(3R,5S)-5-[5-(2-chlorophenyl)-4-methylthiophen-2-yl]-1-methyl-3-(piperidin-1-ylmethyl)pyrrolidin-2-one

C22H27ClN2OS — CID 44564586

IUPAC(3R,5S)-5-[5-(2-chlorophenyl)-4-methylthiophen-2-yl]-1-methyl-3-(piperidin-1-ylmethyl)pyrrolidin-2-one
SMILESCc1cc([C@@H]2C[C@H](CN3CCCCC3)C(=O)N2C)sc1-c1ccccc1Cl
InChIInChI=1S/C22H27ClN2OS/c1-15-12-20(27-21(15)17-8-4-5-9-18(17)23)19-13-16(22(26)24(19)2)14-25-10-6-3-7-11-25/h4-5,8-9,12,16,19H,3,6-7,10-11,13-14H2,1-2H3/t16-,19+/m1/s1
InChIKeyKBMKEQNMFXTFMO-APWZRJJASA-N
MW402.99 g/mol
LogP5.38
Rot. Bonds4

About (3R,5S)-5-[5-(2-chlorophenyl)-4-methylthiophen-2-yl]-1-methyl-3-(piperidin-1-ylmethyl)pyrrolidin-2-one

(3R,5S)-5-[5-(2-chlorophenyl)-4-methylthiophen-2-yl]-1-methyl-3-(piperidin-1-ylmethyl)pyrrolidin-2-one (PubChem CID 44564586) has the molecular formula C22H27ClN2OS and a molecular weight of 402.99 g/mol. Its IUPAC name is (3R,5S)-5-[5-(2-chlorophenyl)-4-methylthiophen-2-yl]-1-methyl-3-(piperidin-1-ylmethyl)pyrrolidin-2-one.

Molecular Properties

Compound Name(3R,5S)-5-[5-(2-chlorophenyl)-4-methylthiophen-2-yl]-1-methyl-3-(piperidin-1-ylmethyl)pyrrolidin-2-one
PubChem CID44564586
Molecular FormulaC22H27ClN2OS
Molecular Weight402.99 g/mol
Exact Mass402.15
IUPAC Name(3R,5S)-5-[5-(2-chlorophenyl)-4-methylthiophen-2-yl]-1-methyl-3-(piperidin-1-ylmethyl)pyrrolidin-2-one
SMILESCc1cc([C@@H]2C[C@H](CN3CCCCC3)C(=O)N2C)sc1-c1ccccc1Cl
InChIInChI=1S/C22H27ClN2OS/c1-15-12-20(27-21(15)17-8-4-5-9-18(17)23)19-13-16(22(26)24(19)2)14-25-10-6-3-7-11-25/h4-5,8-9,12,16,19H,3,6-7,10-11,13-14H2,1-2H3/t16-,19+/m1/s1
InChIKeyKBMKEQNMFXTFMO-APWZRJJASA-N
XLogP5.38
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.99
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (3R,5S)-5-[5-(2-chlorophenyl)-4-methylthiophen-2-yl]-1-methyl-3-(piperidin-1-ylmethyl)pyrrolidin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(+)-cis-5-[5-(2-Chloro-phenyl)-thiophen-2-yl]-1-methyl-3-piperidin-1-ylmethyl-pyrrolidin-2-one
CID 44565211
((3R,4S)-4-(4-chlorophenyl)-1-isopropylpyrrolidin-3-yl)(4-(1-((thiophen-2-ylmethylamino)methyl)cyclohexyl)piperazin-1-yl)methanone
CID 44442942
((3R,4S)-4-(4-chlorophenyl)-1-isopropylpyrrolidin-3-yl)(4-(1-((thiophen-3-ylmethylamino)methyl)cyclohexyl)piperazin-1-yl)methanone
CID 44442943
(3R,5S)-5-(2-chlorophenyl)-1-methyl-3-(piperidin-1-ylmethyl)pyrrolidin-2-one
CID 44565107
1-[2-(4-chlorophenyl)ethyl]-N-[(5-methylthiophen-2-yl)methyl]-6-oxopiperidine-3-carboxamide
CID 24791162
[4-[[5-(4-Chlorophenyl)thiophen-2-yl]methyl]piperazin-1-yl]-cyclobutylmethanone
CID 39992497
N-[(4-chlorophenyl)-thiophen-3-ylmethyl]-1-propylpiperidine-4-carboxamide
CID 46942702
N-(2-chlorobenzyl)-1-[(3-methylthiophen-2-yl)methyl]piperidine-4-carboxamide
CID 1343422
2-(2-chlorophenyl)-N-((1-(thiophen-3-ylmethyl)piperidin-4-yl)methyl)acetamide
CID 49669360
1-[(3R,3aR,7aS)-5-[(3-chlorophenyl)methyl]-3-thiophen-3-yl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]ethanone
CID 92550014
1-[(3R,3aR,7aS)-5-[(2-chlorophenyl)methyl]-3-thiophen-3-yl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]ethanone
CID 92550020
8-[(5-Methylthiophen-2-yl)methyl]-4-phenyl-1,8-diazaspiro[4.5]decan-2-one
CID 118742453

Frequently Asked Questions

What is the IUPAC name of (3R,5S)-5-[5-(2-chlorophenyl)-4-methylthiophen-2-yl]-1-methyl-3-(piperidin-1-ylmethyl)pyrrolidin-2-one?
The IUPAC name of (3R,5S)-5-[5-(2-chlorophenyl)-4-methylthiophen-2-yl]-1-methyl-3-(piperidin-1-ylmethyl)pyrrolidin-2-one (CID 44564586) is (3R,5S)-5-[5-(2-chlorophenyl)-4-methylthiophen-2-yl]-1-methyl-3-(piperidin-1-ylmethyl)pyrrolidin-2-one.
What is the SMILES notation for (3R,5S)-5-[5-(2-chlorophenyl)-4-methylthiophen-2-yl]-1-methyl-3-(piperidin-1-ylmethyl)pyrrolidin-2-one?
The canonical SMILES for (3R,5S)-5-[5-(2-chlorophenyl)-4-methylthiophen-2-yl]-1-methyl-3-(piperidin-1-ylmethyl)pyrrolidin-2-one is Cc1cc([C@@H]2C[C@H](CN3CCCCC3)C(=O)N2C)sc1-c1ccccc1Cl.
What is the InChIKey of (3R,5S)-5-[5-(2-chlorophenyl)-4-methylthiophen-2-yl]-1-methyl-3-(piperidin-1-ylmethyl)pyrrolidin-2-one?
The InChIKey is KBMKEQNMFXTFMO-APWZRJJASA-N. The full InChI is InChI=1S/C22H27ClN2OS/c1-15-12-20(27-21(15)17-8-4-5-9-18(17)23)19-13-16(22(26)24(19)2)14-25-10-6-3-7-11-25/h4-5,8-9,12,16,19H,3,6-7,10-11,13-14H2,1-2H3/t16-,19+/m1/s1.
What are the key properties of (3R,5S)-5-[5-(2-chlorophenyl)-4-methylthiophen-2-yl]-1-methyl-3-(piperidin-1-ylmethyl)pyrrolidin-2-one?
(3R,5S)-5-[5-(2-chlorophenyl)-4-methylthiophen-2-yl]-1-methyl-3-(piperidin-1-ylmethyl)pyrrolidin-2-one has a molecular weight of 402.99 g/mol, XLogP of 5.38, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S)-5-[5-(2-chlorophenyl)-4-methylthiophen-2-yl]-1-methyl-3-(piperidin-1-ylmethyl)pyrrolidin-2-one is sourced from PubChem (CID 44564586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).