N,N-diethyl-4-[[4-[hydroxy(diphenyl)methyl]piperidine-1-carbothioyl]amino]benzamide

C30H35N3O2S — CID 70689960

IUPACN,N-diethyl-4-[[4-[hydroxy(diphenyl)methyl]piperidine-1-carbothioyl]amino]benzamide
SMILESCCN(CC)C(=O)c1ccc(NC(=S)N2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1
InChIInChI=1S/C30H35N3O2S/c1-3-32(4-2)28(34)23-15-17-27(18-16-23)31-29(36)33-21-19-26(20-22-33)30(35,24-11-7-5-8-12-24)25-13-9-6-10-14-25/h5-18,26,35H,3-4,19-22H2,1-2H3,(H,31,36)
InChIKeyLKYSMBWPWGHSAN-UHFFFAOYSA-N
MW501.70 g/mol
LogP5.51
Rot. Bonds7

About N,N-diethyl-4-[[4-[hydroxy(diphenyl)methyl]piperidine-1-carbothioyl]amino]benzamide

N,N-diethyl-4-[[4-[hydroxy(diphenyl)methyl]piperidine-1-carbothioyl]amino]benzamide (PubChem CID 70689960) has the molecular formula C30H35N3O2S and a molecular weight of 501.70 g/mol. Its IUPAC name is N,N-diethyl-4-[[4-[hydroxy(diphenyl)methyl]piperidine-1-carbothioyl]amino]benzamide.

Molecular Properties

Compound NameN,N-diethyl-4-[[4-[hydroxy(diphenyl)methyl]piperidine-1-carbothioyl]amino]benzamide
PubChem CID70689960
Molecular FormulaC30H35N3O2S
Molecular Weight501.70 g/mol
Exact Mass501.24
IUPAC NameN,N-diethyl-4-[[4-[hydroxy(diphenyl)methyl]piperidine-1-carbothioyl]amino]benzamide
SMILESCCN(CC)C(=O)c1ccc(NC(=S)N2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1
InChIInChI=1S/C30H35N3O2S/c1-3-32(4-2)28(34)23-15-17-27(18-16-23)31-29(36)33-21-19-26(20-22-33)30(35,24-11-7-5-8-12-24)25-13-9-6-10-14-25/h5-18,26,35H,3-4,19-22H2,1-2H3,(H,31,36)
InChIKeyLKYSMBWPWGHSAN-UHFFFAOYSA-N
XLogP5.51
TPSA55.81 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.70
LogP ≤ 55.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 N,N-diethyl-4-[[4-[hydroxy(diphenyl)methyl]piperidine-1-carbothioyl]amino]benzamide?
The IUPAC name of N,N-diethyl-4-[[4-[hydroxy(diphenyl)methyl]piperidine-1-carbothioyl]amino]benzamide (CID 70689960) is N,N-diethyl-4-[[4-[hydroxy(diphenyl)methyl]piperidine-1-carbothioyl]amino]benzamide.
What is the SMILES notation for N,N-diethyl-4-[[4-[hydroxy(diphenyl)methyl]piperidine-1-carbothioyl]amino]benzamide?
The canonical SMILES for N,N-diethyl-4-[[4-[hydroxy(diphenyl)methyl]piperidine-1-carbothioyl]amino]benzamide is CCN(CC)C(=O)c1ccc(NC(=S)N2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1.
What is the InChIKey of N,N-diethyl-4-[[4-[hydroxy(diphenyl)methyl]piperidine-1-carbothioyl]amino]benzamide?
The InChIKey is LKYSMBWPWGHSAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N3O2S/c1-3-32(4-2)28(34)23-15-17-27(18-16-23)31-29(36)33-21-19-26(20-22-33)30(35,24-11-7-5-8-12-24)25-13-9-6-10-14-25/h5-18,26,35H,3-4,19-22H2,1-2H3,(H,31,36).
What are the key properties of N,N-diethyl-4-[[4-[hydroxy(diphenyl)methyl]piperidine-1-carbothioyl]amino]benzamide?
N,N-diethyl-4-[[4-[hydroxy(diphenyl)methyl]piperidine-1-carbothioyl]amino]benzamide has a molecular weight of 501.70 g/mol, XLogP of 5.51, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-4-[[4-[hydroxy(diphenyl)methyl]piperidine-1-carbothioyl]amino]benzamide is sourced from PubChem (CID 70689960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).