2-(4-bromo-2-methylphenyl)sulfanyl-N-[1-(3-methylbut-2-enyl)piperidin-4-yl]acetamide

C19H27BrN2OS — CID 56568902

IUPAC2-(4-bromo-2-methylphenyl)sulfanyl-N-[1-(3-methylbut-2-enyl)piperidin-4-yl]acetamide
SMILESCC(C)=CCN1CCC(NC(=O)CSc2ccc(Br)cc2C)CC1
InChIInChI=1S/C19H27BrN2OS/c1-14(2)6-9-22-10-7-17(8-11-22)21-19(23)13-24-18-5-4-16(20)12-15(18)3/h4-6,12,17H,7-11,13H2,1-3H3,(H,21,23)
InChIKeyZXYHNMCIAKHJTD-UHFFFAOYSA-N
MW411.41 g/mol
LogP4.40
Rot. Bonds6

About 2-(4-bromo-2-methylphenyl)sulfanyl-N-[1-(3-methylbut-2-enyl)piperidin-4-yl]acetamide

2-(4-bromo-2-methylphenyl)sulfanyl-N-[1-(3-methylbut-2-enyl)piperidin-4-yl]acetamide (PubChem CID 56568902) has the molecular formula C19H27BrN2OS and a molecular weight of 411.41 g/mol. Its IUPAC name is 2-(4-bromo-2-methylphenyl)sulfanyl-N-[1-(3-methylbut-2-enyl)piperidin-4-yl]acetamide.

Molecular Properties

Compound Name2-(4-bromo-2-methylphenyl)sulfanyl-N-[1-(3-methylbut-2-enyl)piperidin-4-yl]acetamide
PubChem CID56568902
Molecular FormulaC19H27BrN2OS
Molecular Weight411.41 g/mol
Exact Mass410.10
IUPAC Name2-(4-bromo-2-methylphenyl)sulfanyl-N-[1-(3-methylbut-2-enyl)piperidin-4-yl]acetamide
SMILESCC(C)=CCN1CCC(NC(=O)CSc2ccc(Br)cc2C)CC1
InChIInChI=1S/C19H27BrN2OS/c1-14(2)6-9-22-10-7-17(8-11-22)21-19(23)13-24-18-5-4-16(20)12-15(18)3/h4-6,12,17H,7-11,13H2,1-3H3,(H,21,23)
InChIKeyZXYHNMCIAKHJTD-UHFFFAOYSA-N
XLogP4.40
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.41
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 2-(4-bromo-2-methylphenyl)sulfanyl-N-[1-(3-methylbut-2-enyl)piperidin-4-yl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[4-[[2-(4-bromo-2-methylphenyl)sulfanylacetyl]amino]piperidin-1-yl]-N-methylacetamide
CID 32522403
2-(4-bromo-2-methylphenyl)sulfanyl-N-(1-methylsulfonylpiperidin-4-yl)acetamide
CID 39999661
2-(4-bromo-2-methylphenyl)sulfanyl-N-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]acetamide
CID 55959675
N-(8-azabicyclo[3.2.1]octan-3-yl)-2-(4-bromo-2-methylphenyl)sulfanylacetamide;hydrochloride
CID 119456259
2-(2,4-dimethylphenyl)sulfanyl-N-(1-ethylpiperidin-4-yl)acetamide
CID 35528661
2-(4-bromo-2-methylphenyl)sulfanyl-N-[4-(cyclopropylcarbamoylamino)phenyl]acetamide
CID 34206787
2-(4-bromo-2-methylphenyl)sulfanyl-N-[(1S,2R)-2-methylcyclohexyl]acetamide
CID 7976217
2-[[4-(3,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(3-methylbut-2-enyl)piperidin-4-yl]acetamide
CID 56569193
2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-(1-propylpiperidin-4-yl)acetamide
CID 9264428
2-[[4-(2,5-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(3-methylbut-2-enyl)piperidin-4-yl]acetamide
CID 56568173
N-(1-benzylpiperidin-4-yl)-2-(2-methylphenyl)sulfanylacetamide
CID 26691346
2-(4-bromo-2-methylphenyl)-N-cyclopropylacetamide
CID 166638837

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-2-methylphenyl)sulfanyl-N-[1-(3-methylbut-2-enyl)piperidin-4-yl]acetamide?
The IUPAC name of 2-(4-bromo-2-methylphenyl)sulfanyl-N-[1-(3-methylbut-2-enyl)piperidin-4-yl]acetamide (CID 56568902) is 2-(4-bromo-2-methylphenyl)sulfanyl-N-[1-(3-methylbut-2-enyl)piperidin-4-yl]acetamide.
What is the SMILES notation for 2-(4-bromo-2-methylphenyl)sulfanyl-N-[1-(3-methylbut-2-enyl)piperidin-4-yl]acetamide?
The canonical SMILES for 2-(4-bromo-2-methylphenyl)sulfanyl-N-[1-(3-methylbut-2-enyl)piperidin-4-yl]acetamide is CC(C)=CCN1CCC(NC(=O)CSc2ccc(Br)cc2C)CC1.
What is the InChIKey of 2-(4-bromo-2-methylphenyl)sulfanyl-N-[1-(3-methylbut-2-enyl)piperidin-4-yl]acetamide?
The InChIKey is ZXYHNMCIAKHJTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27BrN2OS/c1-14(2)6-9-22-10-7-17(8-11-22)21-19(23)13-24-18-5-4-16(20)12-15(18)3/h4-6,12,17H,7-11,13H2,1-3H3,(H,21,23).
What are the key properties of 2-(4-bromo-2-methylphenyl)sulfanyl-N-[1-(3-methylbut-2-enyl)piperidin-4-yl]acetamide?
2-(4-bromo-2-methylphenyl)sulfanyl-N-[1-(3-methylbut-2-enyl)piperidin-4-yl]acetamide has a molecular weight of 411.41 g/mol, XLogP of 4.40, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-2-methylphenyl)sulfanyl-N-[1-(3-methylbut-2-enyl)piperidin-4-yl]acetamide is sourced from PubChem (CID 56568902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).