(4-bromo-3-methylpiperidin-1-yl)-(3-chloro-4-methylthiophen-2-yl)methanone

C12H15BrClNOS — CID 103406247

IUPAC(4-bromo-3-methylpiperidin-1-yl)-(3-chloro-4-methylthiophen-2-yl)methanone
SMILESCc1csc(C(=O)N2CCC(Br)C(C)C2)c1Cl
InChIInChI=1S/C12H15BrClNOS/c1-7-5-15(4-3-9(7)13)12(16)11-10(14)8(2)6-17-11/h6-7,9H,3-5H2,1-2H3
InChIKeyPFUUGVUHGNZJIC-UHFFFAOYSA-N
MW336.68 g/mol
LogP3.96
Rot. Bonds1

About (4-bromo-3-methylpiperidin-1-yl)-(3-chloro-4-methylthiophen-2-yl)methanone

(4-bromo-3-methylpiperidin-1-yl)-(3-chloro-4-methylthiophen-2-yl)methanone (PubChem CID 103406247) has the molecular formula C12H15BrClNOS and a molecular weight of 336.68 g/mol. Its IUPAC name is (4-bromo-3-methylpiperidin-1-yl)-(3-chloro-4-methylthiophen-2-yl)methanone.

Molecular Properties

Compound Name(4-bromo-3-methylpiperidin-1-yl)-(3-chloro-4-methylthiophen-2-yl)methanone
PubChem CID103406247
Molecular FormulaC12H15BrClNOS
Molecular Weight336.68 g/mol
Exact Mass334.97
IUPAC Name(4-bromo-3-methylpiperidin-1-yl)-(3-chloro-4-methylthiophen-2-yl)methanone
SMILESCc1csc(C(=O)N2CCC(Br)C(C)C2)c1Cl
InChIInChI=1S/C12H15BrClNOS/c1-7-5-15(4-3-9(7)13)12(16)11-10(14)8(2)6-17-11/h6-7,9H,3-5H2,1-2H3
InChIKeyPFUUGVUHGNZJIC-UHFFFAOYSA-N
XLogP3.96
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.68
LogP ≤ 53.96
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

(3-amino-4-methylpyrrolidin-1-yl)-(3-chloro-4-methylthiophen-2-yl)methanone
CID 103576097
(4-aminopiperidin-1-yl)-(3-chloro-4-methylthiophen-2-yl)methanone
CID 103403494
(3-chloro-4-methylthiophen-2-yl)-[3-(hydroxymethyl)azetidin-1-yl]methanone
CID 103403204
[4-(1-chloroethyl)piperidin-1-yl]-(3-chloro-4-methylthiophen-2-yl)methanone
CID 106838953
[(3S)-1-(3-chloro-4-methylthiophene-2-carbonyl)pyrrolidin-3-yl] N,N-dimethylcarbamate
CID 164631279
(3-chloro-4-methylthiophen-2-yl)-[2-(hydroxymethyl)morpholin-4-yl]methanone
CID 103403243
(4-bromo-3-methylpiperidin-1-yl)-(2,3-dichlorophenyl)methanone
CID 114683388
(3-chloro-4-methylthiophen-2-yl)-(1,4-diazepan-1-yl)methanone
CID 103399757
(4-bromo-3-methylpiperidin-1-yl)-(3,5-dihydroxyphenyl)methanone
CID 107706197
(2-bromo-4-chlorophenyl)-(4-bromo-3-methylpiperidin-1-yl)methanone
CID 107994318
(4-bromo-3-methylpiperidin-1-yl)-(3-fluoro-4-methylphenyl)methanone
CID 114683526
(3-chloro-4-methylthiophen-2-yl)-(3-ethyl-3-hydroxyazetidin-1-yl)methanone
CID 103403190

Frequently Asked Questions

What is the IUPAC name of (4-bromo-3-methylpiperidin-1-yl)-(3-chloro-4-methylthiophen-2-yl)methanone?
The IUPAC name of (4-bromo-3-methylpiperidin-1-yl)-(3-chloro-4-methylthiophen-2-yl)methanone (CID 103406247) is (4-bromo-3-methylpiperidin-1-yl)-(3-chloro-4-methylthiophen-2-yl)methanone.
What is the SMILES notation for (4-bromo-3-methylpiperidin-1-yl)-(3-chloro-4-methylthiophen-2-yl)methanone?
The canonical SMILES for (4-bromo-3-methylpiperidin-1-yl)-(3-chloro-4-methylthiophen-2-yl)methanone is Cc1csc(C(=O)N2CCC(Br)C(C)C2)c1Cl.
What is the InChIKey of (4-bromo-3-methylpiperidin-1-yl)-(3-chloro-4-methylthiophen-2-yl)methanone?
The InChIKey is PFUUGVUHGNZJIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrClNOS/c1-7-5-15(4-3-9(7)13)12(16)11-10(14)8(2)6-17-11/h6-7,9H,3-5H2,1-2H3.
What are the key properties of (4-bromo-3-methylpiperidin-1-yl)-(3-chloro-4-methylthiophen-2-yl)methanone?
(4-bromo-3-methylpiperidin-1-yl)-(3-chloro-4-methylthiophen-2-yl)methanone has a molecular weight of 336.68 g/mol, XLogP of 3.96, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromo-3-methylpiperidin-1-yl)-(3-chloro-4-methylthiophen-2-yl)methanone is sourced from PubChem (CID 103406247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).