4-[hydroxy(diphenyl)methyl]-N-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]piperidine-1-carbothioamide

C28H28N4O2S — CID 90316767

IUPAC4-[hydroxy(diphenyl)methyl]-N-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]piperidine-1-carbothioamide
SMILESCc1nc(-c2ccc(NC(=S)N3CCC(C(O)(c4ccccc4)c4ccccc4)CC3)cc2)no1
InChIInChI=1S/C28H28N4O2S/c1-20-29-26(31-34-20)21-12-14-25(15-13-21)30-27(35)32-18-16-24(17-19-32)28(33,22-8-4-2-5-9-22)23-10-6-3-7-11-23/h2-15,24,33H,16-19H2,1H3,(H,30,35)
InChIKeyPYSVXBNTFWAUCH-UHFFFAOYSA-N
MW484.63 g/mol
LogP5.39
Rot. Bonds5

About 4-[hydroxy(diphenyl)methyl]-N-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]piperidine-1-carbothioamide

4-[hydroxy(diphenyl)methyl]-N-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]piperidine-1-carbothioamide (PubChem CID 90316767) has the molecular formula C28H28N4O2S and a molecular weight of 484.63 g/mol. Its IUPAC name is 4-[hydroxy(diphenyl)methyl]-N-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]piperidine-1-carbothioamide.

Molecular Properties

Compound Name4-[hydroxy(diphenyl)methyl]-N-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]piperidine-1-carbothioamide
PubChem CID90316767
Molecular FormulaC28H28N4O2S
Molecular Weight484.63 g/mol
Exact Mass484.19
IUPAC Name4-[hydroxy(diphenyl)methyl]-N-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]piperidine-1-carbothioamide
SMILESCc1nc(-c2ccc(NC(=S)N3CCC(C(O)(c4ccccc4)c4ccccc4)CC3)cc2)no1
InChIInChI=1S/C28H28N4O2S/c1-20-29-26(31-34-20)21-12-14-25(15-13-21)30-27(35)32-18-16-24(17-19-32)28(33,22-8-4-2-5-9-22)23-10-6-3-7-11-23/h2-15,24,33H,16-19H2,1H3,(H,30,35)
InChIKeyPYSVXBNTFWAUCH-UHFFFAOYSA-N
XLogP5.39
TPSA74.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.63
LogP ≤ 55.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[hydroxy(diphenyl)methyl]-N-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]piperidine-1-carbothioamide?
The IUPAC name of 4-[hydroxy(diphenyl)methyl]-N-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]piperidine-1-carbothioamide (CID 90316767) is 4-[hydroxy(diphenyl)methyl]-N-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]piperidine-1-carbothioamide.
What is the SMILES notation for 4-[hydroxy(diphenyl)methyl]-N-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]piperidine-1-carbothioamide?
The canonical SMILES for 4-[hydroxy(diphenyl)methyl]-N-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]piperidine-1-carbothioamide is Cc1nc(-c2ccc(NC(=S)N3CCC(C(O)(c4ccccc4)c4ccccc4)CC3)cc2)no1.
What is the InChIKey of 4-[hydroxy(diphenyl)methyl]-N-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]piperidine-1-carbothioamide?
The InChIKey is PYSVXBNTFWAUCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N4O2S/c1-20-29-26(31-34-20)21-12-14-25(15-13-21)30-27(35)32-18-16-24(17-19-32)28(33,22-8-4-2-5-9-22)23-10-6-3-7-11-23/h2-15,24,33H,16-19H2,1H3,(H,30,35).
What are the key properties of 4-[hydroxy(diphenyl)methyl]-N-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]piperidine-1-carbothioamide?
4-[hydroxy(diphenyl)methyl]-N-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]piperidine-1-carbothioamide has a molecular weight of 484.63 g/mol, XLogP of 5.39, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[hydroxy(diphenyl)methyl]-N-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]piperidine-1-carbothioamide is sourced from PubChem (CID 90316767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).