1-[4-[[(3S)-3-(4-chloro-2-methylbenzoyl)piperidin-1-yl]methyl]thiophen-2-yl]ethanone

C20H22ClNO2S — CID 42564503

IUPAC1-[4-[[(3S)-3-(4-chloro-2-methylbenzoyl)piperidin-1-yl]methyl]thiophen-2-yl]ethanone
SMILESCC(=O)c1cc(CN2CCC[C@H](C(=O)c3ccc(Cl)cc3C)C2)cs1
InChIInChI=1S/C20H22ClNO2S/c1-13-8-17(21)5-6-18(13)20(24)16-4-3-7-22(11-16)10-15-9-19(14(2)23)25-12-15/h5-6,8-9,12,16H,3-4,7,10-11H2,1-2H3/t16-/m0/s1
InChIKeyAZSBLCCEONGFJG-INIZCTEOSA-N
MW375.92 g/mol
LogP5.01
Rot. Bonds5

About 1-[4-[[(3S)-3-(4-chloro-2-methylbenzoyl)piperidin-1-yl]methyl]thiophen-2-yl]ethanone

1-[4-[[(3S)-3-(4-chloro-2-methylbenzoyl)piperidin-1-yl]methyl]thiophen-2-yl]ethanone (PubChem CID 42564503) has the molecular formula C20H22ClNO2S and a molecular weight of 375.92 g/mol. Its IUPAC name is 1-[4-[[(3S)-3-(4-chloro-2-methylbenzoyl)piperidin-1-yl]methyl]thiophen-2-yl]ethanone.

Molecular Properties

Compound Name1-[4-[[(3S)-3-(4-chloro-2-methylbenzoyl)piperidin-1-yl]methyl]thiophen-2-yl]ethanone
PubChem CID42564503
Molecular FormulaC20H22ClNO2S
Molecular Weight375.92 g/mol
Exact Mass375.11
IUPAC Name1-[4-[[(3S)-3-(4-chloro-2-methylbenzoyl)piperidin-1-yl]methyl]thiophen-2-yl]ethanone
SMILESCC(=O)c1cc(CN2CCC[C@H](C(=O)c3ccc(Cl)cc3C)C2)cs1
InChIInChI=1S/C20H22ClNO2S/c1-13-8-17(21)5-6-18(13)20(24)16-4-3-7-22(11-16)10-15-9-19(14(2)23)25-12-15/h5-6,8-9,12,16H,3-4,7,10-11H2,1-2H3/t16-/m0/s1
InChIKeyAZSBLCCEONGFJG-INIZCTEOSA-N
XLogP5.01
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.92
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[4-[[(3S)-3-(4-chloro-2-methylbenzoyl)piperidin-1-yl]methyl]thiophen-2-yl]ethanone 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

N-[4-[[(3R)-3-(4-chloro-2-methylbenzoyl)piperidin-1-yl]methyl]phenyl]acetamide
CID 26407394
1-[4-[[(3R)-3-(4-methoxy-3,5-dimethylbenzoyl)piperidin-1-yl]methyl]thiophen-2-yl]ethanone
CID 42286949
(4-chloro-2-methylphenyl)-[(3S)-1-[[4-(2-hydroxyethoxy)phenyl]methyl]piperidin-3-yl]methanone
CID 25283002
1-[4-[[(3S)-3-(4-chloro-2-methylbenzoyl)piperidin-1-yl]methyl]phenyl]imidazolidin-2-one
CID 26395084
(4-chloro-2-methylphenyl)-[1-(1H-imidazol-2-ylmethyl)piperidin-3-yl]methanone
CID 45205723
1-[4-[[3-[3-(trifluoromethyl)benzoyl]piperidin-1-yl]methyl]thiophen-2-yl]ethanone
CID 45188337
(4-chloro-2-methylphenyl)-[(3R)-1-[(2-hydroxy-6-methoxyphenyl)methyl]piperidin-3-yl]methanone
CID 42344821
[1-(1,3-benzodioxol-4-ylmethyl)piperidin-3-yl]-(4-chloro-2-methylphenyl)methanone
CID 45169417
(3R)-1-[(4-chloro-2-methylphenyl)methyl]piperidine-3-carboxylic acid
CID 24904832
(4-chloro-2-methylphenyl)-[(3S)-1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-3-yl]methanone
CID 25395976
1-[4-[(3S)-3-(4-methoxy-2-methylbenzoyl)piperidine-1-carbonyl]thiophen-2-yl]ethanone
CID 42458351
[(3S)-1-[(3-chlorophenyl)methyl]piperidin-3-yl]-(2,5-difluorophenyl)methanone
CID 42346116

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[(3S)-3-(4-chloro-2-methylbenzoyl)piperidin-1-yl]methyl]thiophen-2-yl]ethanone?
The IUPAC name of 1-[4-[[(3S)-3-(4-chloro-2-methylbenzoyl)piperidin-1-yl]methyl]thiophen-2-yl]ethanone (CID 42564503) is 1-[4-[[(3S)-3-(4-chloro-2-methylbenzoyl)piperidin-1-yl]methyl]thiophen-2-yl]ethanone.
What is the SMILES notation for 1-[4-[[(3S)-3-(4-chloro-2-methylbenzoyl)piperidin-1-yl]methyl]thiophen-2-yl]ethanone?
The canonical SMILES for 1-[4-[[(3S)-3-(4-chloro-2-methylbenzoyl)piperidin-1-yl]methyl]thiophen-2-yl]ethanone is CC(=O)c1cc(CN2CCC[C@H](C(=O)c3ccc(Cl)cc3C)C2)cs1.
What is the InChIKey of 1-[4-[[(3S)-3-(4-chloro-2-methylbenzoyl)piperidin-1-yl]methyl]thiophen-2-yl]ethanone?
The InChIKey is AZSBLCCEONGFJG-INIZCTEOSA-N. The full InChI is InChI=1S/C20H22ClNO2S/c1-13-8-17(21)5-6-18(13)20(24)16-4-3-7-22(11-16)10-15-9-19(14(2)23)25-12-15/h5-6,8-9,12,16H,3-4,7,10-11H2,1-2H3/t16-/m0/s1.
What are the key properties of 1-[4-[[(3S)-3-(4-chloro-2-methylbenzoyl)piperidin-1-yl]methyl]thiophen-2-yl]ethanone?
1-[4-[[(3S)-3-(4-chloro-2-methylbenzoyl)piperidin-1-yl]methyl]thiophen-2-yl]ethanone has a molecular weight of 375.92 g/mol, XLogP of 5.01, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[(3S)-3-(4-chloro-2-methylbenzoyl)piperidin-1-yl]methyl]thiophen-2-yl]ethanone is sourced from PubChem (CID 42564503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).