N-[(1-acetylpiperidin-4-ylidene)amino]-2-(4-bromo-2,5-dimethylphenyl)sulfanylacetamide

C17H22BrN3O2S — CID 4650542

IUPACN-[(1-acetylpiperidin-4-ylidene)amino]-2-(4-bromo-2,5-dimethylphenyl)sulfanylacetamide
SMILESCC(=O)N1CCC(=NNC(=O)CSc2cc(C)c(Br)cc2C)CC1
InChIInChI=1S/C17H22BrN3O2S/c1-11-9-16(12(2)8-15(11)18)24-10-17(23)20-19-14-4-6-21(7-5-14)13(3)22/h8-9H,4-7,10H2,1-3H3,(H,20,23)
InChIKeySTZRPADXAMDNDC-UHFFFAOYSA-N
MW412.35 g/mol
LogP3.27
Rot. Bonds4

About N-[(1-acetylpiperidin-4-ylidene)amino]-2-(4-bromo-2,5-dimethylphenyl)sulfanylacetamide

N-[(1-acetylpiperidin-4-ylidene)amino]-2-(4-bromo-2,5-dimethylphenyl)sulfanylacetamide (PubChem CID 4650542) has the molecular formula C17H22BrN3O2S and a molecular weight of 412.35 g/mol. Its IUPAC name is N-[(1-acetylpiperidin-4-ylidene)amino]-2-(4-bromo-2,5-dimethylphenyl)sulfanylacetamide.

Molecular Properties

Compound NameN-[(1-acetylpiperidin-4-ylidene)amino]-2-(4-bromo-2,5-dimethylphenyl)sulfanylacetamide
PubChem CID4650542
Molecular FormulaC17H22BrN3O2S
Molecular Weight412.35 g/mol
Exact Mass411.06
IUPAC NameN-[(1-acetylpiperidin-4-ylidene)amino]-2-(4-bromo-2,5-dimethylphenyl)sulfanylacetamide
SMILESCC(=O)N1CCC(=NNC(=O)CSc2cc(C)c(Br)cc2C)CC1
InChIInChI=1S/C17H22BrN3O2S/c1-11-9-16(12(2)8-15(11)18)24-10-17(23)20-19-14-4-6-21(7-5-14)13(3)22/h8-9H,4-7,10H2,1-3H3,(H,20,23)
InChIKeySTZRPADXAMDNDC-UHFFFAOYSA-N
XLogP3.27
TPSA61.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.35
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-[(1-propylpiperidin-4-ylidene)amino]acetamide
CID 4148994
2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-[(1-propan-2-ylpiperidin-4-ylidene)amino]acetamide
CID 5107169
2-[(2-bromobenzyl)sulfanyl]-N'-(1-methylpiperidin-4-ylidene)acetohydrazide
CID 2855483
2-[(3-bromobenzyl)thio]-N'-(1-methyl-4-piperidinylidene)acetohydrazide
CID 6612467
2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-(butan-2-ylideneamino)acetamide
CID 3431446
2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-[(2-methylcyclohexylidene)amino]acetamide
CID 3677499
Ethyl 4-[[2-(4-bromo-2,5-dimethylphenyl)sulfanylacetyl]hydrazinylidene]piperidine-1-carboxylate
CID 4067987
2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-(1-phenylethylideneamino)acetamide
CID 4188489
2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-[(4-ethylcyclohexylidene)amino]acetamide
CID 4448654
2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-[[3-[[2-(4-bromo-2,5-dimethylphenyl)sulfanylacetyl]hydrazinylidene]cyclohexylidene]amino]acetamide
CID 4676065
2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-[(Z)-butan-2-ylideneamino]acetamide
CID 5824396
2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-[(Z)-(2-methylcyclohexylidene)amino]acetamide
CID 5892817

Frequently Asked Questions

What is the IUPAC name of N-[(1-acetylpiperidin-4-ylidene)amino]-2-(4-bromo-2,5-dimethylphenyl)sulfanylacetamide?
The IUPAC name of N-[(1-acetylpiperidin-4-ylidene)amino]-2-(4-bromo-2,5-dimethylphenyl)sulfanylacetamide (CID 4650542) is N-[(1-acetylpiperidin-4-ylidene)amino]-2-(4-bromo-2,5-dimethylphenyl)sulfanylacetamide.
What is the SMILES notation for N-[(1-acetylpiperidin-4-ylidene)amino]-2-(4-bromo-2,5-dimethylphenyl)sulfanylacetamide?
The canonical SMILES for N-[(1-acetylpiperidin-4-ylidene)amino]-2-(4-bromo-2,5-dimethylphenyl)sulfanylacetamide is CC(=O)N1CCC(=NNC(=O)CSc2cc(C)c(Br)cc2C)CC1.
What is the InChIKey of N-[(1-acetylpiperidin-4-ylidene)amino]-2-(4-bromo-2,5-dimethylphenyl)sulfanylacetamide?
The InChIKey is STZRPADXAMDNDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22BrN3O2S/c1-11-9-16(12(2)8-15(11)18)24-10-17(23)20-19-14-4-6-21(7-5-14)13(3)22/h8-9H,4-7,10H2,1-3H3,(H,20,23).
What are the key properties of N-[(1-acetylpiperidin-4-ylidene)amino]-2-(4-bromo-2,5-dimethylphenyl)sulfanylacetamide?
N-[(1-acetylpiperidin-4-ylidene)amino]-2-(4-bromo-2,5-dimethylphenyl)sulfanylacetamide has a molecular weight of 412.35 g/mol, XLogP of 3.27, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-acetylpiperidin-4-ylidene)amino]-2-(4-bromo-2,5-dimethylphenyl)sulfanylacetamide is sourced from PubChem (CID 4650542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).