[4-(1-chloroethyl)piperidin-1-yl]-(2,5-dichlorothiophen-3-yl)methanone

C12H14Cl3NOS — CID 107966408

IUPAC[4-(1-chloroethyl)piperidin-1-yl]-(2,5-dichlorothiophen-3-yl)methanone
SMILESCC(Cl)C1CCN(C(=O)c2cc(Cl)sc2Cl)CC1
InChIInChI=1S/C12H14Cl3NOS/c1-7(13)8-2-4-16(5-3-8)12(17)9-6-10(14)18-11(9)15/h6-8H,2-5H2,1H3
InChIKeyHNTXUVDIDVMFDK-UHFFFAOYSA-N
MW326.68 g/mol
LogP4.53
Rot. Bonds2

About [4-(1-chloroethyl)piperidin-1-yl]-(2,5-dichlorothiophen-3-yl)methanone

[4-(1-chloroethyl)piperidin-1-yl]-(2,5-dichlorothiophen-3-yl)methanone (PubChem CID 107966408) has the molecular formula C12H14Cl3NOS and a molecular weight of 326.68 g/mol. Its IUPAC name is [4-(1-chloroethyl)piperidin-1-yl]-(2,5-dichlorothiophen-3-yl)methanone.

Molecular Properties

Compound Name[4-(1-chloroethyl)piperidin-1-yl]-(2,5-dichlorothiophen-3-yl)methanone
PubChem CID107966408
Molecular FormulaC12H14Cl3NOS
Molecular Weight326.68 g/mol
Exact Mass324.99
IUPAC Name[4-(1-chloroethyl)piperidin-1-yl]-(2,5-dichlorothiophen-3-yl)methanone
SMILESCC(Cl)C1CCN(C(=O)c2cc(Cl)sc2Cl)CC1
InChIInChI=1S/C12H14Cl3NOS/c1-7(13)8-2-4-16(5-3-8)12(17)9-6-10(14)18-11(9)15/h6-8H,2-5H2,1H3
InChIKeyHNTXUVDIDVMFDK-UHFFFAOYSA-N
XLogP4.53
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.68
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[4-(1-bromoethyl)piperidin-1-yl]-(2,5-dichlorothiophen-3-yl)methanone
CID 107966411
[(3R)-3-aminopyrrolidin-1-yl]-(2,5-dichlorothiophen-3-yl)methanone
CID 103805040
(3-aminopyrrolidin-1-yl)-(2,5-dichlorothiophen-3-yl)methanone;hydrochloride
CID 119482772
(2,5-dichlorothiophen-3-yl)-piperazin-1-ylmethanone
CID 103629624
(4-amino-3-methylpiperidin-1-yl)-(2,5-dichlorothiophen-3-yl)methanone
CID 103807093
[4-(1-chloroethyl)piperidin-1-yl]-(2,4-dimethylphenyl)methanone
CID 106838914
[4-(1-chloroethyl)piperidin-1-yl]-(3,6-dimethylpyridazin-4-yl)methanone
CID 106838983
[4-(1-chloroethyl)piperidin-1-yl]-(4-hydroxy-2-methylphenyl)methanone
CID 107673269
(2,5-dichlorothiophen-3-yl)-(4-hydroxyiminopiperidin-1-yl)methanone
CID 107962407
(3-bromo-2-chlorophenyl)-[4-(1-chloroethyl)piperidin-1-yl]methanone
CID 106838783
4-(2,5-dichlorothiophene-3-carbonyl)piperazine-1-sulfonamide
CID 95979713
(2,5-dichlorothiophen-3-yl)-(3-methylpiperazin-1-yl)methanone
CID 103806964

Frequently Asked Questions

What is the IUPAC name of [4-(1-chloroethyl)piperidin-1-yl]-(2,5-dichlorothiophen-3-yl)methanone?
The IUPAC name of [4-(1-chloroethyl)piperidin-1-yl]-(2,5-dichlorothiophen-3-yl)methanone (CID 107966408) is [4-(1-chloroethyl)piperidin-1-yl]-(2,5-dichlorothiophen-3-yl)methanone.
What is the SMILES notation for [4-(1-chloroethyl)piperidin-1-yl]-(2,5-dichlorothiophen-3-yl)methanone?
The canonical SMILES for [4-(1-chloroethyl)piperidin-1-yl]-(2,5-dichlorothiophen-3-yl)methanone is CC(Cl)C1CCN(C(=O)c2cc(Cl)sc2Cl)CC1.
What is the InChIKey of [4-(1-chloroethyl)piperidin-1-yl]-(2,5-dichlorothiophen-3-yl)methanone?
The InChIKey is HNTXUVDIDVMFDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14Cl3NOS/c1-7(13)8-2-4-16(5-3-8)12(17)9-6-10(14)18-11(9)15/h6-8H,2-5H2,1H3.
What are the key properties of [4-(1-chloroethyl)piperidin-1-yl]-(2,5-dichlorothiophen-3-yl)methanone?
[4-(1-chloroethyl)piperidin-1-yl]-(2,5-dichlorothiophen-3-yl)methanone has a molecular weight of 326.68 g/mol, XLogP of 4.53, 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]-(2,5-dichlorothiophen-3-yl)methanone is sourced from PubChem (CID 107966408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).