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

C27H34N6O2S2 — CID 10280400

IUPAC4-[4-[benzenesulfonyl(1H-imidazol-5-ylmethyl)amino]phenyl]-N-cyclohexylpiperazine-1-carbothioamide
SMILESO=S(=O)(c1ccccc1)N(Cc1cnc[nH]1)c1ccc(N2CCN(C(=S)NC3CCCCC3)CC2)cc1
InChIInChI=1S/C27H34N6O2S2/c34-37(35,26-9-5-2-6-10-26)33(20-23-19-28-21-29-23)25-13-11-24(12-14-25)31-15-17-32(18-16-31)27(36)30-22-7-3-1-4-8-22/h2,5-6,9-14,19,21-22H,1,3-4,7-8,15-18,20H2,(H,28,29)(H,30,36)
InChIKeyLVBJKKCATZCUBD-UHFFFAOYSA-N
MW538.74 g/mol
LogP4.13
Rot. Bonds7

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

4-[4-[benzenesulfonyl(1H-imidazol-5-ylmethyl)amino]phenyl]-N-cyclohexylpiperazine-1-carbothioamide (PubChem CID 10280400) has the molecular formula C27H34N6O2S2 and a molecular weight of 538.74 g/mol. Its IUPAC name is 4-[4-[benzenesulfonyl(1H-imidazol-5-ylmethyl)amino]phenyl]-N-cyclohexylpiperazine-1-carbothioamide.

Molecular Properties

Compound Name4-[4-[benzenesulfonyl(1H-imidazol-5-ylmethyl)amino]phenyl]-N-cyclohexylpiperazine-1-carbothioamide
PubChem CID10280400
Molecular FormulaC27H34N6O2S2
Molecular Weight538.74 g/mol
Exact Mass538.22
IUPAC Name4-[4-[benzenesulfonyl(1H-imidazol-5-ylmethyl)amino]phenyl]-N-cyclohexylpiperazine-1-carbothioamide
SMILESO=S(=O)(c1ccccc1)N(Cc1cnc[nH]1)c1ccc(N2CCN(C(=S)NC3CCCCC3)CC2)cc1
InChIInChI=1S/C27H34N6O2S2/c34-37(35,26-9-5-2-6-10-26)33(20-23-19-28-21-29-23)25-13-11-24(12-14-25)31-15-17-32(18-16-31)27(36)30-22-7-3-1-4-8-22/h2,5-6,9-14,19,21-22H,1,3-4,7-8,15-18,20H2,(H,28,29)(H,30,36)
InChIKeyLVBJKKCATZCUBD-UHFFFAOYSA-N
XLogP4.13
TPSA84.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.74
LogP ≤ 54.13
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'}

Analyze 4-[4-[benzenesulfonyl(1H-imidazol-5-ylmethyl)amino]phenyl]-N-cyclohexylpiperazine-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

Frequently Asked Questions

What is the IUPAC name of 4-[4-[benzenesulfonyl(1H-imidazol-5-ylmethyl)amino]phenyl]-N-cyclohexylpiperazine-1-carbothioamide?
The IUPAC name of 4-[4-[benzenesulfonyl(1H-imidazol-5-ylmethyl)amino]phenyl]-N-cyclohexylpiperazine-1-carbothioamide (CID 10280400) is 4-[4-[benzenesulfonyl(1H-imidazol-5-ylmethyl)amino]phenyl]-N-cyclohexylpiperazine-1-carbothioamide.
What is the SMILES notation for 4-[4-[benzenesulfonyl(1H-imidazol-5-ylmethyl)amino]phenyl]-N-cyclohexylpiperazine-1-carbothioamide?
The canonical SMILES for 4-[4-[benzenesulfonyl(1H-imidazol-5-ylmethyl)amino]phenyl]-N-cyclohexylpiperazine-1-carbothioamide is O=S(=O)(c1ccccc1)N(Cc1cnc[nH]1)c1ccc(N2CCN(C(=S)NC3CCCCC3)CC2)cc1.
What is the InChIKey of 4-[4-[benzenesulfonyl(1H-imidazol-5-ylmethyl)amino]phenyl]-N-cyclohexylpiperazine-1-carbothioamide?
The InChIKey is LVBJKKCATZCUBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N6O2S2/c34-37(35,26-9-5-2-6-10-26)33(20-23-19-28-21-29-23)25-13-11-24(12-14-25)31-15-17-32(18-16-31)27(36)30-22-7-3-1-4-8-22/h2,5-6,9-14,19,21-22H,1,3-4,7-8,15-18,20H2,(H,28,29)(H,30,36).
What are the key properties of 4-[4-[benzenesulfonyl(1H-imidazol-5-ylmethyl)amino]phenyl]-N-cyclohexylpiperazine-1-carbothioamide?
4-[4-[benzenesulfonyl(1H-imidazol-5-ylmethyl)amino]phenyl]-N-cyclohexylpiperazine-1-carbothioamide has a molecular weight of 538.74 g/mol, XLogP of 4.13, 7 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-cyclohexylpiperazine-1-carbothioamide is sourced from PubChem (CID 10280400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).