4-[4-[benzenesulfonyl(1H-imidazol-5-ylmethyl)amino]phenyl]-N-(2-methylpropyl)piperazine-1-carbothioamide

C25H32N6O2S2 — CID 10185976

IUPAC4-[4-[benzenesulfonyl(1H-imidazol-5-ylmethyl)amino]phenyl]-N-(2-methylpropyl)piperazine-1-carbothioamide
SMILESCC(C)CNC(=S)N1CCN(c2ccc(N(Cc3cnc[nH]3)S(=O)(=O)c3ccccc3)cc2)CC1
InChIInChI=1S/C25H32N6O2S2/c1-20(2)16-27-25(34)30-14-12-29(13-15-30)22-8-10-23(11-9-22)31(18-21-17-26-19-28-21)35(32,33)24-6-4-3-5-7-24/h3-11,17,19-20H,12-16,18H2,1-2H3,(H,26,28)(H,27,34)
InChIKeyFFOXTNPFGAFLFN-UHFFFAOYSA-N
MW512.71 g/mol
LogP3.46
Rot. Bonds8

About 4-[4-[benzenesulfonyl(1H-imidazol-5-ylmethyl)amino]phenyl]-N-(2-methylpropyl)piperazine-1-carbothioamide

4-[4-[benzenesulfonyl(1H-imidazol-5-ylmethyl)amino]phenyl]-N-(2-methylpropyl)piperazine-1-carbothioamide (PubChem CID 10185976) has the molecular formula C25H32N6O2S2 and a molecular weight of 512.71 g/mol. Its IUPAC name is 4-[4-[benzenesulfonyl(1H-imidazol-5-ylmethyl)amino]phenyl]-N-(2-methylpropyl)piperazine-1-carbothioamide.

Molecular Properties

Compound Name4-[4-[benzenesulfonyl(1H-imidazol-5-ylmethyl)amino]phenyl]-N-(2-methylpropyl)piperazine-1-carbothioamide
PubChem CID10185976
Molecular FormulaC25H32N6O2S2
Molecular Weight512.71 g/mol
Exact Mass512.20
IUPAC Name4-[4-[benzenesulfonyl(1H-imidazol-5-ylmethyl)amino]phenyl]-N-(2-methylpropyl)piperazine-1-carbothioamide
SMILESCC(C)CNC(=S)N1CCN(c2ccc(N(Cc3cnc[nH]3)S(=O)(=O)c3ccccc3)cc2)CC1
InChIInChI=1S/C25H32N6O2S2/c1-20(2)16-27-25(34)30-14-12-29(13-15-30)22-8-10-23(11-9-22)31(18-21-17-26-19-28-21)35(32,33)24-6-4-3-5-7-24/h3-11,17,19-20H,12-16,18H2,1-2H3,(H,26,28)(H,27,34)
InChIKeyFFOXTNPFGAFLFN-UHFFFAOYSA-N
XLogP3.46
TPSA84.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.71
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-[2-(2-fluorophenyl)ethyl]-4-[4-(4-fluorophenyl)piperazin-1-yl]-N-(1H-imidazol-4-ylmethyl)benzenesulfonamide
CID 483308
N-(cyclohexylmethyl)-N-(1H-imidazol-4-ylmethyl)-4-[4-(2-pyridyl)piperazin-1-yl]benzenesulfonamide
CID 483310
N-(cyclohexylmethyl)-4-[4-(4-fluorophenyl)piperazin-1-yl]-N-(1H-imidazol-4-ylmethyl)benzenesulfonamide
CID 483311
N-(cyclohexylmethyl)-N-(1H-imidazol-4-ylmethyl)-4-[[4-(2-pyridyl)piperazin-1-yl]methyl]benzenesulfonamide
CID 483315
N-(2,4-dimethylpentan-3-yl)-N-(1H-imidazol-5-ylmethyl)-4-(pentan-3-ylamino)benzenesulfonamide
CID 44325020
N-(2,4-dimethylpentan-3-yl)-4-[4-(4-fluorophenyl)piperazin-1-yl]-N-(1H-imidazol-5-ylmethyl)benzenesulfonamide
CID 44325395
1-(1H-imidazol-5-ylsulfonyl)-4-phenylpiperazine
CID 11957294
4-amino-N-[2-(1H-imidazol-5-yl)ethyl]benzenesulfonamide
CID 4130652
4-{4-[Benzenesulfonyl-(3H-imidazol-4-ylmethyl)-amino]-phenyl}-piperazine-1-carbothioic acid cyclohexylamide
CID 10280400
4-{4-[Benzenesulfonyl-(3H-imidazol-4-ylmethyl)-amino]-phenyl}-piperazine-1-carbothioic acid benzylamide
CID 10280695
4-{4-[Benzenesulfonyl-(3H-imidazol-4-ylmethyl)-amino]-phenyl}-piperazine-1-carbothioic acid cyclohexylmethyl-amide
CID 10302857
4-(1,2-Dimethylimidazol-5-yl)-2-[4-(N-methylsulphamoyl)anilino]pyrimidine
CID 22273530

Frequently Asked Questions

What is the IUPAC name of 4-[4-[benzenesulfonyl(1H-imidazol-5-ylmethyl)amino]phenyl]-N-(2-methylpropyl)piperazine-1-carbothioamide?
The IUPAC name of 4-[4-[benzenesulfonyl(1H-imidazol-5-ylmethyl)amino]phenyl]-N-(2-methylpropyl)piperazine-1-carbothioamide (CID 10185976) is 4-[4-[benzenesulfonyl(1H-imidazol-5-ylmethyl)amino]phenyl]-N-(2-methylpropyl)piperazine-1-carbothioamide.
What is the SMILES notation for 4-[4-[benzenesulfonyl(1H-imidazol-5-ylmethyl)amino]phenyl]-N-(2-methylpropyl)piperazine-1-carbothioamide?
The canonical SMILES for 4-[4-[benzenesulfonyl(1H-imidazol-5-ylmethyl)amino]phenyl]-N-(2-methylpropyl)piperazine-1-carbothioamide is CC(C)CNC(=S)N1CCN(c2ccc(N(Cc3cnc[nH]3)S(=O)(=O)c3ccccc3)cc2)CC1.
What is the InChIKey of 4-[4-[benzenesulfonyl(1H-imidazol-5-ylmethyl)amino]phenyl]-N-(2-methylpropyl)piperazine-1-carbothioamide?
The InChIKey is FFOXTNPFGAFLFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N6O2S2/c1-20(2)16-27-25(34)30-14-12-29(13-15-30)22-8-10-23(11-9-22)31(18-21-17-26-19-28-21)35(32,33)24-6-4-3-5-7-24/h3-11,17,19-20H,12-16,18H2,1-2H3,(H,26,28)(H,27,34).
What are the key properties of 4-[4-[benzenesulfonyl(1H-imidazol-5-ylmethyl)amino]phenyl]-N-(2-methylpropyl)piperazine-1-carbothioamide?
4-[4-[benzenesulfonyl(1H-imidazol-5-ylmethyl)amino]phenyl]-N-(2-methylpropyl)piperazine-1-carbothioamide has a molecular weight of 512.71 g/mol, XLogP of 3.46, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[benzenesulfonyl(1H-imidazol-5-ylmethyl)amino]phenyl]-N-(2-methylpropyl)piperazine-1-carbothioamide is sourced from PubChem (CID 10185976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).