(6R)-6-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanylmethyl]-4,4-dimethylpiperidin-2-one

C23H25N3OS — CID 57088559

IUPAC(6R)-6-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanylmethyl]-4,4-dimethylpiperidin-2-one
SMILESCC1(C)CC(=O)N[C@@H](CSc2nc(-c3ccccc3)c(-c3ccccc3)[nH]2)C1
InChIInChI=1S/C23H25N3OS/c1-23(2)13-18(24-19(27)14-23)15-28-22-25-20(16-9-5-3-6-10-16)21(26-22)17-11-7-4-8-12-17/h3-12,18H,13-15H2,1-2H3,(H,24,27)(H,25,26)/t18-/m1/s1
InChIKeyXXRMWXLMRJCLSX-GOSISDBHSA-N
MW391.54 g/mol
LogP5.14
Rot. Bonds5

About (6R)-6-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanylmethyl]-4,4-dimethylpiperidin-2-one

(6R)-6-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanylmethyl]-4,4-dimethylpiperidin-2-one (PubChem CID 57088559) has the molecular formula C23H25N3OS and a molecular weight of 391.54 g/mol. Its IUPAC name is (6R)-6-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanylmethyl]-4,4-dimethylpiperidin-2-one.

Molecular Properties

Compound Name(6R)-6-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanylmethyl]-4,4-dimethylpiperidin-2-one
PubChem CID57088559
Molecular FormulaC23H25N3OS
Molecular Weight391.54 g/mol
Exact Mass391.17
IUPAC Name(6R)-6-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanylmethyl]-4,4-dimethylpiperidin-2-one
SMILESCC1(C)CC(=O)N[C@@H](CSc2nc(-c3ccccc3)c(-c3ccccc3)[nH]2)C1
InChIInChI=1S/C23H25N3OS/c1-23(2)13-18(24-19(27)14-23)15-28-22-25-20(16-9-5-3-6-10-16)21(26-22)17-11-7-4-8-12-17/h3-12,18H,13-15H2,1-2H3,(H,24,27)(H,25,26)/t18-/m1/s1
InChIKeyXXRMWXLMRJCLSX-GOSISDBHSA-N
XLogP5.14
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.54
LogP ≤ 55.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (6R)-6-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanylmethyl]-4,4-dimethylpiperidin-2-one with MolForge

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Related Compounds

1-{5-[4,5-Bis-(4-dimethylamino-phenyl)-1H-imidazol-2-ylsulfanyl]-pentyl}-1-heptyl-3-isopropyl-urea
CID 9938743
N-[5-(4,5-diphenyl-1H-imidazol-2-ylthio)pentyl]-N'-octyl-N-phenylurea
CID 10053717
2-(2,4-Difluoro-phenyl)-N-[5-(4,5-diphenyl-1H-imidazol-2-ylsulfanyl)-pentyl]-N-heptyl-acetamide
CID 10099937
[5-(4,5-Diphenyl-1H-imidazol-2-ylsulfanyl)-pentyl]-heptyl-carbamic acid propyl ester
CID 10324429
1-(2,4-Difluoro-phenyl)-3-[5-(4,5-diphenyl-1H-imidazol-2-ylsulfanyl)-pentyl]-urea
CID 10345554
N-[5-(4,5-Diphenyl-1H-imidazol-2-ylsulfanyl)-pentyl]-N-heptyl-butyramide
CID 10346069
N-[5-(4,5-diphenyl-1H-imidazol-2-ylthio)pentyl]-N-heptyl-N'-methylurea
CID 10390966
2-Biphenyl-4-yl-N-[5-(4,5-diphenyl-1H-imidazol-2-ylsulfanyl)-pentyl]-N-heptyl-acetamide
CID 10416559
N-[5-(4,5-diphenyl-1H-imidazol-2-ylthio)pentyl]-N-heptyl-N'-propylurea
CID 10436714
1-(2-Butoxy-ethyl)-1-[5-(4,5-diphenyl-1H-imidazol-2-ylsulfanyl)-pentyl]-3-isopropyl-urea
CID 10436790
N-[5-(4,5-diphenyl-1H-imidazol-2-ylthio)pentyl]-N-heptyl-N'-phenylurea
CID 10437669
1-[5-(4,5-Diphenyl-1H-imidazol-2-ylsulfanyl)-pentyl]-1-heptyl-3-isopropyl-urea
CID 11756450

Frequently Asked Questions

What is the IUPAC name of (6R)-6-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanylmethyl]-4,4-dimethylpiperidin-2-one?
The IUPAC name of (6R)-6-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanylmethyl]-4,4-dimethylpiperidin-2-one (CID 57088559) is (6R)-6-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanylmethyl]-4,4-dimethylpiperidin-2-one.
What is the SMILES notation for (6R)-6-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanylmethyl]-4,4-dimethylpiperidin-2-one?
The canonical SMILES for (6R)-6-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanylmethyl]-4,4-dimethylpiperidin-2-one is CC1(C)CC(=O)N[C@@H](CSc2nc(-c3ccccc3)c(-c3ccccc3)[nH]2)C1.
What is the InChIKey of (6R)-6-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanylmethyl]-4,4-dimethylpiperidin-2-one?
The InChIKey is XXRMWXLMRJCLSX-GOSISDBHSA-N. The full InChI is InChI=1S/C23H25N3OS/c1-23(2)13-18(24-19(27)14-23)15-28-22-25-20(16-9-5-3-6-10-16)21(26-22)17-11-7-4-8-12-17/h3-12,18H,13-15H2,1-2H3,(H,24,27)(H,25,26)/t18-/m1/s1.
What are the key properties of (6R)-6-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanylmethyl]-4,4-dimethylpiperidin-2-one?
(6R)-6-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanylmethyl]-4,4-dimethylpiperidin-2-one has a molecular weight of 391.54 g/mol, XLogP of 5.14, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-6-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanylmethyl]-4,4-dimethylpiperidin-2-one is sourced from PubChem (CID 57088559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).