(3S)-3-[4-(2-methylphenyl)sulfanylpiperidine-1-carbonyl]-1-phenylpyrrolidin-2-one

C23H26N2O2S — CID 25369435

IUPAC(3S)-3-[4-(2-methylphenyl)sulfanylpiperidine-1-carbonyl]-1-phenylpyrrolidin-2-one
SMILESCc1ccccc1SC1CCN(C(=O)[C@@H]2CCN(c3ccccc3)C2=O)CC1
InChIInChI=1S/C23H26N2O2S/c1-17-7-5-6-10-21(17)28-19-11-14-24(15-12-19)22(26)20-13-16-25(23(20)27)18-8-3-2-4-9-18/h2-10,19-20H,11-16H2,1H3/t20-/m0/s1
InChIKeyBUBQNQLHLKOYIL-FQEVSTJZSA-N
MW394.54 g/mol
LogP4.13
Rot. Bonds4

About (3S)-3-[4-(2-methylphenyl)sulfanylpiperidine-1-carbonyl]-1-phenylpyrrolidin-2-one

(3S)-3-[4-(2-methylphenyl)sulfanylpiperidine-1-carbonyl]-1-phenylpyrrolidin-2-one (PubChem CID 25369435) has the molecular formula C23H26N2O2S and a molecular weight of 394.54 g/mol. Its IUPAC name is (3S)-3-[4-(2-methylphenyl)sulfanylpiperidine-1-carbonyl]-1-phenylpyrrolidin-2-one.

Molecular Properties

Compound Name(3S)-3-[4-(2-methylphenyl)sulfanylpiperidine-1-carbonyl]-1-phenylpyrrolidin-2-one
PubChem CID25369435
Molecular FormulaC23H26N2O2S
Molecular Weight394.54 g/mol
Exact Mass394.17
IUPAC Name(3S)-3-[4-(2-methylphenyl)sulfanylpiperidine-1-carbonyl]-1-phenylpyrrolidin-2-one
SMILESCc1ccccc1SC1CCN(C(=O)[C@@H]2CCN(c3ccccc3)C2=O)CC1
InChIInChI=1S/C23H26N2O2S/c1-17-7-5-6-10-21(17)28-19-11-14-24(15-12-19)22(26)20-13-16-25(23(20)27)18-8-3-2-4-9-18/h2-10,19-20H,11-16H2,1H3/t20-/m0/s1
InChIKeyBUBQNQLHLKOYIL-FQEVSTJZSA-N
XLogP4.13
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.54
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

3-(4-methoxypiperidine-1-carbonyl)-1-phenylpyrrolidin-2-one
CID 45227938
(3R)-3-[4-(furan-2-carbonyl)piperazine-1-carbonyl]-1-phenylpyrrolidin-2-one
CID 25452099
[4-(2-methylphenyl)sulfanylpiperidin-1-yl]-pyridin-2-ylmethanone
CID 70757092
3-[4-(2-methylphenyl)sulfanylpiperidine-1-carbonyl]-1H-pyridin-2-one
CID 70747663
3-[4-(methylamino)piperidine-1-carbonyl]-1-(4-propan-2-ylphenyl)pyrrolidin-2-one
CID 119564103
(3S)-3-[3-(2-ethylphenoxy)azetidine-1-carbonyl]-1-phenylpyrrolidin-2-one
CID 97277699
4-(2-methylphenyl)sulfanyl-N-(3-methyl-1,2,4-thiadiazol-5-yl)piperidine-1-carboxamide
CID 46991492
1-(4-chloro-3-methylphenyl)-3-(morpholine-4-carbonyl)pyrrolidin-2-one
CID 42863491
1-[4-(2-methylphenyl)sulfanylpiperidin-1-yl]-3-morpholin-4-ylpropan-1-one
CID 70783053
(3S)-1-phenyl-3-[4-[2-(1,2,4-triazol-1-yl)ethyl]piperazine-1-carbonyl]pyrrolidin-2-one
CID 97285430
1-[4-(2-methylphenyl)sulfanylpiperidin-1-yl]-2-[(3R)-morpholin-3-yl]ethanone
CID 96572481
(2S)-2-amino-3-(4-hydroxyphenyl)-1-[4-(2-methylphenyl)sulfanylpiperidin-1-yl]propan-1-one;hydrochloride
CID 154915897

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[4-(2-methylphenyl)sulfanylpiperidine-1-carbonyl]-1-phenylpyrrolidin-2-one?
The IUPAC name of (3S)-3-[4-(2-methylphenyl)sulfanylpiperidine-1-carbonyl]-1-phenylpyrrolidin-2-one (CID 25369435) is (3S)-3-[4-(2-methylphenyl)sulfanylpiperidine-1-carbonyl]-1-phenylpyrrolidin-2-one.
What is the SMILES notation for (3S)-3-[4-(2-methylphenyl)sulfanylpiperidine-1-carbonyl]-1-phenylpyrrolidin-2-one?
The canonical SMILES for (3S)-3-[4-(2-methylphenyl)sulfanylpiperidine-1-carbonyl]-1-phenylpyrrolidin-2-one is Cc1ccccc1SC1CCN(C(=O)[C@@H]2CCN(c3ccccc3)C2=O)CC1.
What is the InChIKey of (3S)-3-[4-(2-methylphenyl)sulfanylpiperidine-1-carbonyl]-1-phenylpyrrolidin-2-one?
The InChIKey is BUBQNQLHLKOYIL-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H26N2O2S/c1-17-7-5-6-10-21(17)28-19-11-14-24(15-12-19)22(26)20-13-16-25(23(20)27)18-8-3-2-4-9-18/h2-10,19-20H,11-16H2,1H3/t20-/m0/s1.
What are the key properties of (3S)-3-[4-(2-methylphenyl)sulfanylpiperidine-1-carbonyl]-1-phenylpyrrolidin-2-one?
(3S)-3-[4-(2-methylphenyl)sulfanylpiperidine-1-carbonyl]-1-phenylpyrrolidin-2-one has a molecular weight of 394.54 g/mol, XLogP of 4.13, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[4-(2-methylphenyl)sulfanylpiperidine-1-carbonyl]-1-phenylpyrrolidin-2-one is sourced from PubChem (CID 25369435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).