(5-bromo-4-methylthiophen-2-yl)-[3-(chloromethyl)piperidin-1-yl]methanone

C12H15BrClNOS — CID 79996780

IUPAC(5-bromo-4-methylthiophen-2-yl)-[3-(chloromethyl)piperidin-1-yl]methanone
SMILESCc1cc(C(=O)N2CCCC(CCl)C2)sc1Br
InChIInChI=1S/C12H15BrClNOS/c1-8-5-10(17-11(8)13)12(16)15-4-2-3-9(6-14)7-15/h5,9H,2-4,6-7H2,1H3
InChIKeyFNUPRTOJFBDDTQ-UHFFFAOYSA-N
MW336.68 g/mol
LogP3.91
Rot. Bonds2

About (5-bromo-4-methylthiophen-2-yl)-[3-(chloromethyl)piperidin-1-yl]methanone

(5-bromo-4-methylthiophen-2-yl)-[3-(chloromethyl)piperidin-1-yl]methanone (PubChem CID 79996780) has the molecular formula C12H15BrClNOS and a molecular weight of 336.68 g/mol. Its IUPAC name is (5-bromo-4-methylthiophen-2-yl)-[3-(chloromethyl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name(5-bromo-4-methylthiophen-2-yl)-[3-(chloromethyl)piperidin-1-yl]methanone
PubChem CID79996780
Molecular FormulaC12H15BrClNOS
Molecular Weight336.68 g/mol
Exact Mass334.97
IUPAC Name(5-bromo-4-methylthiophen-2-yl)-[3-(chloromethyl)piperidin-1-yl]methanone
SMILESCc1cc(C(=O)N2CCCC(CCl)C2)sc1Br
InChIInChI=1S/C12H15BrClNOS/c1-8-5-10(17-11(8)13)12(16)15-4-2-3-9(6-14)7-15/h5,9H,2-4,6-7H2,1H3
InChIKeyFNUPRTOJFBDDTQ-UHFFFAOYSA-N
XLogP3.91
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.68
LogP ≤ 53.91
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

N-[1-(5-bromo-4-methylthiophene-2-carbonyl)piperidin-3-yl]acetamide
CID 79926806
(5-bromo-2-methylphenyl)-[3-(chloromethyl)piperidin-1-yl]methanone
CID 65309746
(5-bromo-4-methylthiophen-2-yl)-(4-tert-butylazepan-1-yl)methanone
CID 79987284
(2-bromo-5-methylphenyl)-[3-(chloromethyl)piperidin-1-yl]methanone
CID 81117928
[3-(2-aminoethyl)piperidin-1-yl]-(4,5-dimethylthiophen-2-yl)methanone
CID 65238887
(2-bromo-3-methylphenyl)-[3-(chloromethyl)piperidin-1-yl]methanone
CID 107983905
[4-(2-aminoethyl)piperidin-1-yl]-(5-bromo-4-methylthiophen-2-yl)methanone
CID 79997411
(5-bromo-4-methylthiophen-2-yl)-(4-ethyl-3-methylpiperazin-1-yl)methanone
CID 79987355
1-[4-(5-bromo-4-methylthiophene-2-carbonyl)piperazin-1-yl]ethanone
CID 79954864
(5-bromo-4-methylthiophen-2-yl)-[4-(diethylamino)piperidin-1-yl]methanone
CID 79964467
2-[[1-(4,5-dibromothiophene-2-carbonyl)piperidin-3-yl]methylamino]acetic acid
CID 106813685
(3-bromophenyl)-[3-(chloromethyl)piperidin-1-yl]methanone
CID 55187606

Frequently Asked Questions

What is the IUPAC name of (5-bromo-4-methylthiophen-2-yl)-[3-(chloromethyl)piperidin-1-yl]methanone?
The IUPAC name of (5-bromo-4-methylthiophen-2-yl)-[3-(chloromethyl)piperidin-1-yl]methanone (CID 79996780) is (5-bromo-4-methylthiophen-2-yl)-[3-(chloromethyl)piperidin-1-yl]methanone.
What is the SMILES notation for (5-bromo-4-methylthiophen-2-yl)-[3-(chloromethyl)piperidin-1-yl]methanone?
The canonical SMILES for (5-bromo-4-methylthiophen-2-yl)-[3-(chloromethyl)piperidin-1-yl]methanone is Cc1cc(C(=O)N2CCCC(CCl)C2)sc1Br.
What is the InChIKey of (5-bromo-4-methylthiophen-2-yl)-[3-(chloromethyl)piperidin-1-yl]methanone?
The InChIKey is FNUPRTOJFBDDTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrClNOS/c1-8-5-10(17-11(8)13)12(16)15-4-2-3-9(6-14)7-15/h5,9H,2-4,6-7H2,1H3.
What are the key properties of (5-bromo-4-methylthiophen-2-yl)-[3-(chloromethyl)piperidin-1-yl]methanone?
(5-bromo-4-methylthiophen-2-yl)-[3-(chloromethyl)piperidin-1-yl]methanone has a molecular weight of 336.68 g/mol, XLogP of 3.91, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5-bromo-4-methylthiophen-2-yl)-[3-(chloromethyl)piperidin-1-yl]methanone is sourced from PubChem (CID 79996780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).