4-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]-N-(4-phenoxybutyl)benzamide

C23H26N4O3S — CID 16599392

IUPAC4-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]-N-(4-phenoxybutyl)benzamide
SMILESCn1ccnc1SCC(=O)Nc1ccc(C(=O)NCCCCOc2ccccc2)cc1
InChIInChI=1S/C23H26N4O3S/c1-27-15-14-25-23(27)31-17-21(28)26-19-11-9-18(10-12-19)22(29)24-13-5-6-16-30-20-7-3-2-4-8-20/h2-4,7-12,14-15H,5-6,13,16-17H2,1H3,(H,24,29)(H,26,28)
InChIKeyYQOYEVHZOCMYBG-UHFFFAOYSA-N
MW438.55 g/mol
LogP3.74
Rot. Bonds11

About 4-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]-N-(4-phenoxybutyl)benzamide

4-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]-N-(4-phenoxybutyl)benzamide (PubChem CID 16599392) has the molecular formula C23H26N4O3S and a molecular weight of 438.55 g/mol. Its IUPAC name is 4-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]-N-(4-phenoxybutyl)benzamide.

Molecular Properties

Compound Name4-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]-N-(4-phenoxybutyl)benzamide
PubChem CID16599392
Molecular FormulaC23H26N4O3S
Molecular Weight438.55 g/mol
Exact Mass438.17
IUPAC Name4-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]-N-(4-phenoxybutyl)benzamide
SMILESCn1ccnc1SCC(=O)Nc1ccc(C(=O)NCCCCOc2ccccc2)cc1
InChIInChI=1S/C23H26N4O3S/c1-27-15-14-25-23(27)31-17-21(28)26-19-11-9-18(10-12-19)22(29)24-13-5-6-16-30-20-7-3-2-4-8-20/h2-4,7-12,14-15H,5-6,13,16-17H2,1H3,(H,24,29)(H,26,28)
InChIKeyYQOYEVHZOCMYBG-UHFFFAOYSA-N
XLogP3.74
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.55
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]-N-(4-phenoxybutyl)benzamide 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

N-(2-hydroxyphenyl)-4-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]benzamide
CID 18138392
N-(2-methoxyphenyl)-4-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]benzamide
CID 4878749
4-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]benzamide
CID 18073833
N-[2-(5-bromothiophen-2-yl)ethyl]-4-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]benzamide
CID 24617939
N-[(1S)-2-(dimethylamino)-1-phenylethyl]-4-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]benzamide
CID 25358395
N-[4-[2-(1-methylimidazol-2-yl)sulfanylacetyl]phenyl]benzamide
CID 40511037
N-(3-butoxyphenyl)-2-(1-methylimidazol-2-yl)sulfanylacetamide
CID 3855458
N-[(2R,4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-4-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]benzamide
CID 129419863
N-methyl-3-[[4-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]benzoyl]amino]benzamide
CID 24620396
2-(1-methylimidazol-2-yl)sulfanyl-N-[4-(N-propan-2-ylanilino)phenyl]acetamide
CID 23987303
N-[1-(2-bromophenyl)ethyl]-4-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]benzamide
CID 24503319
N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-4-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]benzamide
CID 41041775

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]-N-(4-phenoxybutyl)benzamide?
The IUPAC name of 4-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]-N-(4-phenoxybutyl)benzamide (CID 16599392) is 4-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]-N-(4-phenoxybutyl)benzamide.
What is the SMILES notation for 4-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]-N-(4-phenoxybutyl)benzamide?
The canonical SMILES for 4-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]-N-(4-phenoxybutyl)benzamide is Cn1ccnc1SCC(=O)Nc1ccc(C(=O)NCCCCOc2ccccc2)cc1.
What is the InChIKey of 4-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]-N-(4-phenoxybutyl)benzamide?
The InChIKey is YQOYEVHZOCMYBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O3S/c1-27-15-14-25-23(27)31-17-21(28)26-19-11-9-18(10-12-19)22(29)24-13-5-6-16-30-20-7-3-2-4-8-20/h2-4,7-12,14-15H,5-6,13,16-17H2,1H3,(H,24,29)(H,26,28).
What are the key properties of 4-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]-N-(4-phenoxybutyl)benzamide?
4-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]-N-(4-phenoxybutyl)benzamide has a molecular weight of 438.55 g/mol, XLogP of 3.74, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]-N-(4-phenoxybutyl)benzamide is sourced from PubChem (CID 16599392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).