N-benzhydryl-4-[3-[3-(3,5-dimethylpiperidin-1-yl)propyl]-2-oxobenzimidazol-1-yl]piperidine-1-carbothioamide

C36H45N5OS — CID 10210708

IUPACN-benzhydryl-4-[3-[3-(3,5-dimethylpiperidin-1-yl)propyl]-2-oxobenzimidazol-1-yl]piperidine-1-carbothioamide
SMILESCC1CC(C)CN(CCCn2c(=O)n(C3CCN(C(=S)NC(c4ccccc4)c4ccccc4)CC3)c3ccccc32)C1
InChIInChI=1S/C36H45N5OS/c1-27-24-28(2)26-38(25-27)20-11-21-40-32-16-9-10-17-33(32)41(36(40)42)31-18-22-39(23-19-31)35(43)37-34(29-12-5-3-6-13-29)30-14-7-4-8-15-30/h3-10,12-17,27-28,31,34H,11,18-26H2,1-2H3,(H,37,43)
InChIKeyNSGMQZMBWWVART-UHFFFAOYSA-N
MW595.86 g/mol
LogP6.47
Rot. Bonds8

About N-benzhydryl-4-[3-[3-(3,5-dimethylpiperidin-1-yl)propyl]-2-oxobenzimidazol-1-yl]piperidine-1-carbothioamide

N-benzhydryl-4-[3-[3-(3,5-dimethylpiperidin-1-yl)propyl]-2-oxobenzimidazol-1-yl]piperidine-1-carbothioamide (PubChem CID 10210708) has the molecular formula C36H45N5OS and a molecular weight of 595.86 g/mol. Its IUPAC name is N-benzhydryl-4-[3-[3-(3,5-dimethylpiperidin-1-yl)propyl]-2-oxobenzimidazol-1-yl]piperidine-1-carbothioamide.

Molecular Properties

Compound NameN-benzhydryl-4-[3-[3-(3,5-dimethylpiperidin-1-yl)propyl]-2-oxobenzimidazol-1-yl]piperidine-1-carbothioamide
PubChem CID10210708
Molecular FormulaC36H45N5OS
Molecular Weight595.86 g/mol
Exact Mass595.33
IUPAC NameN-benzhydryl-4-[3-[3-(3,5-dimethylpiperidin-1-yl)propyl]-2-oxobenzimidazol-1-yl]piperidine-1-carbothioamide
SMILESCC1CC(C)CN(CCCn2c(=O)n(C3CCN(C(=S)NC(c4ccccc4)c4ccccc4)CC3)c3ccccc32)C1
InChIInChI=1S/C36H45N5OS/c1-27-24-28(2)26-38(25-27)20-11-21-40-32-16-9-10-17-33(32)41(36(40)42)31-18-22-39(23-19-31)35(43)37-34(29-12-5-3-6-13-29)30-14-7-4-8-15-30/h3-10,12-17,27-28,31,34H,11,18-26H2,1-2H3,(H,37,43)
InChIKeyNSGMQZMBWWVART-UHFFFAOYSA-N
XLogP6.47
TPSA45.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.86
LogP ≤ 56.47
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-[3-(3,5-dimethylpiperidin-1-yl)propyl]-2-oxobenzimidazol-1-yl]piperidine-1-carbothioamide?
The IUPAC name of N-benzhydryl-4-[3-[3-(3,5-dimethylpiperidin-1-yl)propyl]-2-oxobenzimidazol-1-yl]piperidine-1-carbothioamide (CID 10210708) is N-benzhydryl-4-[3-[3-(3,5-dimethylpiperidin-1-yl)propyl]-2-oxobenzimidazol-1-yl]piperidine-1-carbothioamide.
What is the SMILES notation for N-benzhydryl-4-[3-[3-(3,5-dimethylpiperidin-1-yl)propyl]-2-oxobenzimidazol-1-yl]piperidine-1-carbothioamide?
The canonical SMILES for N-benzhydryl-4-[3-[3-(3,5-dimethylpiperidin-1-yl)propyl]-2-oxobenzimidazol-1-yl]piperidine-1-carbothioamide is CC1CC(C)CN(CCCn2c(=O)n(C3CCN(C(=S)NC(c4ccccc4)c4ccccc4)CC3)c3ccccc32)C1.
What is the InChIKey of N-benzhydryl-4-[3-[3-(3,5-dimethylpiperidin-1-yl)propyl]-2-oxobenzimidazol-1-yl]piperidine-1-carbothioamide?
The InChIKey is NSGMQZMBWWVART-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H45N5OS/c1-27-24-28(2)26-38(25-27)20-11-21-40-32-16-9-10-17-33(32)41(36(40)42)31-18-22-39(23-19-31)35(43)37-34(29-12-5-3-6-13-29)30-14-7-4-8-15-30/h3-10,12-17,27-28,31,34H,11,18-26H2,1-2H3,(H,37,43).
What are the key properties of N-benzhydryl-4-[3-[3-(3,5-dimethylpiperidin-1-yl)propyl]-2-oxobenzimidazol-1-yl]piperidine-1-carbothioamide?
N-benzhydryl-4-[3-[3-(3,5-dimethylpiperidin-1-yl)propyl]-2-oxobenzimidazol-1-yl]piperidine-1-carbothioamide has a molecular weight of 595.86 g/mol, XLogP of 6.47, 8 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-(3,5-dimethylpiperidin-1-yl)propyl]-2-oxobenzimidazol-1-yl]piperidine-1-carbothioamide is sourced from PubChem (CID 10210708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).