3H-benzimidazol-5-yl-[4-(phenylsulfanylmethyl)piperidin-1-yl]methanone

C20H21N3OS — CID 110672466

IUPAC3H-benzimidazol-5-yl-[4-(phenylsulfanylmethyl)piperidin-1-yl]methanone
SMILESO=C(c1ccc2nc[nH]c2c1)N1CCC(CSc2ccccc2)CC1
InChIInChI=1S/C20H21N3OS/c24-20(16-6-7-18-19(12-16)22-14-21-18)23-10-8-15(9-11-23)13-25-17-4-2-1-3-5-17/h1-7,12,14-15H,8-11,13H2,(H,21,22)
InChIKeySCFJAKHHRCYIEU-UHFFFAOYSA-N
MW351.47 g/mol
LogP4.21
Rot. Bonds4

About 3H-benzimidazol-5-yl-[4-(phenylsulfanylmethyl)piperidin-1-yl]methanone

3H-benzimidazol-5-yl-[4-(phenylsulfanylmethyl)piperidin-1-yl]methanone (PubChem CID 110672466) has the molecular formula C20H21N3OS and a molecular weight of 351.47 g/mol. Its IUPAC name is 3H-benzimidazol-5-yl-[4-(phenylsulfanylmethyl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name3H-benzimidazol-5-yl-[4-(phenylsulfanylmethyl)piperidin-1-yl]methanone
PubChem CID110672466
Molecular FormulaC20H21N3OS
Molecular Weight351.47 g/mol
Exact Mass351.14
IUPAC Name3H-benzimidazol-5-yl-[4-(phenylsulfanylmethyl)piperidin-1-yl]methanone
SMILESO=C(c1ccc2nc[nH]c2c1)N1CCC(CSc2ccccc2)CC1
InChIInChI=1S/C20H21N3OS/c24-20(16-6-7-18-19(12-16)22-14-21-18)23-10-8-15(9-11-23)13-25-17-4-2-1-3-5-17/h1-7,12,14-15H,8-11,13H2,(H,21,22)
InChIKeySCFJAKHHRCYIEU-UHFFFAOYSA-N
XLogP4.21
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.47
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3H-benzimidazol-5-yl-[4-(methylsulfonylmethyl)piperidin-1-yl]methanone
CID 110745920
1-[4-(3H-benzimidazole-5-carbonyl)piperazin-1-yl]-2-phenyl-2-phenylsulfanylethanone
CID 60563349
3H-benzimidazol-5-yl-(4-methylsulfonylpiperidin-1-yl)methanone
CID 90586479
[4-(phenylsulfanylmethyl)piperidin-1-yl]-pyridin-3-ylmethanone
CID 84514656
1-(3H-benzimidazole-5-carbonyl)pyrrolidine-3-carboxylic acid
CID 63007156
N-[[1-(3H-benzimidazole-5-carbonyl)piperidin-4-yl]methyl]-2,2,2-trifluoroacetamide
CID 108932762
3-[[1-(3H-benzimidazole-5-carbonyl)pyrrolidin-3-yl]methyl]benzoic acid
CID 56886998
(3-aminopiperidin-1-yl)-(3H-benzimidazol-5-yl)methanone
CID 61296468
3H-benzimidazol-5-yl-[4-(2-phenylmethoxyethoxy)piperidin-1-yl]methanone
CID 91918384
3H-benzimidazol-5-yl-(4-methylpiperazin-1-yl)methanone
CID 18847527
1-(3H-benzimidazole-5-carbonyl)piperidin-4-one
CID 110483748
3H-benzimidazol-5-yl-(1,1-dioxo-1,4-thiazinan-4-yl)methanone
CID 43582193

Frequently Asked Questions

What is the IUPAC name of 3H-benzimidazol-5-yl-[4-(phenylsulfanylmethyl)piperidin-1-yl]methanone?
The IUPAC name of 3H-benzimidazol-5-yl-[4-(phenylsulfanylmethyl)piperidin-1-yl]methanone (CID 110672466) is 3H-benzimidazol-5-yl-[4-(phenylsulfanylmethyl)piperidin-1-yl]methanone.
What is the SMILES notation for 3H-benzimidazol-5-yl-[4-(phenylsulfanylmethyl)piperidin-1-yl]methanone?
The canonical SMILES for 3H-benzimidazol-5-yl-[4-(phenylsulfanylmethyl)piperidin-1-yl]methanone is O=C(c1ccc2nc[nH]c2c1)N1CCC(CSc2ccccc2)CC1.
What is the InChIKey of 3H-benzimidazol-5-yl-[4-(phenylsulfanylmethyl)piperidin-1-yl]methanone?
The InChIKey is SCFJAKHHRCYIEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3OS/c24-20(16-6-7-18-19(12-16)22-14-21-18)23-10-8-15(9-11-23)13-25-17-4-2-1-3-5-17/h1-7,12,14-15H,8-11,13H2,(H,21,22).
What are the key properties of 3H-benzimidazol-5-yl-[4-(phenylsulfanylmethyl)piperidin-1-yl]methanone?
3H-benzimidazol-5-yl-[4-(phenylsulfanylmethyl)piperidin-1-yl]methanone has a molecular weight of 351.47 g/mol, XLogP of 4.21, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3H-benzimidazol-5-yl-[4-(phenylsulfanylmethyl)piperidin-1-yl]methanone is sourced from PubChem (CID 110672466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).