4-[3-(3-aminopropyl)-2-oxobenzimidazol-1-yl]-N-benzhydrylpiperidine-1-carbothioamide

C29H33N5OS — CID 10207158

IUPAC4-[3-(3-aminopropyl)-2-oxobenzimidazol-1-yl]-N-benzhydrylpiperidine-1-carbothioamide
SMILESNCCCn1c(=O)n(C2CCN(C(=S)NC(c3ccccc3)c3ccccc3)CC2)c2ccccc21
InChIInChI=1S/C29H33N5OS/c30-18-9-19-33-25-14-7-8-15-26(25)34(29(33)35)24-16-20-32(21-17-24)28(36)31-27(22-10-3-1-4-11-22)23-12-5-2-6-13-23/h1-8,10-15,24,27H,9,16-21,30H2,(H,31,36)
InChIKeyZVSPYWNSLVJUDZ-UHFFFAOYSA-N
MW499.68 g/mol
LogP4.45
Rot. Bonds7

About 4-[3-(3-aminopropyl)-2-oxobenzimidazol-1-yl]-N-benzhydrylpiperidine-1-carbothioamide

4-[3-(3-aminopropyl)-2-oxobenzimidazol-1-yl]-N-benzhydrylpiperidine-1-carbothioamide (PubChem CID 10207158) has the molecular formula C29H33N5OS and a molecular weight of 499.68 g/mol. Its IUPAC name is 4-[3-(3-aminopropyl)-2-oxobenzimidazol-1-yl]-N-benzhydrylpiperidine-1-carbothioamide.

Molecular Properties

Compound Name4-[3-(3-aminopropyl)-2-oxobenzimidazol-1-yl]-N-benzhydrylpiperidine-1-carbothioamide
PubChem CID10207158
Molecular FormulaC29H33N5OS
Molecular Weight499.68 g/mol
Exact Mass499.24
IUPAC Name4-[3-(3-aminopropyl)-2-oxobenzimidazol-1-yl]-N-benzhydrylpiperidine-1-carbothioamide
SMILESNCCCn1c(=O)n(C2CCN(C(=S)NC(c3ccccc3)c3ccccc3)CC2)c2ccccc21
InChIInChI=1S/C29H33N5OS/c30-18-9-19-33-25-14-7-8-15-26(25)34(29(33)35)24-16-20-32(21-17-24)28(36)31-27(22-10-3-1-4-11-22)23-12-5-2-6-13-23/h1-8,10-15,24,27H,9,16-21,30H2,(H,31,36)
InChIKeyZVSPYWNSLVJUDZ-UHFFFAOYSA-N
XLogP4.45
TPSA68.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.68
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-benzhydryl-4-[3-[3-(3,5-dimethylpiperidin-1-yl)propyl]-2-oxobenzimidazol-1-yl]piperidine-1-carbothioamide
CID 10210708
N-benzhydryl-4-[3-[2-(1-methylpyrrolidin-2-yl)ethyl]-2-oxobenzimidazol-1-yl]piperidine-1-carbothioamide
CID 20605942
N-benzhydryl-4-[3-[3-[cyclohexyl(ethyl)amino]propyl]-2-oxobenzimidazol-1-yl]piperidine-1-carbothioamide
CID 20605960
N-benzhydryl-4-[5-methyl-2-oxo-3-(3-piperidin-1-ylpropyl)benzimidazol-1-yl]piperidine-1-carbothioamide
CID 20605970
N-(4-morpholin-4-ylphenyl)-4-[2-oxo-3-(3-piperidin-1-ylpropyl)benzimidazol-1-yl]piperidine-1-carbothioamide
CID 20605927
[(2S)-2-(dibenzylamino)-3-phenylpropyl] 4-[3-(2-aminoethyl)-2-oxobenzimidazol-1-yl]piperidine-1-carboxylate
CID 87567835
amino 4-[4-(3-butyl-2-oxobenzimidazol-1-yl)piperidin-1-yl]piperidine-1-carboxylate
CID 142929776
tert-butyl 4-[3-(3-bromopropyl)-2-oxobenzimidazol-1-yl]piperidine-1-carboxylate
CID 71650694
1-[1-(4-chlorobutyl)piperidin-4-yl]-3-(4-phenylbutyl)benzimidazol-2-one
CID 174229465
tert-butyl 4-[3-[4-(2-chlorophenyl)butyl]-2-oxobenzimidazol-1-yl]piperidine-1-carboxylate
CID 174224744
1-[1-[1-[(2-amino-4-pyridinyl)methyl]piperidine-4-carbonyl]piperidin-4-yl]-3-(4,4,4-trifluorobutyl)benzimidazol-2-one
CID 58863165
N-benzhydryl-4-phenylpiperazine-1-carbothioamide
CID 3837595

Frequently Asked Questions

What is the IUPAC name of 4-[3-(3-aminopropyl)-2-oxobenzimidazol-1-yl]-N-benzhydrylpiperidine-1-carbothioamide?
The IUPAC name of 4-[3-(3-aminopropyl)-2-oxobenzimidazol-1-yl]-N-benzhydrylpiperidine-1-carbothioamide (CID 10207158) is 4-[3-(3-aminopropyl)-2-oxobenzimidazol-1-yl]-N-benzhydrylpiperidine-1-carbothioamide.
What is the SMILES notation for 4-[3-(3-aminopropyl)-2-oxobenzimidazol-1-yl]-N-benzhydrylpiperidine-1-carbothioamide?
The canonical SMILES for 4-[3-(3-aminopropyl)-2-oxobenzimidazol-1-yl]-N-benzhydrylpiperidine-1-carbothioamide is NCCCn1c(=O)n(C2CCN(C(=S)NC(c3ccccc3)c3ccccc3)CC2)c2ccccc21.
What is the InChIKey of 4-[3-(3-aminopropyl)-2-oxobenzimidazol-1-yl]-N-benzhydrylpiperidine-1-carbothioamide?
The InChIKey is ZVSPYWNSLVJUDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N5OS/c30-18-9-19-33-25-14-7-8-15-26(25)34(29(33)35)24-16-20-32(21-17-24)28(36)31-27(22-10-3-1-4-11-22)23-12-5-2-6-13-23/h1-8,10-15,24,27H,9,16-21,30H2,(H,31,36).
What are the key properties of 4-[3-(3-aminopropyl)-2-oxobenzimidazol-1-yl]-N-benzhydrylpiperidine-1-carbothioamide?
4-[3-(3-aminopropyl)-2-oxobenzimidazol-1-yl]-N-benzhydrylpiperidine-1-carbothioamide has a molecular weight of 499.68 g/mol, XLogP of 4.45, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(3-aminopropyl)-2-oxobenzimidazol-1-yl]-N-benzhydrylpiperidine-1-carbothioamide is sourced from PubChem (CID 10207158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).