilino)-2-oxoethyl]-N-(2-methylsulfanylphenyl)piperidine-4-carboxamide

1-[2-(3,4-dimethylanilino)-2-oxoethyl]-N-(2-methylsulfanylphenyl)piperidine-4-carboxamide (PubChem CID 16909841) has the molecular formula C23H29N3O2S and a molecular weight of 411.57 g/mol. Its IUPAC name is 1-[2-(3,4-dimethylanilino)-2-oxoethyl]-N-(2-methylsulfanylphenyl)piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[2-(3,4-dimethylanilino)-2-oxoethyl]-N-(2-methylsulfanylphenyl)piperidine-4-carboxamide
PubChem CID16909841
Molecular FormulaC23H29N3O2S
Molecular Weight411.57 g/mol
Exact Mass411.20
IUPAC Name1-[2-(3,4-dimethylanilino)-2-oxoethyl]-N-(2-methylsulfanylphenyl)piperidine-4-carboxamide
SMILESCSc1ccccc1NC(=O)C1CCN(CC(=O)Nc2ccc(C)c(C)c2)CC1
InChIInChI=1S/C23H29N3O2S/c1-16-8-9-19(14-17(16)2)24-22(27)15-26-12-10-18(11-13-26)23(28)25-20-6-4-5-7-21(20)29-3/h4-9,14,18H,10-13,15H2,1-3H3,(H,24,27)(H,25,28)
InChIKeyVNPAYQVGKRXHEO-UHFFFAOYSA-N
XLogP4.31
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.57
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-(3,5-dimethylanilino)-2-oxoethyl]-N-(2-methylsulfanylphenyl)piperidine-4-carboxamide
CID 16909372
1-[2-(3,4-dimethylanilino)-2-oxoethyl]-N-(2,4-dimethylphenyl)piperidine-4-carboxamide
CID 16909852
1-[2-(3,4-dimethylanilino)-2-oxoethyl]-N-(2,4,6-trimethylphenyl)piperidine-4-carboxamide
CID 16909868
N-cyclopropyl-1-[2-(3,4-dimethylanilino)-2-oxoethyl]piperidine-4-carboxamide
CID 16909883
1-[2-(3,4-dimethylanilino)-2-oxoethyl]-N-(4-ethylphenyl)piperidine-4-carboxamide
CID 16909824
N-[(2,6-difluorophenyl)methyl]-1-[2-(3,4-dimethylanilino)-2-oxoethyl]piperidine-4-carboxamide
CID 16909878
N-butyl-1-[2-(3,4-dimethylanilino)-2-oxoethyl]piperidine-4-carboxamide
CID 16909784
N-(5-bromo-2-pyridinyl)-1-[2-(3,4-dimethylanilino)-2-oxoethyl]piperidine-4-carboxamide
CID 55816440
N-(3-fluoro-4-methylphenyl)-1-[2-(4-methylanilino)-2-oxoethyl]piperidine-4-carboxamide
CID 16909742
1-[2-(4-fluoroanilino)-2-oxoethyl]-N-(2-methoxyphenyl)piperidine-4-carboxamide
CID 16909483
2-(azepan-1-yl)-N-(3,4-dimethylphenyl)acetamide
CID 8895959
1-[2-(4-iodoanilino)-2-oxoethyl]-N-(2-methoxyphenyl)piperidine-4-carboxamide
CID 55680524

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,4-dimethylanilino)-2-oxoethyl]-N-(2-methylsulfanylphenyl)piperidine-4-carboxamide?
The IUPAC name of 1-[2-(3,4-dimethylanilino)-2-oxoethyl]-N-(2-methylsulfanylphenyl)piperidine-4-carboxamide (CID 16909841) is 1-[2-(3,4-dimethylanilino)-2-oxoethyl]-N-(2-methylsulfanylphenyl)piperidine-4-carboxamide.
What is the SMILES notation for 1-[2-(3,4-dimethylanilino)-2-oxoethyl]-N-(2-methylsulfanylphenyl)piperidine-4-carboxamide?
The canonical SMILES for 1-[2-(3,4-dimethylanilino)-2-oxoethyl]-N-(2-methylsulfanylphenyl)piperidine-4-carboxamide is CSc1ccccc1NC(=O)C1CCN(CC(=O)Nc2ccc(C)c(C)c2)CC1.
What is the InChIKey of 1-[2-(3,4-dimethylanilino)-2-oxoethyl]-N-(2-methylsulfanylphenyl)piperidine-4-carboxamide?
The InChIKey is VNPAYQVGKRXHEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O2S/c1-16-8-9-19(14-17(16)2)24-22(27)15-26-12-10-18(11-13-26)23(28)25-20-6-4-5-7-21(20)29-3/h4-9,14,18H,10-13,15H2,1-3H3,(H,24,27)(H,25,28).
What are the key properties of 1-[2-(3,4-dimethylanilino)-2-oxoethyl]-N-(2-methylsulfanylphenyl)piperidine-4-carboxamide?
1-[2-(3,4-dimethylanilino)-2-oxoethyl]-N-(2-methylsulfanylphenyl)piperidine-4-carboxamide has a molecular weight of 411.57 g/mol, XLogP of 4.31, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,4-dimethylanilino)-2-oxoethyl]-N-(2-methylsulfanylphenyl)piperidine-4-carboxamide is sourced from PubChem (CID 16909841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).