N-benzhydryl-4-[5-methyl-2-oxo-3-(3-piperidin-1-ylpropyl)benzimidazol-1-yl]piperidine-1-carbothioamide

C35H43N5OS — CID 20605970

IUPACN-benzhydryl-4-[5-methyl-2-oxo-3-(3-piperidin-1-ylpropyl)benzimidazol-1-yl]piperidine-1-carbothioamide
SMILESCc1ccc2c(c1)n(CCCN1CCCCC1)c(=O)n2C1CCN(C(=S)NC(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C35H43N5OS/c1-27-16-17-31-32(26-27)39(23-11-22-37-20-9-4-10-21-37)35(41)40(31)30-18-24-38(25-19-30)34(42)36-33(28-12-5-2-6-13-28)29-14-7-3-8-15-29/h2-3,5-8,12-17,26,30,33H,4,9-11,18-25H2,1H3,(H,36,42)
InChIKeyBEQPLUHLRIYFEI-UHFFFAOYSA-N
MW581.83 g/mol
LogP6.29
Rot. Bonds8

About N-benzhydryl-4-[5-methyl-2-oxo-3-(3-piperidin-1-ylpropyl)benzimidazol-1-yl]piperidine-1-carbothioamide

N-benzhydryl-4-[5-methyl-2-oxo-3-(3-piperidin-1-ylpropyl)benzimidazol-1-yl]piperidine-1-carbothioamide (PubChem CID 20605970) has the molecular formula C35H43N5OS and a molecular weight of 581.83 g/mol. Its IUPAC name is N-benzhydryl-4-[5-methyl-2-oxo-3-(3-piperidin-1-ylpropyl)benzimidazol-1-yl]piperidine-1-carbothioamide.

Molecular Properties

Compound NameN-benzhydryl-4-[5-methyl-2-oxo-3-(3-piperidin-1-ylpropyl)benzimidazol-1-yl]piperidine-1-carbothioamide
PubChem CID20605970
Molecular FormulaC35H43N5OS
Molecular Weight581.83 g/mol
Exact Mass581.32
IUPAC NameN-benzhydryl-4-[5-methyl-2-oxo-3-(3-piperidin-1-ylpropyl)benzimidazol-1-yl]piperidine-1-carbothioamide
SMILESCc1ccc2c(c1)n(CCCN1CCCCC1)c(=O)n2C1CCN(C(=S)NC(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C35H43N5OS/c1-27-16-17-31-32(26-27)39(23-11-22-37-20-9-4-10-21-37)35(41)40(31)30-18-24-38(25-19-30)34(42)36-33(28-12-5-2-6-13-28)29-14-7-3-8-15-29/h2-3,5-8,12-17,26,30,33H,4,9-11,18-25H2,1H3,(H,36,42)
InChIKeyBEQPLUHLRIYFEI-UHFFFAOYSA-N
XLogP6.29
TPSA45.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.83
LogP ≤ 56.29
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

N-benzhydryl-4-[3-[3-(3,5-dimethylpiperidin-1-yl)propyl]-2-oxobenzimidazol-1-yl]piperidine-1-carbothioamide
CID 10210708
4-[3-(3-aminopropyl)-2-oxobenzimidazol-1-yl]-N-benzhydrylpiperidine-1-carbothioamide
CID 10207158
N-benzhydryl-4-[3-[3-[cyclohexyl(ethyl)amino]propyl]-2-oxobenzimidazol-1-yl]piperidine-1-carbothioamide
CID 20605960
N-benzhydryl-4-[3-[2-(1-methylpyrrolidin-2-yl)ethyl]-2-oxobenzimidazol-1-yl]piperidine-1-carbothioamide
CID 20605942
N-(4-morpholin-4-ylphenyl)-4-[2-oxo-3-(3-piperidin-1-ylpropyl)benzimidazol-1-yl]piperidine-1-carbothioamide
CID 20605927
3-[3-(4-benzhydrylpiperazin-1-yl)propyl]-5-methyl-1-prop-1-en-2-ylbenzimidazol-2-one
CID 20506317
1-[1-[(2-chlorophenyl)methyl]piperidin-4-yl]-3-(cyclopropylmethyl)-5-methylbenzimidazol-2-one
CID 130431381
1-(benzhydrylcarbamothioyl)-N,N-diethylpiperidine-3-carboxamide
CID 3785270
1-[1-(4-chlorobutyl)piperidin-4-yl]-3-(4-phenylbutyl)benzimidazol-2-one
CID 174229465
butane;(Z)-but-2-ene;1-butyl-3-propylbenzimidazol-2-one;ethane;N-ethylcyclohexanamine;N-[(3E,5E)-3-ethylidene-4-phenylhepta-1,5-dien-4-yl]-4-[2-oxo-3-(3-piperidin-1-ylpropyl)benzimidazol-1-yl]piperidine-1-carbothioamide;methanethioamide;prop-1-ene
CID 142153678
5-chloro-3-(cyclopropylmethyl)-1-[1-[1-(4-methylphenyl)ethyl]piperidin-4-yl]benzimidazol-2-one;1-[1-[(2-chlorophenyl)methyl]piperidin-4-yl]-3-(cyclopropylmethyl)-5-methylbenzimidazol-2-one;methane
CID 158401987
4-[3-[3-(azetidin-1-yl)propyl]-2-oxo-3,4-dihydroquinolin-1-yl]-N-[cycloheptyl(phenyl)methyl]piperidine-1-carbothioamide
CID 142153683

Frequently Asked Questions

What is the IUPAC name of N-benzhydryl-4-[5-methyl-2-oxo-3-(3-piperidin-1-ylpropyl)benzimidazol-1-yl]piperidine-1-carbothioamide?
The IUPAC name of N-benzhydryl-4-[5-methyl-2-oxo-3-(3-piperidin-1-ylpropyl)benzimidazol-1-yl]piperidine-1-carbothioamide (CID 20605970) is N-benzhydryl-4-[5-methyl-2-oxo-3-(3-piperidin-1-ylpropyl)benzimidazol-1-yl]piperidine-1-carbothioamide.
What is the SMILES notation for N-benzhydryl-4-[5-methyl-2-oxo-3-(3-piperidin-1-ylpropyl)benzimidazol-1-yl]piperidine-1-carbothioamide?
The canonical SMILES for N-benzhydryl-4-[5-methyl-2-oxo-3-(3-piperidin-1-ylpropyl)benzimidazol-1-yl]piperidine-1-carbothioamide is Cc1ccc2c(c1)n(CCCN1CCCCC1)c(=O)n2C1CCN(C(=S)NC(c2ccccc2)c2ccccc2)CC1.
What is the InChIKey of N-benzhydryl-4-[5-methyl-2-oxo-3-(3-piperidin-1-ylpropyl)benzimidazol-1-yl]piperidine-1-carbothioamide?
The InChIKey is BEQPLUHLRIYFEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H43N5OS/c1-27-16-17-31-32(26-27)39(23-11-22-37-20-9-4-10-21-37)35(41)40(31)30-18-24-38(25-19-30)34(42)36-33(28-12-5-2-6-13-28)29-14-7-3-8-15-29/h2-3,5-8,12-17,26,30,33H,4,9-11,18-25H2,1H3,(H,36,42).
What are the key properties of N-benzhydryl-4-[5-methyl-2-oxo-3-(3-piperidin-1-ylpropyl)benzimidazol-1-yl]piperidine-1-carbothioamide?
N-benzhydryl-4-[5-methyl-2-oxo-3-(3-piperidin-1-ylpropyl)benzimidazol-1-yl]piperidine-1-carbothioamide has a molecular weight of 581.83 g/mol, XLogP of 6.29, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzhydryl-4-[5-methyl-2-oxo-3-(3-piperidin-1-ylpropyl)benzimidazol-1-yl]piperidine-1-carbothioamide is sourced from PubChem (CID 20605970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).