N-[1-(2-anilino-2-oxoethyl)piperidin-4-yl]-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide

C25H30N4O3S — CID 42935946

IUPACN-[1-(2-anilino-2-oxoethyl)piperidin-4-yl]-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide
SMILESCSc1cccc(N2CC(C(=O)NC3CCN(CC(=O)Nc4ccccc4)CC3)CC2=O)c1
InChIInChI=1S/C25H30N4O3S/c1-33-22-9-5-8-21(15-22)29-16-18(14-24(29)31)25(32)27-20-10-12-28(13-11-20)17-23(30)26-19-6-3-2-4-7-19/h2-9,15,18,20H,10-14,16-17H2,1H3,(H,26,30)(H,27,32)
InChIKeyDWEXZECAUAHLMQ-UHFFFAOYSA-N
MW466.61 g/mol
LogP2.98
Rot. Bonds7

About N-[1-(2-anilino-2-oxoethyl)piperidin-4-yl]-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide

N-[1-(2-anilino-2-oxoethyl)piperidin-4-yl]-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide (PubChem CID 42935946) has the molecular formula C25H30N4O3S and a molecular weight of 466.61 g/mol. Its IUPAC name is N-[1-(2-anilino-2-oxoethyl)piperidin-4-yl]-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound NameN-[1-(2-anilino-2-oxoethyl)piperidin-4-yl]-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide
PubChem CID42935946
Molecular FormulaC25H30N4O3S
Molecular Weight466.61 g/mol
Exact Mass466.20
IUPAC NameN-[1-(2-anilino-2-oxoethyl)piperidin-4-yl]-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide
SMILESCSc1cccc(N2CC(C(=O)NC3CCN(CC(=O)Nc4ccccc4)CC3)CC2=O)c1
InChIInChI=1S/C25H30N4O3S/c1-33-22-9-5-8-21(15-22)29-16-18(14-24(29)31)25(32)27-20-10-12-28(13-11-20)17-23(30)26-19-6-3-2-4-7-19/h2-9,15,18,20H,10-14,16-17H2,1H3,(H,26,30)(H,27,32)
InChIKeyDWEXZECAUAHLMQ-UHFFFAOYSA-N
XLogP2.98
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.61
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(3R)-N-(1-benzylpiperidin-4-yl)-1-(3-chlorophenyl)-5-oxopyrrolidine-3-carboxamide
CID 39315004
N-[1-(2-anilino-2-oxoethyl)piperidin-4-yl]cyclobutanecarboxamide
CID 16589812
(3R)-1-(3-acetamidophenyl)-N-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 92727068
(3S)-N-(1-benzylpiperidin-4-yl)-5-oxo-1-phenylpyrrolidine-3-carboxamide
CID 42234773
(3R)-N-[(1R,2R)-2-methylcyclohexyl]-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 51672365
(3R)-1-(3-ethylphenyl)-N-(1-ethylpiperidin-4-yl)-5-oxopyrrolidine-3-carboxamide
CID 30787471
(3R)-N-[(1S,2R)-2-methylcyclohexyl]-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 51672364
N-[1-(2-anilino-2-oxoethyl)piperidin-4-yl]cyclohexanecarboxamide
CID 3220728
(3R)-N-methyl-1-(3-methylsulfanylphenyl)-5-oxo-N-phenylpyrrolidine-3-carboxamide
CID 34319195
N-cycloheptyl-5-oxo-1-[3-(phenylcarbamoyl)phenyl]pyrrolidine-3-carboxamide
CID 50844777
(3S)-1-(3-acetamidophenyl)-N-cyclooctyl-5-oxopyrrolidine-3-carboxamide
CID 92884772
[2-(4-fluoroanilino)-2-oxoethyl] (3R)-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 7892247

Frequently Asked Questions

What is the IUPAC name of N-[1-(2-anilino-2-oxoethyl)piperidin-4-yl]-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of N-[1-(2-anilino-2-oxoethyl)piperidin-4-yl]-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide (CID 42935946) is N-[1-(2-anilino-2-oxoethyl)piperidin-4-yl]-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for N-[1-(2-anilino-2-oxoethyl)piperidin-4-yl]-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for N-[1-(2-anilino-2-oxoethyl)piperidin-4-yl]-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide is CSc1cccc(N2CC(C(=O)NC3CCN(CC(=O)Nc4ccccc4)CC3)CC2=O)c1.
What is the InChIKey of N-[1-(2-anilino-2-oxoethyl)piperidin-4-yl]-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide?
The InChIKey is DWEXZECAUAHLMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O3S/c1-33-22-9-5-8-21(15-22)29-16-18(14-24(29)31)25(32)27-20-10-12-28(13-11-20)17-23(30)26-19-6-3-2-4-7-19/h2-9,15,18,20H,10-14,16-17H2,1H3,(H,26,30)(H,27,32).
What are the key properties of N-[1-(2-anilino-2-oxoethyl)piperidin-4-yl]-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide?
N-[1-(2-anilino-2-oxoethyl)piperidin-4-yl]-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide has a molecular weight of 466.61 g/mol, XLogP of 2.98, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-anilino-2-oxoethyl)piperidin-4-yl]-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 42935946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).