[4-(chloromethyl)piperidin-1-yl]-(3-methoxythiophen-2-yl)methanone

C12H16ClNO2S — CID 81129658

IUPAC[4-(chloromethyl)piperidin-1-yl]-(3-methoxythiophen-2-yl)methanone
SMILESCOc1ccsc1C(=O)N1CCC(CCl)CC1
InChIInChI=1S/C12H16ClNO2S/c1-16-10-4-7-17-11(10)12(15)14-5-2-9(8-13)3-6-14/h4,7,9H,2-3,5-6,8H2,1H3
InChIKeyAXPPWLMDFAJBJJ-UHFFFAOYSA-N
MW273.78 g/mol
LogP2.85
Rot. Bonds3

About [4-(chloromethyl)piperidin-1-yl]-(3-methoxythiophen-2-yl)methanone

[4-(chloromethyl)piperidin-1-yl]-(3-methoxythiophen-2-yl)methanone (PubChem CID 81129658) has the molecular formula C12H16ClNO2S and a molecular weight of 273.78 g/mol. Its IUPAC name is [4-(chloromethyl)piperidin-1-yl]-(3-methoxythiophen-2-yl)methanone.

Molecular Properties

Compound Name[4-(chloromethyl)piperidin-1-yl]-(3-methoxythiophen-2-yl)methanone
PubChem CID81129658
Molecular FormulaC12H16ClNO2S
Molecular Weight273.78 g/mol
Exact Mass273.06
IUPAC Name[4-(chloromethyl)piperidin-1-yl]-(3-methoxythiophen-2-yl)methanone
SMILESCOc1ccsc1C(=O)N1CCC(CCl)CC1
InChIInChI=1S/C12H16ClNO2S/c1-16-10-4-7-17-11(10)12(15)14-5-2-9(8-13)3-6-14/h4,7,9H,2-3,5-6,8H2,1H3
InChIKeyAXPPWLMDFAJBJJ-UHFFFAOYSA-N
XLogP2.85
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.78
LogP ≤ 52.85
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

[4-(aminomethyl)piperidin-1-yl]-(3-methoxythiophen-2-yl)methanone
CID 81122977
[3-(aminomethyl)pyrrolidin-1-yl]-(3-methoxythiophen-2-yl)methanone;hydrochloride
CID 119484103
(3-methoxythiophen-2-yl)-[(3S)-3-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 124596275
1-(3-methoxythiophene-2-carbonyl)piperidine-4-carbonitrile
CID 78945788
methyl 1-(3-methoxythiophene-2-carbonyl)pyrrolidine-3-carboxylate
CID 78945614
[3-(2-bromoethyl)piperidin-1-yl]-(3-methoxythiophen-2-yl)methanone
CID 81129209
[3-(chloromethyl)pyrrolidin-1-yl]-(3-chlorothiophen-2-yl)methanone
CID 80641541
[4-(chloromethyl)piperidin-1-yl]-(3-methoxy-4-pyridinyl)methanone
CID 105064486
2-[4-(3-methoxythiophene-2-carbonyl)piperazin-1-yl]ethanethioamide
CID 81122141
[3-(difluoromethoxy)thiophen-2-yl]-[4-(methylaminomethyl)piperidin-1-yl]methanone
CID 119547026
(3-chloro-8-azabicyclo[3.2.1]octan-8-yl)-(3-methoxythiophen-2-yl)methanone
CID 81129558
2-[4-(3-methoxythiophene-2-carbonyl)piperazin-1-yl]propanoic acid
CID 81127305

Frequently Asked Questions

What is the IUPAC name of [4-(chloromethyl)piperidin-1-yl]-(3-methoxythiophen-2-yl)methanone?
The IUPAC name of [4-(chloromethyl)piperidin-1-yl]-(3-methoxythiophen-2-yl)methanone (CID 81129658) is [4-(chloromethyl)piperidin-1-yl]-(3-methoxythiophen-2-yl)methanone.
What is the SMILES notation for [4-(chloromethyl)piperidin-1-yl]-(3-methoxythiophen-2-yl)methanone?
The canonical SMILES for [4-(chloromethyl)piperidin-1-yl]-(3-methoxythiophen-2-yl)methanone is COc1ccsc1C(=O)N1CCC(CCl)CC1.
What is the InChIKey of [4-(chloromethyl)piperidin-1-yl]-(3-methoxythiophen-2-yl)methanone?
The InChIKey is AXPPWLMDFAJBJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClNO2S/c1-16-10-4-7-17-11(10)12(15)14-5-2-9(8-13)3-6-14/h4,7,9H,2-3,5-6,8H2,1H3.
What are the key properties of [4-(chloromethyl)piperidin-1-yl]-(3-methoxythiophen-2-yl)methanone?
[4-(chloromethyl)piperidin-1-yl]-(3-methoxythiophen-2-yl)methanone has a molecular weight of 273.78 g/mol, XLogP of 2.85, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(chloromethyl)piperidin-1-yl]-(3-methoxythiophen-2-yl)methanone is sourced from PubChem (CID 81129658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).