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

C13H18ClNO2S — CID 81129656

IUPAC[2-(2-chloroethyl)piperidin-1-yl]-(4-methoxythiophen-2-yl)methanone
SMILESCOc1csc(C(=O)N2CCCCC2CCCl)c1
InChIInChI=1S/C13H18ClNO2S/c1-17-11-8-12(18-9-11)13(16)15-7-3-2-4-10(15)5-6-14/h8-10H,2-7H2,1H3
InChIKeyRIQIFVIXZOZLCD-UHFFFAOYSA-N
MW287.81 g/mol
LogP3.38
Rot. Bonds4

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

[2-(2-chloroethyl)piperidin-1-yl]-(4-methoxythiophen-2-yl)methanone (PubChem CID 81129656) has the molecular formula C13H18ClNO2S and a molecular weight of 287.81 g/mol. Its IUPAC name is [2-(2-chloroethyl)piperidin-1-yl]-(4-methoxythiophen-2-yl)methanone.

Molecular Properties

Compound Name[2-(2-chloroethyl)piperidin-1-yl]-(4-methoxythiophen-2-yl)methanone
PubChem CID81129656
Molecular FormulaC13H18ClNO2S
Molecular Weight287.81 g/mol
Exact Mass287.07
IUPAC Name[2-(2-chloroethyl)piperidin-1-yl]-(4-methoxythiophen-2-yl)methanone
SMILESCOc1csc(C(=O)N2CCCCC2CCCl)c1
InChIInChI=1S/C13H18ClNO2S/c1-17-11-8-12(18-9-11)13(16)15-7-3-2-4-10(15)5-6-14/h8-10H,2-7H2,1H3
InChIKeyRIQIFVIXZOZLCD-UHFFFAOYSA-N
XLogP3.38
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.81
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-(4-methoxythiophen-2-yl)methanone
CID 81122202
ethyl 1-(4-methoxythiophene-2-carbonyl)piperidine-2-carboxylate
CID 79461401
[2-(2-chloroethyl)piperidin-1-yl]-(3,4-dimethoxyphenyl)methanone
CID 63393532
(4-methoxythiophen-2-yl)-(2-pyrrolidin-2-ylpiperidin-1-yl)methanone
CID 81118490
[2-(2-chloroethyl)pyrrolidin-1-yl]-(2-hydroxy-5-methoxyphenyl)methanone
CID 112748279
(4-methoxythiophen-2-yl)-piperidin-1-ylmethanone
CID 79459949
[2-(2-chloroethyl)piperidin-1-yl]-(4-methylthiophen-3-yl)methanone
CID 79808164
[2-(2-chloroethyl)piperidin-1-yl]-(2,5-dibromothiophen-3-yl)methanone
CID 114021795
[2-(2-chloroethyl)piperidin-1-yl]-(3,4,5-trifluorophenyl)methanone
CID 63393828
[2-(2-chloroethyl)piperidin-1-yl]-(3-methylphenyl)methanone
CID 55187614
[2-(2-chloroethyl)piperidin-1-yl]-(2-chlorophenyl)methanone
CID 63394055
[2-(2-chloroethyl)piperidin-1-yl]-(2-hydroxy-5-methylphenyl)methanone
CID 55188177

Frequently Asked Questions

What is the IUPAC name of [2-(2-chloroethyl)piperidin-1-yl]-(4-methoxythiophen-2-yl)methanone?
The IUPAC name of [2-(2-chloroethyl)piperidin-1-yl]-(4-methoxythiophen-2-yl)methanone (CID 81129656) is [2-(2-chloroethyl)piperidin-1-yl]-(4-methoxythiophen-2-yl)methanone.
What is the SMILES notation for [2-(2-chloroethyl)piperidin-1-yl]-(4-methoxythiophen-2-yl)methanone?
The canonical SMILES for [2-(2-chloroethyl)piperidin-1-yl]-(4-methoxythiophen-2-yl)methanone is COc1csc(C(=O)N2CCCCC2CCCl)c1.
What is the InChIKey of [2-(2-chloroethyl)piperidin-1-yl]-(4-methoxythiophen-2-yl)methanone?
The InChIKey is RIQIFVIXZOZLCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNO2S/c1-17-11-8-12(18-9-11)13(16)15-7-3-2-4-10(15)5-6-14/h8-10H,2-7H2,1H3.
What are the key properties of [2-(2-chloroethyl)piperidin-1-yl]-(4-methoxythiophen-2-yl)methanone?
[2-(2-chloroethyl)piperidin-1-yl]-(4-methoxythiophen-2-yl)methanone has a molecular weight of 287.81 g/mol, XLogP of 3.38, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-chloroethyl)piperidin-1-yl]-(4-methoxythiophen-2-yl)methanone is sourced from PubChem (CID 81129656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).