2-(4-bromo-2,5-dimethylphenyl)sulfanyl-1-[3-(1,3-thiazol-2-yl)piperidin-1-yl]ethanone

C18H21BrN2OS2 — CID 56533047

IUPAC2-(4-bromo-2,5-dimethylphenyl)sulfanyl-1-[3-(1,3-thiazol-2-yl)piperidin-1-yl]ethanone
SMILESCc1cc(SCC(=O)N2CCCC(c3nccs3)C2)c(C)cc1Br
InChIInChI=1S/C18H21BrN2OS2/c1-12-9-16(13(2)8-15(12)19)24-11-17(22)21-6-3-4-14(10-21)18-20-5-7-23-18/h5,7-9,14H,3-4,6,10-11H2,1-2H3
InChIKeyLMXGFJMJFXLQJE-UHFFFAOYSA-N
MW425.42 g/mol
LogP5.02
Rot. Bonds4

About 2-(4-bromo-2,5-dimethylphenyl)sulfanyl-1-[3-(1,3-thiazol-2-yl)piperidin-1-yl]ethanone

2-(4-bromo-2,5-dimethylphenyl)sulfanyl-1-[3-(1,3-thiazol-2-yl)piperidin-1-yl]ethanone (PubChem CID 56533047) has the molecular formula C18H21BrN2OS2 and a molecular weight of 425.42 g/mol. Its IUPAC name is 2-(4-bromo-2,5-dimethylphenyl)sulfanyl-1-[3-(1,3-thiazol-2-yl)piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(4-bromo-2,5-dimethylphenyl)sulfanyl-1-[3-(1,3-thiazol-2-yl)piperidin-1-yl]ethanone
PubChem CID56533047
Molecular FormulaC18H21BrN2OS2
Molecular Weight425.42 g/mol
Exact Mass424.03
IUPAC Name2-(4-bromo-2,5-dimethylphenyl)sulfanyl-1-[3-(1,3-thiazol-2-yl)piperidin-1-yl]ethanone
SMILESCc1cc(SCC(=O)N2CCCC(c3nccs3)C2)c(C)cc1Br
InChIInChI=1S/C18H21BrN2OS2/c1-12-9-16(13(2)8-15(12)19)24-11-17(22)21-6-3-4-14(10-21)18-20-5-7-23-18/h5,7-9,14H,3-4,6,10-11H2,1-2H3
InChIKeyLMXGFJMJFXLQJE-UHFFFAOYSA-N
XLogP5.02
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.42
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-(4-bromo-2,5-dimethylphenyl)sulfanyl-1-[3-(1,3-thiazol-2-yl)piperidin-1-yl]ethanone with MolForge

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Related Compounds

1-[2-(4-bromo-2,5-dimethylphenyl)sulfanylacetyl]piperidine-3-carboxamide
CID 78784822
2-amino-1-[3-(1,3-thiazol-2-yl)piperidin-1-yl]ethanone;dihydrochloride
CID 119873436
2-[[4-(3,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[3-(1,3-thiazol-2-yl)piperidin-1-yl]ethanone
CID 56579289
3-(3-bromo-4-methoxyphenyl)-1-[3-(1,3-thiazol-2-yl)piperidin-1-yl]propan-1-one
CID 56532952
1-(4-aminopiperidin-1-yl)-2-(4-bromo-2,5-dimethylphenyl)sulfanylethanone
CID 119373841
(3-methylthiophen-2-yl)-[3-(1,3-thiazol-2-yl)piperidin-1-yl]methanone
CID 127247570
2-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(3R)-3-(1,3-thiazol-2-yl)piperidin-1-yl]ethanone
CID 124606468
(2R)-2-amino-1-[3-(1,3-thiazol-2-yl)piperidin-1-yl]propan-1-one;dihydrochloride
CID 119873434
1-[2-oxo-2-[(3R)-3-(1,3-thiazol-2-yl)piperidin-1-yl]ethyl]pyrrolidin-2-one
CID 95761166
(4-methylthiophen-2-yl)-[(3R)-3-(1,3-thiazol-2-yl)piperidin-1-yl]methanone
CID 125024129
2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-[3-(1,3-thiazol-2-yl)piperidin-1-yl]ethanone
CID 56579325
6-methyl-2-[2-oxo-2-[(3R)-3-(1,3-thiazol-2-yl)piperidin-1-yl]ethyl]pyridazin-3-one
CID 124553977

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-2,5-dimethylphenyl)sulfanyl-1-[3-(1,3-thiazol-2-yl)piperidin-1-yl]ethanone?
The IUPAC name of 2-(4-bromo-2,5-dimethylphenyl)sulfanyl-1-[3-(1,3-thiazol-2-yl)piperidin-1-yl]ethanone (CID 56533047) is 2-(4-bromo-2,5-dimethylphenyl)sulfanyl-1-[3-(1,3-thiazol-2-yl)piperidin-1-yl]ethanone.
What is the SMILES notation for 2-(4-bromo-2,5-dimethylphenyl)sulfanyl-1-[3-(1,3-thiazol-2-yl)piperidin-1-yl]ethanone?
The canonical SMILES for 2-(4-bromo-2,5-dimethylphenyl)sulfanyl-1-[3-(1,3-thiazol-2-yl)piperidin-1-yl]ethanone is Cc1cc(SCC(=O)N2CCCC(c3nccs3)C2)c(C)cc1Br.
What is the InChIKey of 2-(4-bromo-2,5-dimethylphenyl)sulfanyl-1-[3-(1,3-thiazol-2-yl)piperidin-1-yl]ethanone?
The InChIKey is LMXGFJMJFXLQJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21BrN2OS2/c1-12-9-16(13(2)8-15(12)19)24-11-17(22)21-6-3-4-14(10-21)18-20-5-7-23-18/h5,7-9,14H,3-4,6,10-11H2,1-2H3.
What are the key properties of 2-(4-bromo-2,5-dimethylphenyl)sulfanyl-1-[3-(1,3-thiazol-2-yl)piperidin-1-yl]ethanone?
2-(4-bromo-2,5-dimethylphenyl)sulfanyl-1-[3-(1,3-thiazol-2-yl)piperidin-1-yl]ethanone has a molecular weight of 425.42 g/mol, XLogP of 5.02, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-2,5-dimethylphenyl)sulfanyl-1-[3-(1,3-thiazol-2-yl)piperidin-1-yl]ethanone is sourced from PubChem (CID 56533047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).