N-[[2-(4-benzylpiperazin-1-yl)phenyl]methyl]-4-(4-hydroxyphenyl)sulfanyl-N-methylbutanamide

C29H35N3O2S — CID 66680050

IUPACN-[[2-(4-benzylpiperazin-1-yl)phenyl]methyl]-4-(4-hydroxyphenyl)sulfanyl-N-methylbutanamide
SMILESCN(Cc1ccccc1N1CCN(Cc2ccccc2)CC1)C(=O)CCCSc1ccc(O)cc1
InChIInChI=1S/C29H35N3O2S/c1-30(29(34)12-7-21-35-27-15-13-26(33)14-16-27)23-25-10-5-6-11-28(25)32-19-17-31(18-20-32)22-24-8-3-2-4-9-24/h2-6,8-11,13-16,33H,7,12,17-23H2,1H3
InChIKeyZZJBJUHUWDNMLX-UHFFFAOYSA-N
MW489.69 g/mol
LogP5.25
Rot. Bonds10

About N-[[2-(4-benzylpiperazin-1-yl)phenyl]methyl]-4-(4-hydroxyphenyl)sulfanyl-N-methylbutanamide

N-[[2-(4-benzylpiperazin-1-yl)phenyl]methyl]-4-(4-hydroxyphenyl)sulfanyl-N-methylbutanamide (PubChem CID 66680050) has the molecular formula C29H35N3O2S and a molecular weight of 489.69 g/mol. Its IUPAC name is N-[[2-(4-benzylpiperazin-1-yl)phenyl]methyl]-4-(4-hydroxyphenyl)sulfanyl-N-methylbutanamide.

Molecular Properties

Compound NameN-[[2-(4-benzylpiperazin-1-yl)phenyl]methyl]-4-(4-hydroxyphenyl)sulfanyl-N-methylbutanamide
PubChem CID66680050
Molecular FormulaC29H35N3O2S
Molecular Weight489.69 g/mol
Exact Mass489.24
IUPAC NameN-[[2-(4-benzylpiperazin-1-yl)phenyl]methyl]-4-(4-hydroxyphenyl)sulfanyl-N-methylbutanamide
SMILESCN(Cc1ccccc1N1CCN(Cc2ccccc2)CC1)C(=O)CCCSc1ccc(O)cc1
InChIInChI=1S/C29H35N3O2S/c1-30(29(34)12-7-21-35-27-15-13-26(33)14-16-27)23-25-10-5-6-11-28(25)32-19-17-31(18-20-32)22-24-8-3-2-4-9-24/h2-6,8-11,13-16,33H,7,12,17-23H2,1H3
InChIKeyZZJBJUHUWDNMLX-UHFFFAOYSA-N
XLogP5.25
TPSA47.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.69
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[[2-(4-benzylpiperazin-1-yl)phenyl]methyl]-4-(4-hydroxyphenyl)sulfanyl-N-methylbutanamide 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)methyl]-4-(4-hydroxyphenyl)sulfanyl-N-methylbutanamide
CID 46234490
4-(4-hydroxyphenyl)sulfanyl-N-methyl-N-[(2-nitrophenyl)methyl]butanamide
CID 66679326
N-[(4-chlorophenyl)methyl]-4-(4-hydroxyphenyl)sulfanyl-N-methylbutanamide
CID 46233830
N-[(4-fluorophenyl)methyl]-4-(4-hydroxyphenyl)sulfanyl-N-methylbutanamide
CID 46233831
N-benzyl-3-(4-benzylpiperazin-1-yl)-N-methylpropanamide
CID 109020407
N-[(2,3-dichlorophenyl)methyl]-4-(4-fluorophenyl)sulfanyl-N-methylbutanamide;N-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-4-(4-fluorophenyl)sulfanyl-N-methylbutanamide;ethyl 4-[2-[[4-(4-hydroxyphenyl)sulfanylbutanoyl-methylamino]methyl]phenyl]piperazine-1-carboxylate;2-[[4-(4-hydroxyphenyl)sulfanylbutanoyl-methylamino]methyl]benzoic acid;methyl 2-[[4-(4-hydroxyphenyl)sulfanylbutanoyl-methylamino]methyl]benzoate
CID 173071049
tert-butyl 4-[2-[[4-(4-hydroxyphenyl)sulfanylbutanoyl-methylamino]methyl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 66680038
N-benzhydryl-4-(4-hydroxyphenyl)sulfanyl-N-methylbutanamide
CID 46233995
[2-(4-benzylpiperazin-1-yl)phenyl]methanol
CID 2741998
2-(4-hydroxyphenyl)sulfanyl-N-[(2-methoxyphenyl)methyl]-N-methylacetamide
CID 51099203
N,N-dimethyl-4-phenylsulfanylbutanamide
CID 13123143
3-(2-bromophenyl)-N-methyl-N-[(2-pyrrolidin-1-ylphenyl)methyl]propanamide
CID 52669946

Frequently Asked Questions

What is the IUPAC name of N-[[2-(4-benzylpiperazin-1-yl)phenyl]methyl]-4-(4-hydroxyphenyl)sulfanyl-N-methylbutanamide?
The IUPAC name of N-[[2-(4-benzylpiperazin-1-yl)phenyl]methyl]-4-(4-hydroxyphenyl)sulfanyl-N-methylbutanamide (CID 66680050) is N-[[2-(4-benzylpiperazin-1-yl)phenyl]methyl]-4-(4-hydroxyphenyl)sulfanyl-N-methylbutanamide.
What is the SMILES notation for N-[[2-(4-benzylpiperazin-1-yl)phenyl]methyl]-4-(4-hydroxyphenyl)sulfanyl-N-methylbutanamide?
The canonical SMILES for N-[[2-(4-benzylpiperazin-1-yl)phenyl]methyl]-4-(4-hydroxyphenyl)sulfanyl-N-methylbutanamide is CN(Cc1ccccc1N1CCN(Cc2ccccc2)CC1)C(=O)CCCSc1ccc(O)cc1.
What is the InChIKey of N-[[2-(4-benzylpiperazin-1-yl)phenyl]methyl]-4-(4-hydroxyphenyl)sulfanyl-N-methylbutanamide?
The InChIKey is ZZJBJUHUWDNMLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N3O2S/c1-30(29(34)12-7-21-35-27-15-13-26(33)14-16-27)23-25-10-5-6-11-28(25)32-19-17-31(18-20-32)22-24-8-3-2-4-9-24/h2-6,8-11,13-16,33H,7,12,17-23H2,1H3.
What are the key properties of N-[[2-(4-benzylpiperazin-1-yl)phenyl]methyl]-4-(4-hydroxyphenyl)sulfanyl-N-methylbutanamide?
N-[[2-(4-benzylpiperazin-1-yl)phenyl]methyl]-4-(4-hydroxyphenyl)sulfanyl-N-methylbutanamide has a molecular weight of 489.69 g/mol, XLogP of 5.25, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(4-benzylpiperazin-1-yl)phenyl]methyl]-4-(4-hydroxyphenyl)sulfanyl-N-methylbutanamide is sourced from PubChem (CID 66680050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).