2-(4-bromo-2-methylphenyl)sulfanyl-1-[4-(4-methyl-1,3-thiazol-2-yl)piperazin-1-yl]ethanone

C17H20BrN3OS2 — CID 35199477

IUPAC2-(4-bromo-2-methylphenyl)sulfanyl-1-[4-(4-methyl-1,3-thiazol-2-yl)piperazin-1-yl]ethanone
SMILESCc1csc(N2CCN(C(=O)CSc3ccc(Br)cc3C)CC2)n1
InChIInChI=1S/C17H20BrN3OS2/c1-12-9-14(18)3-4-15(12)23-11-16(22)20-5-7-21(8-6-20)17-19-13(2)10-24-17/h3-4,9-10H,5-8,11H2,1-2H3
InChIKeyRVGYEJCAEKYWDY-UHFFFAOYSA-N
MW426.41 g/mol
LogP3.96
Rot. Bonds4

About 2-(4-bromo-2-methylphenyl)sulfanyl-1-[4-(4-methyl-1,3-thiazol-2-yl)piperazin-1-yl]ethanone

2-(4-bromo-2-methylphenyl)sulfanyl-1-[4-(4-methyl-1,3-thiazol-2-yl)piperazin-1-yl]ethanone (PubChem CID 35199477) has the molecular formula C17H20BrN3OS2 and a molecular weight of 426.41 g/mol. Its IUPAC name is 2-(4-bromo-2-methylphenyl)sulfanyl-1-[4-(4-methyl-1,3-thiazol-2-yl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(4-bromo-2-methylphenyl)sulfanyl-1-[4-(4-methyl-1,3-thiazol-2-yl)piperazin-1-yl]ethanone
PubChem CID35199477
Molecular FormulaC17H20BrN3OS2
Molecular Weight426.41 g/mol
Exact Mass425.02
IUPAC Name2-(4-bromo-2-methylphenyl)sulfanyl-1-[4-(4-methyl-1,3-thiazol-2-yl)piperazin-1-yl]ethanone
SMILESCc1csc(N2CCN(C(=O)CSc3ccc(Br)cc3C)CC2)n1
InChIInChI=1S/C17H20BrN3OS2/c1-12-9-14(18)3-4-15(12)23-11-16(22)20-5-7-21(8-6-20)17-19-13(2)10-24-17/h3-4,9-10H,5-8,11H2,1-2H3
InChIKeyRVGYEJCAEKYWDY-UHFFFAOYSA-N
XLogP3.96
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.41
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-(4-bromo-2-methylphenyl)sulfanyl-1-[4-(4-methyl-1,3-thiazol-2-yl)piperazin-1-yl]ethanone with MolForge

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Related Compounds

2-(4-bromo-2-methylphenyl)sulfanyl-1-piperidin-1-ylethanone
CID 60634872
2-[4-[2-(4-bromo-2-methylphenyl)sulfanylacetyl]piperazin-1-yl]-N-methylacetamide
CID 78803723
2-(4-bromo-2-methylphenyl)sulfanyl-1-[4-(2-ethoxyphenyl)piperazin-1-yl]ethanone
CID 2444886
1-[4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]-3,3-diphenylpropan-1-one
CID 60573249
2-(4-bromo-2-methylphenyl)sulfanyl-1-[(3S)-3-hydroxypyrrolidin-1-yl]ethanone
CID 79029886
1-[2-(4-bromo-2-methylphenyl)sulfanylacetyl]piperidine-3-carboxylic acid
CID 43239598
(3S)-1-[2-(4-bromo-2-methylphenyl)sulfanylacetyl]piperidine-3-carboxylic acid
CID 81120263
7-amino-1-[4-(4-methyl-1,3-thiazol-2-yl)piperazin-1-yl]heptan-1-one
CID 119851657
2-(6-methyl-3-pyridinyl)-1-[4-(4-methyl-1,3-thiazol-2-yl)piperazin-1-yl]ethanone
CID 56817567
2-(2-methoxyethylamino)-1-[4-(4-methyl-1,3-thiazol-2-yl)piperazin-1-yl]ethanone
CID 119851720
methyl 4-(4-methyl-1,3-thiazol-2-yl)piperazine-1-carboxylate
CID 110710922
1-[4-(4-methyl-1,3-thiazol-2-yl)piperazin-1-yl]-2-(2,2,2-trifluoroethoxy)ethanone
CID 86991316

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-2-methylphenyl)sulfanyl-1-[4-(4-methyl-1,3-thiazol-2-yl)piperazin-1-yl]ethanone?
The IUPAC name of 2-(4-bromo-2-methylphenyl)sulfanyl-1-[4-(4-methyl-1,3-thiazol-2-yl)piperazin-1-yl]ethanone (CID 35199477) is 2-(4-bromo-2-methylphenyl)sulfanyl-1-[4-(4-methyl-1,3-thiazol-2-yl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-(4-bromo-2-methylphenyl)sulfanyl-1-[4-(4-methyl-1,3-thiazol-2-yl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-(4-bromo-2-methylphenyl)sulfanyl-1-[4-(4-methyl-1,3-thiazol-2-yl)piperazin-1-yl]ethanone is Cc1csc(N2CCN(C(=O)CSc3ccc(Br)cc3C)CC2)n1.
What is the InChIKey of 2-(4-bromo-2-methylphenyl)sulfanyl-1-[4-(4-methyl-1,3-thiazol-2-yl)piperazin-1-yl]ethanone?
The InChIKey is RVGYEJCAEKYWDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BrN3OS2/c1-12-9-14(18)3-4-15(12)23-11-16(22)20-5-7-21(8-6-20)17-19-13(2)10-24-17/h3-4,9-10H,5-8,11H2,1-2H3.
What are the key properties of 2-(4-bromo-2-methylphenyl)sulfanyl-1-[4-(4-methyl-1,3-thiazol-2-yl)piperazin-1-yl]ethanone?
2-(4-bromo-2-methylphenyl)sulfanyl-1-[4-(4-methyl-1,3-thiazol-2-yl)piperazin-1-yl]ethanone has a molecular weight of 426.41 g/mol, XLogP of 3.96, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-2-methylphenyl)sulfanyl-1-[4-(4-methyl-1,3-thiazol-2-yl)piperazin-1-yl]ethanone is sourced from PubChem (CID 35199477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).