[2-(2-chloroethyl)piperidin-1-yl]-(4-methylthiophen-3-yl)methanone

C13H18ClNOS — CID 79808164

IUPAC[2-(2-chloroethyl)piperidin-1-yl]-(4-methylthiophen-3-yl)methanone
SMILESCc1cscc1C(=O)N1CCCCC1CCCl
InChIInChI=1S/C13H18ClNOS/c1-10-8-17-9-12(10)13(16)15-7-3-2-4-11(15)5-6-14/h8-9,11H,2-7H2,1H3
InChIKeyBHNGQJGMFKFTJX-UHFFFAOYSA-N
MW271.81 g/mol
LogP3.68
Rot. Bonds3

About [2-(2-chloroethyl)piperidin-1-yl]-(4-methylthiophen-3-yl)methanone

[2-(2-chloroethyl)piperidin-1-yl]-(4-methylthiophen-3-yl)methanone (PubChem CID 79808164) has the molecular formula C13H18ClNOS and a molecular weight of 271.81 g/mol. Its IUPAC name is [2-(2-chloroethyl)piperidin-1-yl]-(4-methylthiophen-3-yl)methanone.

Molecular Properties

Compound Name[2-(2-chloroethyl)piperidin-1-yl]-(4-methylthiophen-3-yl)methanone
PubChem CID79808164
Molecular FormulaC13H18ClNOS
Molecular Weight271.81 g/mol
Exact Mass271.08
IUPAC Name[2-(2-chloroethyl)piperidin-1-yl]-(4-methylthiophen-3-yl)methanone
SMILESCc1cscc1C(=O)N1CCCCC1CCCl
InChIInChI=1S/C13H18ClNOS/c1-10-8-17-9-12(10)13(16)15-7-3-2-4-11(15)5-6-14/h8-9,11H,2-7H2,1H3
InChIKeyBHNGQJGMFKFTJX-UHFFFAOYSA-N
XLogP3.68
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.81
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze [2-(2-chloroethyl)piperidin-1-yl]-(4-methylthiophen-3-yl)methanone 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

[2-(hydroxymethyl)piperidin-1-yl]-(4-methylthiophen-3-yl)methanone
CID 79807562
[2-(methylaminomethyl)piperidin-1-yl]-(4-methylthiophen-3-yl)methanone
CID 79808516
2-[1-(4-methylthiophene-3-carbonyl)pyrrolidin-2-yl]acetic acid
CID 79802677
[2-(2-chloroethyl)piperidin-1-yl]-(2-chlorophenyl)methanone
CID 63394055
[2-(2-chloroethyl)piperidin-1-yl]-(2-hydroxy-5-methylphenyl)methanone
CID 55188177
[2-(2-chloroethyl)piperidin-1-yl]-(2,5-dibromothiophen-3-yl)methanone
CID 114021795
[2-(2-chloroethyl)piperidin-1-yl]-(2-fluoro-5-methylphenyl)methanone
CID 55186852
[(2S)-2-[(1S)-1-aminoethyl]piperidin-1-yl]-(4-methylthiophen-3-yl)methanone
CID 124516853
[2-(2-chloroethyl)piperidin-1-yl]-(2-methylsulfanylphenyl)methanone
CID 79205658
[2-(2-chloroethyl)piperidin-1-yl]-(4-fluoro-3-methylphenyl)methanone
CID 63393830
[2-(2-chloroethyl)piperidin-1-yl]-(2-chloro-5-methylsulfanylphenyl)methanone
CID 63393444
[2-(2-chloroethyl)piperidin-1-yl]-(4-methoxythiophen-2-yl)methanone
CID 81129656

Frequently Asked Questions

What is the IUPAC name of [2-(2-chloroethyl)piperidin-1-yl]-(4-methylthiophen-3-yl)methanone?
The IUPAC name of [2-(2-chloroethyl)piperidin-1-yl]-(4-methylthiophen-3-yl)methanone (CID 79808164) is [2-(2-chloroethyl)piperidin-1-yl]-(4-methylthiophen-3-yl)methanone.
What is the SMILES notation for [2-(2-chloroethyl)piperidin-1-yl]-(4-methylthiophen-3-yl)methanone?
The canonical SMILES for [2-(2-chloroethyl)piperidin-1-yl]-(4-methylthiophen-3-yl)methanone is Cc1cscc1C(=O)N1CCCCC1CCCl.
What is the InChIKey of [2-(2-chloroethyl)piperidin-1-yl]-(4-methylthiophen-3-yl)methanone?
The InChIKey is BHNGQJGMFKFTJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNOS/c1-10-8-17-9-12(10)13(16)15-7-3-2-4-11(15)5-6-14/h8-9,11H,2-7H2,1H3.
What are the key properties of [2-(2-chloroethyl)piperidin-1-yl]-(4-methylthiophen-3-yl)methanone?
[2-(2-chloroethyl)piperidin-1-yl]-(4-methylthiophen-3-yl)methanone has a molecular weight of 271.81 g/mol, XLogP of 3.68, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-chloroethyl)piperidin-1-yl]-(4-methylthiophen-3-yl)methanone is sourced from PubChem (CID 79808164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).