4-[hydroxy(diphenyl)methyl]-N-(4-pyrrolidin-1-ylsulfonylphenyl)piperidine-1-carbothioamide

C29H33N3O3S2 — CID 70696288

IUPAC4-[hydroxy(diphenyl)methyl]-N-(4-pyrrolidin-1-ylsulfonylphenyl)piperidine-1-carbothioamide
SMILESO=S(=O)(c1ccc(NC(=S)N2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1)N1CCCC1
InChIInChI=1S/C29H33N3O3S2/c33-29(23-9-3-1-4-10-23,24-11-5-2-6-12-24)25-17-21-31(22-18-25)28(36)30-26-13-15-27(16-14-26)37(34,35)32-19-7-8-20-32/h1-6,9-16,25,33H,7-8,17-22H2,(H,30,36)
InChIKeyLFQFACOQINGVSW-UHFFFAOYSA-N
MW535.74 g/mol
LogP4.82
Rot. Bonds6

About 4-[hydroxy(diphenyl)methyl]-N-(4-pyrrolidin-1-ylsulfonylphenyl)piperidine-1-carbothioamide

4-[hydroxy(diphenyl)methyl]-N-(4-pyrrolidin-1-ylsulfonylphenyl)piperidine-1-carbothioamide (PubChem CID 70696288) has the molecular formula C29H33N3O3S2 and a molecular weight of 535.74 g/mol. Its IUPAC name is 4-[hydroxy(diphenyl)methyl]-N-(4-pyrrolidin-1-ylsulfonylphenyl)piperidine-1-carbothioamide.

Molecular Properties

Compound Name4-[hydroxy(diphenyl)methyl]-N-(4-pyrrolidin-1-ylsulfonylphenyl)piperidine-1-carbothioamide
PubChem CID70696288
Molecular FormulaC29H33N3O3S2
Molecular Weight535.74 g/mol
Exact Mass535.20
IUPAC Name4-[hydroxy(diphenyl)methyl]-N-(4-pyrrolidin-1-ylsulfonylphenyl)piperidine-1-carbothioamide
SMILESO=S(=O)(c1ccc(NC(=S)N2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1)N1CCCC1
InChIInChI=1S/C29H33N3O3S2/c33-29(23-9-3-1-4-10-23,24-11-5-2-6-12-24)25-17-21-31(22-18-25)28(36)30-26-13-15-27(16-14-26)37(34,35)32-19-7-8-20-32/h1-6,9-16,25,33H,7-8,17-22H2,(H,30,36)
InChIKeyLFQFACOQINGVSW-UHFFFAOYSA-N
XLogP4.82
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.74
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[(Dimethylamino)sulfonyl]phenyl]-4-(hydroxydiphenylmethyl)-1-piperidinecarbothioamide
CID 66561564
4-[hydroxy(diphenyl)methyl]-N-(4-propylphenyl)piperidine-1-carbothioamide
CID 70681544
N-[4-(diethylsulfamoyl)phenyl]-4-[hydroxy(diphenyl)methyl]piperidine-1-carbothioamide
CID 70681546
N-[4-(dimethylsulfamoyl)phenyl]-4-(hydroxy-phenyl-thiophen-3-ylmethyl)piperidine-1-carbothioamide
CID 70681552
N-[4-(ethylsulfamoyl)phenyl]-4-[hydroxy(diphenyl)methyl]piperidine-1-carbothioamide
CID 70687925
N-[4-(dimethylamino)phenyl]-4-[hydroxy(diphenyl)methyl]piperidine-1-carbothioamide
CID 70689958
4-[hydroxy(diphenyl)methyl]-N-(4-piperidin-1-ylphenyl)piperidine-1-carbothioamide
CID 70683659
N-[4-(dimethylsulfamoyl)phenyl]-4-[(4-fluorophenyl)-hydroxy-phenylmethyl]piperidine-1-carbothioamide
CID 70685808
N-[4-(diethylamino)phenyl]-4-[hydroxy(diphenyl)methyl]piperidine-1-carbothioamide
CID 70689959
N-(4-fluorophenyl)-4-[hydroxy(diphenyl)methyl]-1-piperidinecarbothioamide
CID 1934050
4-[hydroxy(diphenyl)methyl]-N-(4-pyrrolidin-1-ylphenyl)piperidine-1-carbothioamide
CID 70683658
4-[hydroxy(diphenyl)methyl]-N-phenylpiperidine-1-carbothioamide
CID 1282172

Frequently Asked Questions

What is the IUPAC name of 4-[hydroxy(diphenyl)methyl]-N-(4-pyrrolidin-1-ylsulfonylphenyl)piperidine-1-carbothioamide?
The IUPAC name of 4-[hydroxy(diphenyl)methyl]-N-(4-pyrrolidin-1-ylsulfonylphenyl)piperidine-1-carbothioamide (CID 70696288) is 4-[hydroxy(diphenyl)methyl]-N-(4-pyrrolidin-1-ylsulfonylphenyl)piperidine-1-carbothioamide.
What is the SMILES notation for 4-[hydroxy(diphenyl)methyl]-N-(4-pyrrolidin-1-ylsulfonylphenyl)piperidine-1-carbothioamide?
The canonical SMILES for 4-[hydroxy(diphenyl)methyl]-N-(4-pyrrolidin-1-ylsulfonylphenyl)piperidine-1-carbothioamide is O=S(=O)(c1ccc(NC(=S)N2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1)N1CCCC1.
What is the InChIKey of 4-[hydroxy(diphenyl)methyl]-N-(4-pyrrolidin-1-ylsulfonylphenyl)piperidine-1-carbothioamide?
The InChIKey is LFQFACOQINGVSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N3O3S2/c33-29(23-9-3-1-4-10-23,24-11-5-2-6-12-24)25-17-21-31(22-18-25)28(36)30-26-13-15-27(16-14-26)37(34,35)32-19-7-8-20-32/h1-6,9-16,25,33H,7-8,17-22H2,(H,30,36).
What are the key properties of 4-[hydroxy(diphenyl)methyl]-N-(4-pyrrolidin-1-ylsulfonylphenyl)piperidine-1-carbothioamide?
4-[hydroxy(diphenyl)methyl]-N-(4-pyrrolidin-1-ylsulfonylphenyl)piperidine-1-carbothioamide has a molecular weight of 535.74 g/mol, XLogP of 4.82, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[hydroxy(diphenyl)methyl]-N-(4-pyrrolidin-1-ylsulfonylphenyl)piperidine-1-carbothioamide is sourced from PubChem (CID 70696288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).