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

C33H39N5OS — CID 20605942

IUPACN-benzhydryl-4-[3-[2-(1-methylpyrrolidin-2-yl)ethyl]-2-oxobenzimidazol-1-yl]piperidine-1-carbothioamide
SMILESCN1CCCC1CCn1c(=O)n(C2CCN(C(=S)NC(c3ccccc3)c3ccccc3)CC2)c2ccccc21
InChIInChI=1S/C33H39N5OS/c1-35-21-10-15-27(35)20-24-37-29-16-8-9-17-30(29)38(33(37)39)28-18-22-36(23-19-28)32(40)34-31(25-11-4-2-5-12-25)26-13-6-3-7-14-26/h2-9,11-14,16-17,27-28,31H,10,15,18-24H2,1H3,(H,34,40)
InChIKeyMAAKUTQHRQWQCQ-UHFFFAOYSA-N
MW553.78 g/mol
LogP5.59
Rot. Bonds7

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

N-benzhydryl-4-[3-[2-(1-methylpyrrolidin-2-yl)ethyl]-2-oxobenzimidazol-1-yl]piperidine-1-carbothioamide (PubChem CID 20605942) has the molecular formula C33H39N5OS and a molecular weight of 553.78 g/mol. Its IUPAC name is N-benzhydryl-4-[3-[2-(1-methylpyrrolidin-2-yl)ethyl]-2-oxobenzimidazol-1-yl]piperidine-1-carbothioamide.

Molecular Properties

Compound NameN-benzhydryl-4-[3-[2-(1-methylpyrrolidin-2-yl)ethyl]-2-oxobenzimidazol-1-yl]piperidine-1-carbothioamide
PubChem CID20605942
Molecular FormulaC33H39N5OS
Molecular Weight553.78 g/mol
Exact Mass553.29
IUPAC NameN-benzhydryl-4-[3-[2-(1-methylpyrrolidin-2-yl)ethyl]-2-oxobenzimidazol-1-yl]piperidine-1-carbothioamide
SMILESCN1CCCC1CCn1c(=O)n(C2CCN(C(=S)NC(c3ccccc3)c3ccccc3)CC2)c2ccccc21
InChIInChI=1S/C33H39N5OS/c1-35-21-10-15-27(35)20-24-37-29-16-8-9-17-30(29)38(33(37)39)28-18-22-36(23-19-28)32(40)34-31(25-11-4-2-5-12-25)26-13-6-3-7-14-26/h2-9,11-14,16-17,27-28,31H,10,15,18-24H2,1H3,(H,34,40)
InChIKeyMAAKUTQHRQWQCQ-UHFFFAOYSA-N
XLogP5.59
TPSA45.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.78
LogP ≤ 55.59
H-Bond Donors ≤ 51
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 N-benzhydryl-4-[3-[2-(1-methylpyrrolidin-2-yl)ethyl]-2-oxobenzimidazol-1-yl]piperidine-1-carbothioamide?
The IUPAC name of N-benzhydryl-4-[3-[2-(1-methylpyrrolidin-2-yl)ethyl]-2-oxobenzimidazol-1-yl]piperidine-1-carbothioamide (CID 20605942) is N-benzhydryl-4-[3-[2-(1-methylpyrrolidin-2-yl)ethyl]-2-oxobenzimidazol-1-yl]piperidine-1-carbothioamide.
What is the SMILES notation for N-benzhydryl-4-[3-[2-(1-methylpyrrolidin-2-yl)ethyl]-2-oxobenzimidazol-1-yl]piperidine-1-carbothioamide?
The canonical SMILES for N-benzhydryl-4-[3-[2-(1-methylpyrrolidin-2-yl)ethyl]-2-oxobenzimidazol-1-yl]piperidine-1-carbothioamide is CN1CCCC1CCn1c(=O)n(C2CCN(C(=S)NC(c3ccccc3)c3ccccc3)CC2)c2ccccc21.
What is the InChIKey of N-benzhydryl-4-[3-[2-(1-methylpyrrolidin-2-yl)ethyl]-2-oxobenzimidazol-1-yl]piperidine-1-carbothioamide?
The InChIKey is MAAKUTQHRQWQCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39N5OS/c1-35-21-10-15-27(35)20-24-37-29-16-8-9-17-30(29)38(33(37)39)28-18-22-36(23-19-28)32(40)34-31(25-11-4-2-5-12-25)26-13-6-3-7-14-26/h2-9,11-14,16-17,27-28,31H,10,15,18-24H2,1H3,(H,34,40).
What are the key properties of N-benzhydryl-4-[3-[2-(1-methylpyrrolidin-2-yl)ethyl]-2-oxobenzimidazol-1-yl]piperidine-1-carbothioamide?
N-benzhydryl-4-[3-[2-(1-methylpyrrolidin-2-yl)ethyl]-2-oxobenzimidazol-1-yl]piperidine-1-carbothioamide has a molecular weight of 553.78 g/mol, XLogP of 5.59, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzhydryl-4-[3-[2-(1-methylpyrrolidin-2-yl)ethyl]-2-oxobenzimidazol-1-yl]piperidine-1-carbothioamide is sourced from PubChem (CID 20605942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).