4-[4-[(4-cyanophenyl)sulfonyl-(1H-imidazol-5-ylmethyl)amino]phenyl]-N-cyclohexylpiperidine-1-carbothioamide

C29H34N6O2S2 — CID 10209837

IUPAC4-[4-[(4-cyanophenyl)sulfonyl-(1H-imidazol-5-ylmethyl)amino]phenyl]-N-cyclohexylpiperidine-1-carbothioamide
SMILESN#Cc1ccc(S(=O)(=O)N(Cc2cnc[nH]2)c2ccc(C3CCN(C(=S)NC4CCCCC4)CC3)cc2)cc1
InChIInChI=1S/C29H34N6O2S2/c30-18-22-6-12-28(13-7-22)39(36,37)35(20-26-19-31-21-32-26)27-10-8-23(9-11-27)24-14-16-34(17-15-24)29(38)33-25-4-2-1-3-5-25/h6-13,19,21,24-25H,1-5,14-17,20H2,(H,31,32)(H,33,38)
InChIKeyVKYCGLMUZDTYPU-UHFFFAOYSA-N
MW562.77 g/mol
LogP5.06
Rot. Bonds7

About 4-[4-[(4-cyanophenyl)sulfonyl-(1H-imidazol-5-ylmethyl)amino]phenyl]-N-cyclohexylpiperidine-1-carbothioamide

4-[4-[(4-cyanophenyl)sulfonyl-(1H-imidazol-5-ylmethyl)amino]phenyl]-N-cyclohexylpiperidine-1-carbothioamide (PubChem CID 10209837) has the molecular formula C29H34N6O2S2 and a molecular weight of 562.77 g/mol. Its IUPAC name is 4-[4-[(4-cyanophenyl)sulfonyl-(1H-imidazol-5-ylmethyl)amino]phenyl]-N-cyclohexylpiperidine-1-carbothioamide.

Molecular Properties

Compound Name4-[4-[(4-cyanophenyl)sulfonyl-(1H-imidazol-5-ylmethyl)amino]phenyl]-N-cyclohexylpiperidine-1-carbothioamide
PubChem CID10209837
Molecular FormulaC29H34N6O2S2
Molecular Weight562.77 g/mol
Exact Mass562.22
IUPAC Name4-[4-[(4-cyanophenyl)sulfonyl-(1H-imidazol-5-ylmethyl)amino]phenyl]-N-cyclohexylpiperidine-1-carbothioamide
SMILESN#Cc1ccc(S(=O)(=O)N(Cc2cnc[nH]2)c2ccc(C3CCN(C(=S)NC4CCCCC4)CC3)cc2)cc1
InChIInChI=1S/C29H34N6O2S2/c30-18-22-6-12-28(13-7-22)39(36,37)35(20-26-19-31-21-32-26)27-10-8-23(9-11-27)24-14-16-34(17-15-24)29(38)33-25-4-2-1-3-5-25/h6-13,19,21,24-25H,1-5,14-17,20H2,(H,31,32)(H,33,38)
InChIKeyVKYCGLMUZDTYPU-UHFFFAOYSA-N
XLogP5.06
TPSA105.12 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.77
LogP ≤ 55.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-cyclohexyl-4-(1H-imidazol-5-yl)piperidine-1-carbothioamide;methane
CID 172873053
4-[4-[benzenesulfonyl(1H-imidazol-5-ylmethyl)amino]phenyl]-N-(3-cyanophenyl)piperazine-1-carboxamide
CID 91301544
3-(4-cyano-N-methylsulfonylanilino)-N-cyclopentylpropanamide
CID 113146938
4-(1H-imidazol-5-yl)-N-methyl-N-(4-methylsulfonylphenyl)piperidine-1-carboxamide
CID 100641520
N-cyclohexyl-4-(4-ethoxyphenyl)sulfonylpiperazine-1-carbothioamide
CID 8745095
4-[1-(oxirane-2-carbonyl)piperidin-4-yl]benzonitrile
CID 154880231
N-cycloheptyl-2-(N-(4-fluorophenyl)sulfonylanilino)acetamide
CID 2982325
N-(6-cyano-1,3-benzothiazol-2-yl)-N-(1H-imidazol-5-ylmethyl)cyclohexanecarboxamide
CID 162380401
1-(4-cyanophenyl)-3-cyclohexyl-1-methylurea
CID 62981204
2-[N-(benzenesulfonyl)anilino]-N-cyclohexylacetamide
CID 555477
N-cyclopentyl-2-(N-(4-fluorophenyl)sulfonyl-4-methylanilino)acetamide
CID 1109471
N-cyclopentyl-2-(4-fluoro-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 1102315

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(4-cyanophenyl)sulfonyl-(1H-imidazol-5-ylmethyl)amino]phenyl]-N-cyclohexylpiperidine-1-carbothioamide?
The IUPAC name of 4-[4-[(4-cyanophenyl)sulfonyl-(1H-imidazol-5-ylmethyl)amino]phenyl]-N-cyclohexylpiperidine-1-carbothioamide (CID 10209837) is 4-[4-[(4-cyanophenyl)sulfonyl-(1H-imidazol-5-ylmethyl)amino]phenyl]-N-cyclohexylpiperidine-1-carbothioamide.
What is the SMILES notation for 4-[4-[(4-cyanophenyl)sulfonyl-(1H-imidazol-5-ylmethyl)amino]phenyl]-N-cyclohexylpiperidine-1-carbothioamide?
The canonical SMILES for 4-[4-[(4-cyanophenyl)sulfonyl-(1H-imidazol-5-ylmethyl)amino]phenyl]-N-cyclohexylpiperidine-1-carbothioamide is N#Cc1ccc(S(=O)(=O)N(Cc2cnc[nH]2)c2ccc(C3CCN(C(=S)NC4CCCCC4)CC3)cc2)cc1.
What is the InChIKey of 4-[4-[(4-cyanophenyl)sulfonyl-(1H-imidazol-5-ylmethyl)amino]phenyl]-N-cyclohexylpiperidine-1-carbothioamide?
The InChIKey is VKYCGLMUZDTYPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N6O2S2/c30-18-22-6-12-28(13-7-22)39(36,37)35(20-26-19-31-21-32-26)27-10-8-23(9-11-27)24-14-16-34(17-15-24)29(38)33-25-4-2-1-3-5-25/h6-13,19,21,24-25H,1-5,14-17,20H2,(H,31,32)(H,33,38).
What are the key properties of 4-[4-[(4-cyanophenyl)sulfonyl-(1H-imidazol-5-ylmethyl)amino]phenyl]-N-cyclohexylpiperidine-1-carbothioamide?
4-[4-[(4-cyanophenyl)sulfonyl-(1H-imidazol-5-ylmethyl)amino]phenyl]-N-cyclohexylpiperidine-1-carbothioamide has a molecular weight of 562.77 g/mol, XLogP of 5.06, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(4-cyanophenyl)sulfonyl-(1H-imidazol-5-ylmethyl)amino]phenyl]-N-cyclohexylpiperidine-1-carbothioamide is sourced from PubChem (CID 10209837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).