4-[4-[4-(4-chlorophenyl)-1-imidazol-1-ylbutan-2-yl]oxyphenyl]piperazine-1-carbothioamide

C24H28ClN5OS — CID 54317488

IUPAC4-[4-[4-(4-chlorophenyl)-1-imidazol-1-ylbutan-2-yl]oxyphenyl]piperazine-1-carbothioamide
SMILESNC(=S)N1CCN(c2ccc(OC(CCc3ccc(Cl)cc3)Cn3ccnc3)cc2)CC1
InChIInChI=1S/C24H28ClN5OS/c25-20-4-1-19(2-5-20)3-8-23(17-28-12-11-27-18-28)31-22-9-6-21(7-10-22)29-13-15-30(16-14-29)24(26)32/h1-2,4-7,9-12,18,23H,3,8,13-17H2,(H2,26,32)
InChIKeySPGFEOFVTSGUPN-UHFFFAOYSA-N
MW470.04 g/mol
LogP3.98
Rot. Bonds8

About 4-[4-[4-(4-chlorophenyl)-1-imidazol-1-ylbutan-2-yl]oxyphenyl]piperazine-1-carbothioamide

4-[4-[4-(4-chlorophenyl)-1-imidazol-1-ylbutan-2-yl]oxyphenyl]piperazine-1-carbothioamide (PubChem CID 54317488) has the molecular formula C24H28ClN5OS and a molecular weight of 470.04 g/mol. Its IUPAC name is 4-[4-[4-(4-chlorophenyl)-1-imidazol-1-ylbutan-2-yl]oxyphenyl]piperazine-1-carbothioamide.

Molecular Properties

Compound Name4-[4-[4-(4-chlorophenyl)-1-imidazol-1-ylbutan-2-yl]oxyphenyl]piperazine-1-carbothioamide
PubChem CID54317488
Molecular FormulaC24H28ClN5OS
Molecular Weight470.04 g/mol
Exact Mass469.17
IUPAC Name4-[4-[4-(4-chlorophenyl)-1-imidazol-1-ylbutan-2-yl]oxyphenyl]piperazine-1-carbothioamide
SMILESNC(=S)N1CCN(c2ccc(OC(CCc3ccc(Cl)cc3)Cn3ccnc3)cc2)CC1
InChIInChI=1S/C24H28ClN5OS/c25-20-4-1-19(2-5-20)3-8-23(17-28-12-11-27-18-28)31-22-9-6-21(7-10-22)29-13-15-30(16-14-29)24(26)32/h1-2,4-7,9-12,18,23H,3,8,13-17H2,(H2,26,32)
InChIKeySPGFEOFVTSGUPN-UHFFFAOYSA-N
XLogP3.98
TPSA59.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.04
LogP ≤ 53.98
H-Bond Donors ≤ 51
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'}

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Related Compounds

4-[4-[4-(4-chlorophenyl)-1-imidazol-1-ylbutan-2-yl]oxyphenyl]-N,N-dimethylpiperazine-1-carbothioamide
CID 54008561
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
4-(4-methoxyphenyl)piperazine-1-carbothioamide
CID 87704248
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
1-[4-(4-chlorophenyl)-2-(2,3,6-trichlorophenyl)sulfanylbutyl]imidazole
CID 162180732
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-[4-(4-chlorophenyl)-2-(2,4,6-trichlorophenyl)sulfanylbutyl]imidazole;nitric acid
CID 172777535
1-[4-(2,4-dichlorophenyl)-2-(2-methoxyphenoxy)butyl]imidazole
CID 70506825

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-(4-chlorophenyl)-1-imidazol-1-ylbutan-2-yl]oxyphenyl]piperazine-1-carbothioamide?
The IUPAC name of 4-[4-[4-(4-chlorophenyl)-1-imidazol-1-ylbutan-2-yl]oxyphenyl]piperazine-1-carbothioamide (CID 54317488) is 4-[4-[4-(4-chlorophenyl)-1-imidazol-1-ylbutan-2-yl]oxyphenyl]piperazine-1-carbothioamide.
What is the SMILES notation for 4-[4-[4-(4-chlorophenyl)-1-imidazol-1-ylbutan-2-yl]oxyphenyl]piperazine-1-carbothioamide?
The canonical SMILES for 4-[4-[4-(4-chlorophenyl)-1-imidazol-1-ylbutan-2-yl]oxyphenyl]piperazine-1-carbothioamide is NC(=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]piperazine-1-carbothioamide?
The InChIKey is SPGFEOFVTSGUPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28ClN5OS/c25-20-4-1-19(2-5-20)3-8-23(17-28-12-11-27-18-28)31-22-9-6-21(7-10-22)29-13-15-30(16-14-29)24(26)32/h1-2,4-7,9-12,18,23H,3,8,13-17H2,(H2,26,32).
What are the key properties of 4-[4-[4-(4-chlorophenyl)-1-imidazol-1-ylbutan-2-yl]oxyphenyl]piperazine-1-carbothioamide?
4-[4-[4-(4-chlorophenyl)-1-imidazol-1-ylbutan-2-yl]oxyphenyl]piperazine-1-carbothioamide has a molecular weight of 470.04 g/mol, XLogP of 3.98, 8 rotatable bonds, 1 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]piperazine-1-carbothioamide is sourced from PubChem (CID 54317488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).