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

C13H17Cl2NOS — CID 106838953

IUPAC[4-(1-chloroethyl)piperidin-1-yl]-(3-chloro-4-methylthiophen-2-yl)methanone
SMILESCc1csc(C(=O)N2CCC(C(C)Cl)CC2)c1Cl
InChIInChI=1S/C13H17Cl2NOS/c1-8-7-18-12(11(8)15)13(17)16-5-3-10(4-6-16)9(2)14/h7,9-10H,3-6H2,1-2H3
InChIKeyGVTHALNOZSAOMX-UHFFFAOYSA-N
MW306.26 g/mol
LogP4.19
Rot. Bonds2

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

[4-(1-chloroethyl)piperidin-1-yl]-(3-chloro-4-methylthiophen-2-yl)methanone (PubChem CID 106838953) has the molecular formula C13H17Cl2NOS and a molecular weight of 306.26 g/mol. Its IUPAC name is [4-(1-chloroethyl)piperidin-1-yl]-(3-chloro-4-methylthiophen-2-yl)methanone.

Molecular Properties

Compound Name[4-(1-chloroethyl)piperidin-1-yl]-(3-chloro-4-methylthiophen-2-yl)methanone
PubChem CID106838953
Molecular FormulaC13H17Cl2NOS
Molecular Weight306.26 g/mol
Exact Mass305.04
IUPAC Name[4-(1-chloroethyl)piperidin-1-yl]-(3-chloro-4-methylthiophen-2-yl)methanone
SMILESCc1csc(C(=O)N2CCC(C(C)Cl)CC2)c1Cl
InChIInChI=1S/C13H17Cl2NOS/c1-8-7-18-12(11(8)15)13(17)16-5-3-10(4-6-16)9(2)14/h7,9-10H,3-6H2,1-2H3
InChIKeyGVTHALNOZSAOMX-UHFFFAOYSA-N
XLogP4.19
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.26
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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

(4-aminopiperidin-1-yl)-(3-chloro-4-methylthiophen-2-yl)methanone
CID 103403494
(4-bromo-3-methylpiperidin-1-yl)-(3-chloro-4-methylthiophen-2-yl)methanone
CID 103406247
(3-bromothiophen-2-yl)-[4-(1-chloroethyl)piperidin-1-yl]methanone
CID 106839081
[4-(1-chloroethyl)piperidin-1-yl]-(2,4-dimethyl-1,3-thiazol-5-yl)methanone
CID 114033541
(3-chloro-4-methylthiophen-2-yl)-(1,4-diazepan-1-yl)methanone
CID 103399757
(3-chloro-4-methylthiophen-2-yl)-(3-ethyl-3-hydroxyazetidin-1-yl)methanone
CID 103403190
(3-chloro-4-methylthiophen-2-yl)-[3-(hydroxymethyl)azetidin-1-yl]methanone
CID 103403204
[(3S)-1-(3-chloro-4-methylthiophene-2-carbonyl)pyrrolidin-3-yl] N,N-dimethylcarbamate
CID 164631279
(3-amino-4-methylpyrrolidin-1-yl)-(3-chloro-4-methylthiophen-2-yl)methanone
CID 103576097
[4-(1-chloroethyl)piperidin-1-yl]-(2,5-dichlorothiophen-3-yl)methanone
CID 107966408
[4-(1-chloroethyl)piperidin-1-yl]-(2,4-dimethylphenyl)methanone
CID 106838914
[4-(1-chloroethyl)piperidin-1-yl]-(4-hydroxy-2-methylphenyl)methanone
CID 107673269

Frequently Asked Questions

What is the IUPAC name of [4-(1-chloroethyl)piperidin-1-yl]-(3-chloro-4-methylthiophen-2-yl)methanone?
The IUPAC name of [4-(1-chloroethyl)piperidin-1-yl]-(3-chloro-4-methylthiophen-2-yl)methanone (CID 106838953) is [4-(1-chloroethyl)piperidin-1-yl]-(3-chloro-4-methylthiophen-2-yl)methanone.
What is the SMILES notation for [4-(1-chloroethyl)piperidin-1-yl]-(3-chloro-4-methylthiophen-2-yl)methanone?
The canonical SMILES for [4-(1-chloroethyl)piperidin-1-yl]-(3-chloro-4-methylthiophen-2-yl)methanone is Cc1csc(C(=O)N2CCC(C(C)Cl)CC2)c1Cl.
What is the InChIKey of [4-(1-chloroethyl)piperidin-1-yl]-(3-chloro-4-methylthiophen-2-yl)methanone?
The InChIKey is GVTHALNOZSAOMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17Cl2NOS/c1-8-7-18-12(11(8)15)13(17)16-5-3-10(4-6-16)9(2)14/h7,9-10H,3-6H2,1-2H3.
What are the key properties of [4-(1-chloroethyl)piperidin-1-yl]-(3-chloro-4-methylthiophen-2-yl)methanone?
[4-(1-chloroethyl)piperidin-1-yl]-(3-chloro-4-methylthiophen-2-yl)methanone has a molecular weight of 306.26 g/mol, XLogP of 4.19, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1-chloroethyl)piperidin-1-yl]-(3-chloro-4-methylthiophen-2-yl)methanone is sourced from PubChem (CID 106838953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).