4-[4-[4-(4-chlorophenyl)-1-imidazol-1-ylbutan-2-yl]oxyphenyl]-N,N-dimethylpiperazine-1-carbothioamide

C26H32ClN5OS — CID 54008561

IUPAC4-[4-[4-(4-chlorophenyl)-1-imidazol-1-ylbutan-2-yl]oxyphenyl]-N,N-dimethylpiperazine-1-carbothioamide
SMILESCN(C)C(=S)N1CCN(c2ccc(OC(CCc3ccc(Cl)cc3)Cn3ccnc3)cc2)CC1
InChIInChI=1S/C26H32ClN5OS/c1-29(2)26(34)32-17-15-31(16-18-32)23-8-11-24(12-9-23)33-25(19-30-14-13-28-20-30)10-5-21-3-6-22(27)7-4-21/h3-4,6-9,11-14,20,25H,5,10,15-19H2,1-2H3
InChIKeyKQQOTLPRFHZQFZ-UHFFFAOYSA-N
MW498.10 g/mol
LogP4.59
Rot. Bonds8

About 4-[4-[4-(4-chlorophenyl)-1-imidazol-1-ylbutan-2-yl]oxyphenyl]-N,N-dimethylpiperazine-1-carbothioamide

4-[4-[4-(4-chlorophenyl)-1-imidazol-1-ylbutan-2-yl]oxyphenyl]-N,N-dimethylpiperazine-1-carbothioamide (PubChem CID 54008561) has the molecular formula C26H32ClN5OS and a molecular weight of 498.10 g/mol. Its IUPAC name is 4-[4-[4-(4-chlorophenyl)-1-imidazol-1-ylbutan-2-yl]oxyphenyl]-N,N-dimethylpiperazine-1-carbothioamide.

Molecular Properties

Compound Name4-[4-[4-(4-chlorophenyl)-1-imidazol-1-ylbutan-2-yl]oxyphenyl]-N,N-dimethylpiperazine-1-carbothioamide
PubChem CID54008561
Molecular FormulaC26H32ClN5OS
Molecular Weight498.10 g/mol
Exact Mass497.20
IUPAC Name4-[4-[4-(4-chlorophenyl)-1-imidazol-1-ylbutan-2-yl]oxyphenyl]-N,N-dimethylpiperazine-1-carbothioamide
SMILESCN(C)C(=S)N1CCN(c2ccc(OC(CCc3ccc(Cl)cc3)Cn3ccnc3)cc2)CC1
InChIInChI=1S/C26H32ClN5OS/c1-29(2)26(34)32-17-15-31(16-18-32)23-8-11-24(12-9-23)33-25(19-30-14-13-28-20-30)10-5-21-3-6-22(27)7-4-21/h3-4,6-9,11-14,20,25H,5,10,15-19H2,1-2H3
InChIKeyKQQOTLPRFHZQFZ-UHFFFAOYSA-N
XLogP4.59
TPSA36.77 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.10
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 4-[4-[4-(4-chlorophenyl)-1-imidazol-1-ylbutan-2-yl]oxyphenyl]-N,N-dimethylpiperazine-1-carbothioamide 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

4-[4-[4-(4-chlorophenyl)-1-imidazol-1-ylbutan-2-yl]oxyphenyl]piperazine-1-carbothioamide
CID 54317488
N-[4-[4-(4-chlorophenyl)-1-imidazol-1-ylbutan-2-yl]oxyphenyl]-N-methylbenzamide
CID 70473677
1-[4-(4-chlorophenyl)-2-[(2,5-dichlorothiophen-3-yl)methoxy]butyl]imidazole
CID 23457747
1-[4-[4-[[2-[1-(2,4-dichlorophenyl)-2-imidazol-1-ylethyl]-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]ethanone
CID 139229719
1-[4-[4-[[2-[2-(4-chlorophenyl)ethyl]-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]butane-1,2-dione;nitric acid
CID 19813108
1-[4-[4-[2-[2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]ethyl]phenyl]piperazin-1-yl]ethanone
CID 54320612
1-[5-(4-chlorophenyl)-2-(2-phenylethyl)pentyl]imidazole
CID 70554769
1-imidazol-1-yl-3-(4-pyrrolidin-1-ylphenoxy)propan-2-ol
CID 168513831
N-[2-(4-chlorophenyl)ethyl]-4-(4-methoxyphenyl)piperazine-1-carboxamide
CID 108989697
1-[4-(4-chlorophenyl)-2-(2,3,6-trichlorophenyl)sulfanylbutyl]imidazole
CID 162180732
N-ethyl-N'-(2-imidazol-1-ylethyl)-4-(4-methoxyphenyl)piperazine-1-carboximidamide
CID 111243033
N-[2-(4-chlorophenoxy)-5-imidazol-1-ylpentyl]acetamide
CID 67651567

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-(4-chlorophenyl)-1-imidazol-1-ylbutan-2-yl]oxyphenyl]-N,N-dimethylpiperazine-1-carbothioamide?
The IUPAC name of 4-[4-[4-(4-chlorophenyl)-1-imidazol-1-ylbutan-2-yl]oxyphenyl]-N,N-dimethylpiperazine-1-carbothioamide (CID 54008561) is 4-[4-[4-(4-chlorophenyl)-1-imidazol-1-ylbutan-2-yl]oxyphenyl]-N,N-dimethylpiperazine-1-carbothioamide.
What is the SMILES notation for 4-[4-[4-(4-chlorophenyl)-1-imidazol-1-ylbutan-2-yl]oxyphenyl]-N,N-dimethylpiperazine-1-carbothioamide?
The canonical SMILES for 4-[4-[4-(4-chlorophenyl)-1-imidazol-1-ylbutan-2-yl]oxyphenyl]-N,N-dimethylpiperazine-1-carbothioamide is CN(C)C(=S)N1CCN(c2ccc(OC(CCc3ccc(Cl)cc3)Cn3ccnc3)cc2)CC1.
What is the InChIKey of 4-[4-[4-(4-chlorophenyl)-1-imidazol-1-ylbutan-2-yl]oxyphenyl]-N,N-dimethylpiperazine-1-carbothioamide?
The InChIKey is KQQOTLPRFHZQFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32ClN5OS/c1-29(2)26(34)32-17-15-31(16-18-32)23-8-11-24(12-9-23)33-25(19-30-14-13-28-20-30)10-5-21-3-6-22(27)7-4-21/h3-4,6-9,11-14,20,25H,5,10,15-19H2,1-2H3.
What are the key properties of 4-[4-[4-(4-chlorophenyl)-1-imidazol-1-ylbutan-2-yl]oxyphenyl]-N,N-dimethylpiperazine-1-carbothioamide?
4-[4-[4-(4-chlorophenyl)-1-imidazol-1-ylbutan-2-yl]oxyphenyl]-N,N-dimethylpiperazine-1-carbothioamide has a molecular weight of 498.10 g/mol, XLogP of 4.59, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-(4-chlorophenyl)-1-imidazol-1-ylbutan-2-yl]oxyphenyl]-N,N-dimethylpiperazine-1-carbothioamide is sourced from PubChem (CID 54008561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).