N-benzhydryl-4-[3-[3-[cyclohexyl(ethyl)amino]propyl]-2-oxobenzimidazol-1-yl]piperidine-1-carbothioamide

C37H47N5OS — CID 20605960

IUPACN-benzhydryl-4-[3-[3-[cyclohexyl(ethyl)amino]propyl]-2-oxobenzimidazol-1-yl]piperidine-1-carbothioamide
SMILESCCN(CCCn1c(=O)n(C2CCN(C(=S)NC(c3ccccc3)c3ccccc3)CC2)c2ccccc21)C1CCCCC1
InChIInChI=1S/C37H47N5OS/c1-2-39(31-19-10-5-11-20-31)25-14-26-41-33-21-12-13-22-34(33)42(37(41)43)32-23-27-40(28-24-32)36(44)38-35(29-15-6-3-7-16-29)30-17-8-4-9-18-30/h3-4,6-9,12-13,15-18,21-22,31-32,35H,2,5,10-11,14,19-20,23-28H2,1H3,(H,38,44)
InChIKeyDYGACZGWQZXFEB-UHFFFAOYSA-N
MW609.88 g/mol
LogP7.15
Rot. Bonds10

About N-benzhydryl-4-[3-[3-[cyclohexyl(ethyl)amino]propyl]-2-oxobenzimidazol-1-yl]piperidine-1-carbothioamide

N-benzhydryl-4-[3-[3-[cyclohexyl(ethyl)amino]propyl]-2-oxobenzimidazol-1-yl]piperidine-1-carbothioamide (PubChem CID 20605960) has the molecular formula C37H47N5OS and a molecular weight of 609.88 g/mol. Its IUPAC name is N-benzhydryl-4-[3-[3-[cyclohexyl(ethyl)amino]propyl]-2-oxobenzimidazol-1-yl]piperidine-1-carbothioamide.

Molecular Properties

Compound NameN-benzhydryl-4-[3-[3-[cyclohexyl(ethyl)amino]propyl]-2-oxobenzimidazol-1-yl]piperidine-1-carbothioamide
PubChem CID20605960
Molecular FormulaC37H47N5OS
Molecular Weight609.88 g/mol
Exact Mass609.35
IUPAC NameN-benzhydryl-4-[3-[3-[cyclohexyl(ethyl)amino]propyl]-2-oxobenzimidazol-1-yl]piperidine-1-carbothioamide
SMILESCCN(CCCn1c(=O)n(C2CCN(C(=S)NC(c3ccccc3)c3ccccc3)CC2)c2ccccc21)C1CCCCC1
InChIInChI=1S/C37H47N5OS/c1-2-39(31-19-10-5-11-20-31)25-14-26-41-33-21-12-13-22-34(33)42(37(41)43)32-23-27-40(28-24-32)36(44)38-35(29-15-6-3-7-16-29)30-17-8-4-9-18-30/h3-4,6-9,12-13,15-18,21-22,31-32,35H,2,5,10-11,14,19-20,23-28H2,1H3,(H,38,44)
InChIKeyDYGACZGWQZXFEB-UHFFFAOYSA-N
XLogP7.15
TPSA45.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.88
LogP ≤ 57.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Pimozide
CID 16362
Oxatomide
CID 4615
1-((2R,6S,9aR)-6-Phenyl-octahydro-quinolizin-2-yl)-1,3-dihydro-benzoimidazol-2-one
CID 10066285
Tbpb
CID 10092649
2H-Benzimidazol-2-one, 1,3-dihydro-1-(phenylmethyl)-4-(1-piperazinyl)-
CID 11587610
Orphine
CID 21262767
Benzimidazolone scaffold, 8b
CID 42618254
Benzimidazolone scaffold, 8e
CID 42618257
Benzimidazolone scaffold, 8f
CID 42618258
Fluorphine
CID 145964378
1,3-Dihydro-1-[1-(phenylmethyl)-4-piperidinyl]-2H-benzimidazol-2-one
CID 416359
3-[4-(4-benzhydrylpiperazin-1-yl)butyl]-1H-benzimidazol-2-one
CID 10026271

Frequently Asked Questions

What is the IUPAC name of N-benzhydryl-4-[3-[3-[cyclohexyl(ethyl)amino]propyl]-2-oxobenzimidazol-1-yl]piperidine-1-carbothioamide?
The IUPAC name of N-benzhydryl-4-[3-[3-[cyclohexyl(ethyl)amino]propyl]-2-oxobenzimidazol-1-yl]piperidine-1-carbothioamide (CID 20605960) is N-benzhydryl-4-[3-[3-[cyclohexyl(ethyl)amino]propyl]-2-oxobenzimidazol-1-yl]piperidine-1-carbothioamide.
What is the SMILES notation for N-benzhydryl-4-[3-[3-[cyclohexyl(ethyl)amino]propyl]-2-oxobenzimidazol-1-yl]piperidine-1-carbothioamide?
The canonical SMILES for N-benzhydryl-4-[3-[3-[cyclohexyl(ethyl)amino]propyl]-2-oxobenzimidazol-1-yl]piperidine-1-carbothioamide is CCN(CCCn1c(=O)n(C2CCN(C(=S)NC(c3ccccc3)c3ccccc3)CC2)c2ccccc21)C1CCCCC1.
What is the InChIKey of N-benzhydryl-4-[3-[3-[cyclohexyl(ethyl)amino]propyl]-2-oxobenzimidazol-1-yl]piperidine-1-carbothioamide?
The InChIKey is DYGACZGWQZXFEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H47N5OS/c1-2-39(31-19-10-5-11-20-31)25-14-26-41-33-21-12-13-22-34(33)42(37(41)43)32-23-27-40(28-24-32)36(44)38-35(29-15-6-3-7-16-29)30-17-8-4-9-18-30/h3-4,6-9,12-13,15-18,21-22,31-32,35H,2,5,10-11,14,19-20,23-28H2,1H3,(H,38,44).
What are the key properties of N-benzhydryl-4-[3-[3-[cyclohexyl(ethyl)amino]propyl]-2-oxobenzimidazol-1-yl]piperidine-1-carbothioamide?
N-benzhydryl-4-[3-[3-[cyclohexyl(ethyl)amino]propyl]-2-oxobenzimidazol-1-yl]piperidine-1-carbothioamide has a molecular weight of 609.88 g/mol, XLogP of 7.15, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzhydryl-4-[3-[3-[cyclohexyl(ethyl)amino]propyl]-2-oxobenzimidazol-1-yl]piperidine-1-carbothioamide is sourced from PubChem (CID 20605960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).