1-[2-(4-bromo-2,5-dimethylphenyl)sulfanylacetyl]piperidine-3-carboxamide

C16H21BrN2O2S — CID 78784822

IUPAC1-[2-(4-bromo-2,5-dimethylphenyl)sulfanylacetyl]piperidine-3-carboxamide
SMILESCc1cc(SCC(=O)N2CCCC(C(N)=O)C2)c(C)cc1Br
InChIInChI=1S/C16H21BrN2O2S/c1-10-7-14(11(2)6-13(10)17)22-9-15(20)19-5-3-4-12(8-19)16(18)21/h6-7,12H,3-5,8-9H2,1-2H3,(H2,18,21)
InChIKeyXVDPVDOUWRVCKH-UHFFFAOYSA-N
MW385.33 g/mol
LogP2.88
Rot. Bonds4

About 1-[2-(4-bromo-2,5-dimethylphenyl)sulfanylacetyl]piperidine-3-carboxamide

1-[2-(4-bromo-2,5-dimethylphenyl)sulfanylacetyl]piperidine-3-carboxamide (PubChem CID 78784822) has the molecular formula C16H21BrN2O2S and a molecular weight of 385.33 g/mol. Its IUPAC name is 1-[2-(4-bromo-2,5-dimethylphenyl)sulfanylacetyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name1-[2-(4-bromo-2,5-dimethylphenyl)sulfanylacetyl]piperidine-3-carboxamide
PubChem CID78784822
Molecular FormulaC16H21BrN2O2S
Molecular Weight385.33 g/mol
Exact Mass384.05
IUPAC Name1-[2-(4-bromo-2,5-dimethylphenyl)sulfanylacetyl]piperidine-3-carboxamide
SMILESCc1cc(SCC(=O)N2CCCC(C(N)=O)C2)c(C)cc1Br
InChIInChI=1S/C16H21BrN2O2S/c1-10-7-14(11(2)6-13(10)17)22-9-15(20)19-5-3-4-12(8-19)16(18)21/h6-7,12H,3-5,8-9H2,1-2H3,(H2,18,21)
InChIKeyXVDPVDOUWRVCKH-UHFFFAOYSA-N
XLogP2.88
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.33
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-[2-(4-bromo-2,5-dimethylphenyl)sulfanylacetyl]piperidine-3-carboxamide 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

1-(4-aminopiperidin-1-yl)-2-(4-bromo-2,5-dimethylphenyl)sulfanylethanone
CID 119373841
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
1-[2-(2-amino-5-bromophenyl)sulfanylacetyl]piperidine-3-carboxamide
CID 79520324
2-(4-bromo-2,5-dimethylphenyl)sulfanyl-1-[3-(1,3-thiazol-2-yl)piperidin-1-yl]ethanone
CID 56533047
(3S)-1-[2-(2,5-dimethylphenyl)sulfanylacetyl]piperidine-3-carboxylic acid
CID 81120220
1-[2-(2,5-dichlorophenyl)sulfanylacetyl]piperidine-3-carboxamide
CID 78784829
1-[2-(4-hydroxyphenyl)sulfanylacetyl]piperidine-3-carboxamide
CID 61030828
1-[2-(4,6-diaminopyrimidin-2-yl)sulfanylacetyl]piperidine-3-carboxamide
CID 60705262
2-(4-bromo-2,5-dimethylphenyl)sulfanyl-1-(4-methylidenepiperidin-1-yl)ethanone
CID 56537890
1-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-(4-bromo-2,5-dimethylphenyl)sulfanylethanone;hydrochloride
CID 120659643
(3S)-1-[2-(2-methylphenyl)sulfanylacetyl]piperidine-3-carboxylic acid
CID 81125681

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-bromo-2,5-dimethylphenyl)sulfanylacetyl]piperidine-3-carboxamide?
The IUPAC name of 1-[2-(4-bromo-2,5-dimethylphenyl)sulfanylacetyl]piperidine-3-carboxamide (CID 78784822) is 1-[2-(4-bromo-2,5-dimethylphenyl)sulfanylacetyl]piperidine-3-carboxamide.
What is the SMILES notation for 1-[2-(4-bromo-2,5-dimethylphenyl)sulfanylacetyl]piperidine-3-carboxamide?
The canonical SMILES for 1-[2-(4-bromo-2,5-dimethylphenyl)sulfanylacetyl]piperidine-3-carboxamide is Cc1cc(SCC(=O)N2CCCC(C(N)=O)C2)c(C)cc1Br.
What is the InChIKey of 1-[2-(4-bromo-2,5-dimethylphenyl)sulfanylacetyl]piperidine-3-carboxamide?
The InChIKey is XVDPVDOUWRVCKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrN2O2S/c1-10-7-14(11(2)6-13(10)17)22-9-15(20)19-5-3-4-12(8-19)16(18)21/h6-7,12H,3-5,8-9H2,1-2H3,(H2,18,21).
What are the key properties of 1-[2-(4-bromo-2,5-dimethylphenyl)sulfanylacetyl]piperidine-3-carboxamide?
1-[2-(4-bromo-2,5-dimethylphenyl)sulfanylacetyl]piperidine-3-carboxamide has a molecular weight of 385.33 g/mol, XLogP of 2.88, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-bromo-2,5-dimethylphenyl)sulfanylacetyl]piperidine-3-carboxamide is sourced from PubChem (CID 78784822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).