4-(3-anilinopyrrolidine-1-carbonyl)-1-(4-methylsulfanylphenyl)pyrrolidin-2-one

C22H25N3O2S — CID 56503822

IUPAC4-(3-anilinopyrrolidine-1-carbonyl)-1-(4-methylsulfanylphenyl)pyrrolidin-2-one
SMILESCSc1ccc(N2CC(C(=O)N3CCC(Nc4ccccc4)C3)CC2=O)cc1
InChIInChI=1S/C22H25N3O2S/c1-28-20-9-7-19(8-10-20)25-14-16(13-21(25)26)22(27)24-12-11-18(15-24)23-17-5-3-2-4-6-17/h2-10,16,18,23H,11-15H2,1H3
InChIKeyUDQIMYHTPQUAKE-UHFFFAOYSA-N
MW395.53 g/mol
LogP3.47
Rot. Bonds5

About 4-(3-anilinopyrrolidine-1-carbonyl)-1-(4-methylsulfanylphenyl)pyrrolidin-2-one

4-(3-anilinopyrrolidine-1-carbonyl)-1-(4-methylsulfanylphenyl)pyrrolidin-2-one (PubChem CID 56503822) has the molecular formula C22H25N3O2S and a molecular weight of 395.53 g/mol. Its IUPAC name is 4-(3-anilinopyrrolidine-1-carbonyl)-1-(4-methylsulfanylphenyl)pyrrolidin-2-one.

Molecular Properties

Compound Name4-(3-anilinopyrrolidine-1-carbonyl)-1-(4-methylsulfanylphenyl)pyrrolidin-2-one
PubChem CID56503822
Molecular FormulaC22H25N3O2S
Molecular Weight395.53 g/mol
Exact Mass395.17
IUPAC Name4-(3-anilinopyrrolidine-1-carbonyl)-1-(4-methylsulfanylphenyl)pyrrolidin-2-one
SMILESCSc1ccc(N2CC(C(=O)N3CCC(Nc4ccccc4)C3)CC2=O)cc1
InChIInChI=1S/C22H25N3O2S/c1-28-20-9-7-19(8-10-20)25-14-16(13-21(25)26)22(27)24-12-11-18(15-24)23-17-5-3-2-4-6-17/h2-10,16,18,23H,11-15H2,1H3
InChIKeyUDQIMYHTPQUAKE-UHFFFAOYSA-N
XLogP3.47
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.53
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3-anilinopyrrolidin-1-yl)-cyclopropylmethanone
CID 134813424
4-(4-cyclopentylpiperazine-1-carbonyl)-1-(4-methylsulfanylphenyl)pyrrolidin-2-one
CID 55584434
4-[4-(methylaminomethyl)piperidine-1-carbonyl]-1-(4-methylsulfanylphenyl)pyrrolidin-2-one;hydrochloride
CID 119545577
1-(4-methylsulfanylphenyl)-4-[4-(pyridin-2-ylmethyl)piperazine-1-carbonyl]pyrrolidin-2-one
CID 43072731
4-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]-1-(4-methylsulfanylphenyl)pyrrolidin-2-one;hydrochloride
CID 120658628
4-[3-(methylamino)piperidine-1-carbonyl]-1-(3-methylsulfanylphenyl)pyrrolidin-2-one
CID 119490119
N-[1-(5-oxo-1-phenylpyrrolidine-3-carbonyl)piperidin-4-yl]benzamide
CID 46576515
1-(4-chlorophenyl)-4-[4-(methylamino)piperidine-1-carbonyl]pyrrolidin-2-one
CID 119563793
4-[4-(methylamino)piperidine-1-carbonyl]-1-(4-methylphenyl)pyrrolidin-2-one;hydrochloride
CID 119563164
(4S)-4-[(3R)-3-methylpiperidine-1-carbonyl]-1-phenylpyrrolidin-2-one
CID 92719146
1-phenyl-4-(pyrrolidine-1-carbonyl)pyrrolidin-2-one
CID 2977525
(4R)-4-[4-(cyclohexanecarbonyl)piperazine-1-carbonyl]-1-phenylpyrrolidin-2-one
CID 29140001

Frequently Asked Questions

What is the IUPAC name of 4-(3-anilinopyrrolidine-1-carbonyl)-1-(4-methylsulfanylphenyl)pyrrolidin-2-one?
The IUPAC name of 4-(3-anilinopyrrolidine-1-carbonyl)-1-(4-methylsulfanylphenyl)pyrrolidin-2-one (CID 56503822) is 4-(3-anilinopyrrolidine-1-carbonyl)-1-(4-methylsulfanylphenyl)pyrrolidin-2-one.
What is the SMILES notation for 4-(3-anilinopyrrolidine-1-carbonyl)-1-(4-methylsulfanylphenyl)pyrrolidin-2-one?
The canonical SMILES for 4-(3-anilinopyrrolidine-1-carbonyl)-1-(4-methylsulfanylphenyl)pyrrolidin-2-one is CSc1ccc(N2CC(C(=O)N3CCC(Nc4ccccc4)C3)CC2=O)cc1.
What is the InChIKey of 4-(3-anilinopyrrolidine-1-carbonyl)-1-(4-methylsulfanylphenyl)pyrrolidin-2-one?
The InChIKey is UDQIMYHTPQUAKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O2S/c1-28-20-9-7-19(8-10-20)25-14-16(13-21(25)26)22(27)24-12-11-18(15-24)23-17-5-3-2-4-6-17/h2-10,16,18,23H,11-15H2,1H3.
What are the key properties of 4-(3-anilinopyrrolidine-1-carbonyl)-1-(4-methylsulfanylphenyl)pyrrolidin-2-one?
4-(3-anilinopyrrolidine-1-carbonyl)-1-(4-methylsulfanylphenyl)pyrrolidin-2-one has a molecular weight of 395.53 g/mol, XLogP of 3.47, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-anilinopyrrolidine-1-carbonyl)-1-(4-methylsulfanylphenyl)pyrrolidin-2-one is sourced from PubChem (CID 56503822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).