2-[2-[(R)-phenyl(phenylsulfanyl)methyl]benzimidazol-1-yl]-1-piperidin-1-ylethanone

C27H27N3OS — CID 35080198

IUPAC2-[2-[(R)-phenyl(phenylsulfanyl)methyl]benzimidazol-1-yl]-1-piperidin-1-ylethanone
SMILESO=C(Cn1c([C@H](Sc2ccccc2)c2ccccc2)nc2ccccc21)N1CCCCC1
InChIInChI=1S/C27H27N3OS/c31-25(29-18-10-3-11-19-29)20-30-24-17-9-8-16-23(24)28-27(30)26(21-12-4-1-5-13-21)32-22-14-6-2-7-15-22/h1-2,4-9,12-17,26H,3,10-11,18-20H2/t26-/m1/s1
InChIKeyQOTFOFVXUMDSHJ-AREMUKBSSA-N
MW441.60 g/mol
LogP5.93
Rot. Bonds6

About 2-[2-[(R)-phenyl(phenylsulfanyl)methyl]benzimidazol-1-yl]-1-piperidin-1-ylethanone

2-[2-[(R)-phenyl(phenylsulfanyl)methyl]benzimidazol-1-yl]-1-piperidin-1-ylethanone (PubChem CID 35080198) has the molecular formula C27H27N3OS and a molecular weight of 441.60 g/mol. Its IUPAC name is 2-[2-[(R)-phenyl(phenylsulfanyl)methyl]benzimidazol-1-yl]-1-piperidin-1-ylethanone.

Molecular Properties

Compound Name2-[2-[(R)-phenyl(phenylsulfanyl)methyl]benzimidazol-1-yl]-1-piperidin-1-ylethanone
PubChem CID35080198
Molecular FormulaC27H27N3OS
Molecular Weight441.60 g/mol
Exact Mass441.19
IUPAC Name2-[2-[(R)-phenyl(phenylsulfanyl)methyl]benzimidazol-1-yl]-1-piperidin-1-ylethanone
SMILESO=C(Cn1c([C@H](Sc2ccccc2)c2ccccc2)nc2ccccc21)N1CCCCC1
InChIInChI=1S/C27H27N3OS/c31-25(29-18-10-3-11-19-29)20-30-24-17-9-8-16-23(24)28-27(30)26(21-12-4-1-5-13-21)32-22-14-6-2-7-15-22/h1-2,4-9,12-17,26H,3,10-11,18-20H2/t26-/m1/s1
InChIKeyQOTFOFVXUMDSHJ-AREMUKBSSA-N
XLogP5.93
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.60
LogP ≤ 55.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-[hydroxy(phenyl)methyl]benzimidazol-1-yl]-1-piperidin-1-ylethanone
CID 2985948
2-[2-[2-(azepan-1-yl)-2-oxoethyl]sulfanylbenzimidazol-1-yl]-1-piperidin-1-ylethanone
CID 3224716
N-[1-[1-[2-(azepan-1-yl)-2-oxoethyl]benzimidazol-2-yl]ethyl]benzamide
CID 16967444
2-[2-[1-(4-chlorophenoxy)ethyl]benzimidazol-1-yl]-1-piperidin-1-ylethanone
CID 16999048
1-(azepan-1-yl)-2-(2-cyclohexylbenzimidazol-1-yl)ethanone
CID 16996658
2-(2-cyclohexylbenzimidazol-1-yl)-1-piperidin-1-ylethanone
CID 16996660
2-[2-(methylamino)benzimidazol-1-yl]-1-piperidin-1-ylethanone
CID 82359384
2-(2-benzylbenzimidazol-1-yl)-1-pyrrolidin-1-ylethanone
CID 16995636
N-[[1-[2-(azepan-1-yl)-2-oxoethyl]benzimidazol-2-yl]methyl]benzamide
CID 17006753
N-[1-[1-[2-(azepan-1-yl)-2-oxoethyl]benzimidazol-2-yl]ethyl]-4-bromobenzamide
CID 17009443
N-[[1-(2-oxo-2-piperidin-1-ylethyl)benzimidazol-2-yl]methyl]acetamide
CID 17006020
1-pyrrolidin-1-yl-2-[2-(trifluoromethyl)benzimidazol-1-yl]ethanone
CID 1477753

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(R)-phenyl(phenylsulfanyl)methyl]benzimidazol-1-yl]-1-piperidin-1-ylethanone?
The IUPAC name of 2-[2-[(R)-phenyl(phenylsulfanyl)methyl]benzimidazol-1-yl]-1-piperidin-1-ylethanone (CID 35080198) is 2-[2-[(R)-phenyl(phenylsulfanyl)methyl]benzimidazol-1-yl]-1-piperidin-1-ylethanone.
What is the SMILES notation for 2-[2-[(R)-phenyl(phenylsulfanyl)methyl]benzimidazol-1-yl]-1-piperidin-1-ylethanone?
The canonical SMILES for 2-[2-[(R)-phenyl(phenylsulfanyl)methyl]benzimidazol-1-yl]-1-piperidin-1-ylethanone is O=C(Cn1c([C@H](Sc2ccccc2)c2ccccc2)nc2ccccc21)N1CCCCC1.
What is the InChIKey of 2-[2-[(R)-phenyl(phenylsulfanyl)methyl]benzimidazol-1-yl]-1-piperidin-1-ylethanone?
The InChIKey is QOTFOFVXUMDSHJ-AREMUKBSSA-N. The full InChI is InChI=1S/C27H27N3OS/c31-25(29-18-10-3-11-19-29)20-30-24-17-9-8-16-23(24)28-27(30)26(21-12-4-1-5-13-21)32-22-14-6-2-7-15-22/h1-2,4-9,12-17,26H,3,10-11,18-20H2/t26-/m1/s1.
What are the key properties of 2-[2-[(R)-phenyl(phenylsulfanyl)methyl]benzimidazol-1-yl]-1-piperidin-1-ylethanone?
2-[2-[(R)-phenyl(phenylsulfanyl)methyl]benzimidazol-1-yl]-1-piperidin-1-ylethanone has a molecular weight of 441.60 g/mol, XLogP of 5.93, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(R)-phenyl(phenylsulfanyl)methyl]benzimidazol-1-yl]-1-piperidin-1-ylethanone is sourced from PubChem (CID 35080198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).