4-[[5-(2-hydroxyacetyl)pyrimidin-2-yl]methyl]-N,4-diphenylpiperidine-1-carbothioamide

C25H26N4O2S — CID 157354563

IUPAC4-[[5-(2-hydroxyacetyl)pyrimidin-2-yl]methyl]-N,4-diphenylpiperidine-1-carbothioamide
SMILESO=C(CO)c1cnc(CC2(c3ccccc3)CCN(C(=S)Nc3ccccc3)CC2)nc1
InChIInChI=1S/C25H26N4O2S/c30-18-22(31)19-16-26-23(27-17-19)15-25(20-7-3-1-4-8-20)11-13-29(14-12-25)24(32)28-21-9-5-2-6-10-21/h1-10,16-17,30H,11-15,18H2,(H,28,32)
InChIKeyBHXWALGEQNPAGE-UHFFFAOYSA-N
MW446.58 g/mol
LogP3.62
Rot. Bonds6

About 4-[[5-(2-hydroxyacetyl)pyrimidin-2-yl]methyl]-N,4-diphenylpiperidine-1-carbothioamide

4-[[5-(2-hydroxyacetyl)pyrimidin-2-yl]methyl]-N,4-diphenylpiperidine-1-carbothioamide (PubChem CID 157354563) has the molecular formula C25H26N4O2S and a molecular weight of 446.58 g/mol. Its IUPAC name is 4-[[5-(2-hydroxyacetyl)pyrimidin-2-yl]methyl]-N,4-diphenylpiperidine-1-carbothioamide.

Molecular Properties

Compound Name4-[[5-(2-hydroxyacetyl)pyrimidin-2-yl]methyl]-N,4-diphenylpiperidine-1-carbothioamide
PubChem CID157354563
Molecular FormulaC25H26N4O2S
Molecular Weight446.58 g/mol
Exact Mass446.18
IUPAC Name4-[[5-(2-hydroxyacetyl)pyrimidin-2-yl]methyl]-N,4-diphenylpiperidine-1-carbothioamide
SMILESO=C(CO)c1cnc(CC2(c3ccccc3)CCN(C(=S)Nc3ccccc3)CC2)nc1
InChIInChI=1S/C25H26N4O2S/c30-18-22(31)19-16-26-23(27-17-19)15-25(20-7-3-1-4-8-20)11-13-29(14-12-25)24(32)28-21-9-5-2-6-10-21/h1-10,16-17,30H,11-15,18H2,(H,28,32)
InChIKeyBHXWALGEQNPAGE-UHFFFAOYSA-N
XLogP3.62
TPSA78.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.58
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-[[5-(2-hydroxyacetyl)pyrimidin-2-yl]methyl]-N,4-diphenylpiperidine-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-[[5-(2-hydroxyacetyl)pyrimidin-2-yl]methyl]-N,4-diphenylpiperidine-1-carbothioamide?
The IUPAC name of 4-[[5-(2-hydroxyacetyl)pyrimidin-2-yl]methyl]-N,4-diphenylpiperidine-1-carbothioamide (CID 157354563) is 4-[[5-(2-hydroxyacetyl)pyrimidin-2-yl]methyl]-N,4-diphenylpiperidine-1-carbothioamide.
What is the SMILES notation for 4-[[5-(2-hydroxyacetyl)pyrimidin-2-yl]methyl]-N,4-diphenylpiperidine-1-carbothioamide?
The canonical SMILES for 4-[[5-(2-hydroxyacetyl)pyrimidin-2-yl]methyl]-N,4-diphenylpiperidine-1-carbothioamide is O=C(CO)c1cnc(CC2(c3ccccc3)CCN(C(=S)Nc3ccccc3)CC2)nc1.
What is the InChIKey of 4-[[5-(2-hydroxyacetyl)pyrimidin-2-yl]methyl]-N,4-diphenylpiperidine-1-carbothioamide?
The InChIKey is BHXWALGEQNPAGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O2S/c30-18-22(31)19-16-26-23(27-17-19)15-25(20-7-3-1-4-8-20)11-13-29(14-12-25)24(32)28-21-9-5-2-6-10-21/h1-10,16-17,30H,11-15,18H2,(H,28,32).
What are the key properties of 4-[[5-(2-hydroxyacetyl)pyrimidin-2-yl]methyl]-N,4-diphenylpiperidine-1-carbothioamide?
4-[[5-(2-hydroxyacetyl)pyrimidin-2-yl]methyl]-N,4-diphenylpiperidine-1-carbothioamide has a molecular weight of 446.58 g/mol, XLogP of 3.62, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(2-hydroxyacetyl)pyrimidin-2-yl]methyl]-N,4-diphenylpiperidine-1-carbothioamide is sourced from PubChem (CID 157354563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).