2-[[5-(4-chlorophenyl)-1H-imidazol-2-yl]sulfanyl]-1-(2-methylpiperidin-1-yl)ethanone

C17H20ClN3OS — CID 3212460

IUPAC2-[[5-(4-chlorophenyl)-1H-imidazol-2-yl]sulfanyl]-1-(2-methylpiperidin-1-yl)ethanone
SMILESCC1CCCCN1C(=O)CSc1ncc(-c2ccc(Cl)cc2)[nH]1
InChIInChI=1S/C17H20ClN3OS/c1-12-4-2-3-9-21(12)16(22)11-23-17-19-10-15(20-17)13-5-7-14(18)8-6-13/h5-8,10,12H,2-4,9,11H2,1H3,(H,19,20)
InChIKeyBNZMRXPLEPBACY-UHFFFAOYSA-N
MW349.89 g/mol
LogP4.22
Rot. Bonds4

About 2-[[5-(4-chlorophenyl)-1H-imidazol-2-yl]sulfanyl]-1-(2-methylpiperidin-1-yl)ethanone

2-[[5-(4-chlorophenyl)-1H-imidazol-2-yl]sulfanyl]-1-(2-methylpiperidin-1-yl)ethanone (PubChem CID 3212460) has the molecular formula C17H20ClN3OS and a molecular weight of 349.89 g/mol. Its IUPAC name is 2-[[5-(4-chlorophenyl)-1H-imidazol-2-yl]sulfanyl]-1-(2-methylpiperidin-1-yl)ethanone.

Molecular Properties

Compound Name2-[[5-(4-chlorophenyl)-1H-imidazol-2-yl]sulfanyl]-1-(2-methylpiperidin-1-yl)ethanone
PubChem CID3212460
Molecular FormulaC17H20ClN3OS
Molecular Weight349.89 g/mol
Exact Mass349.10
IUPAC Name2-[[5-(4-chlorophenyl)-1H-imidazol-2-yl]sulfanyl]-1-(2-methylpiperidin-1-yl)ethanone
SMILESCC1CCCCN1C(=O)CSc1ncc(-c2ccc(Cl)cc2)[nH]1
InChIInChI=1S/C17H20ClN3OS/c1-12-4-2-3-9-21(12)16(22)11-23-17-19-10-15(20-17)13-5-7-14(18)8-6-13/h5-8,10,12H,2-4,9,11H2,1H3,(H,19,20)
InChIKeyBNZMRXPLEPBACY-UHFFFAOYSA-N
XLogP4.22
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.89
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[5-(4-chlorophenyl)-1H-imidazol-2-yl]sulfanyl]-1-(3-methylpiperidin-1-yl)ethanone
CID 6486869
2-[(6-chloro-1H-imidazo[4,5-b]pyridin-2-yl)sulfanyl]-1-[(2R)-2-methylpiperidin-1-yl]ethanone
CID 7624451
2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[(2R)-2-methylpiperidin-1-yl]ethanone
CID 1071905
ethyl 2-[[5-(4-chlorophenyl)-1H-imidazol-2-yl]sulfanyl]acetate
CID 1080939
2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methylpiperidin-1-yl)ethanone
CID 16505696
2-(1H-imidazo[4,5-b]pyridin-2-ylsulfanyl)-1-(2-methylpiperidin-1-yl)ethanone
CID 20887458
2-[6-(4-fluorophenyl)pyridazin-3-yl]sulfanyl-1-[(2S)-2-methylpiperidin-1-yl]ethanone
CID 6404234
1-(azetidin-1-yl)-2-[(5-phenyl-1H-imidazol-2-yl)sulfanyl]ethanone
CID 39044468
[1-(4-chlorophenyl)-3-(2-methylpiperidin-1-yl)-3-oxopropyl]urea
CID 42994936
2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]-1-[(2R)-2-methylpiperidin-1-yl]ethanone
CID 2087301
[(2R)-2-[5-(4-chlorophenyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-cyclobutylmethanone
CID 95771955
2-[[4-(4-chlorophenyl)-5-[(1S)-1-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-1-[(2S)-2-methylpiperidin-1-yl]ethanone
CID 30471534

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-chlorophenyl)-1H-imidazol-2-yl]sulfanyl]-1-(2-methylpiperidin-1-yl)ethanone?
The IUPAC name of 2-[[5-(4-chlorophenyl)-1H-imidazol-2-yl]sulfanyl]-1-(2-methylpiperidin-1-yl)ethanone (CID 3212460) is 2-[[5-(4-chlorophenyl)-1H-imidazol-2-yl]sulfanyl]-1-(2-methylpiperidin-1-yl)ethanone.
What is the SMILES notation for 2-[[5-(4-chlorophenyl)-1H-imidazol-2-yl]sulfanyl]-1-(2-methylpiperidin-1-yl)ethanone?
The canonical SMILES for 2-[[5-(4-chlorophenyl)-1H-imidazol-2-yl]sulfanyl]-1-(2-methylpiperidin-1-yl)ethanone is CC1CCCCN1C(=O)CSc1ncc(-c2ccc(Cl)cc2)[nH]1.
What is the InChIKey of 2-[[5-(4-chlorophenyl)-1H-imidazol-2-yl]sulfanyl]-1-(2-methylpiperidin-1-yl)ethanone?
The InChIKey is BNZMRXPLEPBACY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClN3OS/c1-12-4-2-3-9-21(12)16(22)11-23-17-19-10-15(20-17)13-5-7-14(18)8-6-13/h5-8,10,12H,2-4,9,11H2,1H3,(H,19,20).
What are the key properties of 2-[[5-(4-chlorophenyl)-1H-imidazol-2-yl]sulfanyl]-1-(2-methylpiperidin-1-yl)ethanone?
2-[[5-(4-chlorophenyl)-1H-imidazol-2-yl]sulfanyl]-1-(2-methylpiperidin-1-yl)ethanone has a molecular weight of 349.89 g/mol, XLogP of 4.22, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(4-chlorophenyl)-1H-imidazol-2-yl]sulfanyl]-1-(2-methylpiperidin-1-yl)ethanone is sourced from PubChem (CID 3212460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).