[4-(1,3-dithian-2-yl)phenyl]-(2-ethylpiperidin-1-yl)methanone

C18H25NOS2 — CID 86979053

IUPAC[4-(1,3-dithian-2-yl)phenyl]-(2-ethylpiperidin-1-yl)methanone
SMILESCCC1CCCCN1C(=O)c1ccc(C2SCCCS2)cc1
InChIInChI=1S/C18H25NOS2/c1-2-16-6-3-4-11-19(16)17(20)14-7-9-15(10-8-14)18-21-12-5-13-22-18/h7-10,16,18H,2-6,11-13H2,1H3
InChIKeyKQOKXAWZHYFKGB-UHFFFAOYSA-N
MW335.54 g/mol
LogP4.96
Rot. Bonds3

About [4-(1,3-dithian-2-yl)phenyl]-(2-ethylpiperidin-1-yl)methanone

[4-(1,3-dithian-2-yl)phenyl]-(2-ethylpiperidin-1-yl)methanone (PubChem CID 86979053) has the molecular formula C18H25NOS2 and a molecular weight of 335.54 g/mol. Its IUPAC name is [4-(1,3-dithian-2-yl)phenyl]-(2-ethylpiperidin-1-yl)methanone.

Molecular Properties

Compound Name[4-(1,3-dithian-2-yl)phenyl]-(2-ethylpiperidin-1-yl)methanone
PubChem CID86979053
Molecular FormulaC18H25NOS2
Molecular Weight335.54 g/mol
Exact Mass335.14
IUPAC Name[4-(1,3-dithian-2-yl)phenyl]-(2-ethylpiperidin-1-yl)methanone
SMILESCCC1CCCCN1C(=O)c1ccc(C2SCCCS2)cc1
InChIInChI=1S/C18H25NOS2/c1-2-16-6-3-4-11-19(16)17(20)14-7-9-15(10-8-14)18-21-12-5-13-22-18/h7-10,16,18H,2-6,11-13H2,1H3
InChIKeyKQOKXAWZHYFKGB-UHFFFAOYSA-N
XLogP4.96
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.54
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[4-[(2S)-2-ethylpiperidine-1-carbonyl]phenyl]-[(2R)-2-ethylpiperidin-1-yl]methanone
CID 1087323
N-[[1-[4-(1,3-dithian-2-yl)benzoyl]piperidin-2-yl]methyl]methanesulfonamide
CID 43073333
[4-(1,3-dithiolan-2-yl)phenyl]-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 119650154
1-[4-[4-(2-ethylpiperidine-1-carbonyl)benzoyl]piperazin-1-yl]ethanone
CID 109046470
(2-ethylpiperidin-1-yl)-(4-hydrazinylphenyl)methanone
CID 62242268
[4-(ethylamino)phenyl]-(2-ethylpiperidin-1-yl)methanone
CID 62168251
(2-ethylpyrrolidin-1-yl)-(4-pyrrolidin-1-ylphenyl)methanone
CID 110619094
[4-(aminomethyl)phenyl]-(2-ethylpyrrolidin-1-yl)methanone
CID 55029111
[4-(1,3-dithian-2-yl)phenyl]-(2-pyridin-4-ylazepan-1-yl)methanone
CID 86998562
1-[4-(1,3-dithiolan-2-yl)benzoyl]piperidine-2-carboxamide
CID 112758779
(2-ethylpiperidin-1-yl)-[4-(4-hydroxypiperidin-1-yl)phenyl]methanone
CID 111331478
1-[4-(1,3-dithian-2-yl)benzoyl]-N,N-dimethylpyrrolidine-2-carboxamide
CID 86915871

Frequently Asked Questions

What is the IUPAC name of [4-(1,3-dithian-2-yl)phenyl]-(2-ethylpiperidin-1-yl)methanone?
The IUPAC name of [4-(1,3-dithian-2-yl)phenyl]-(2-ethylpiperidin-1-yl)methanone (CID 86979053) is [4-(1,3-dithian-2-yl)phenyl]-(2-ethylpiperidin-1-yl)methanone.
What is the SMILES notation for [4-(1,3-dithian-2-yl)phenyl]-(2-ethylpiperidin-1-yl)methanone?
The canonical SMILES for [4-(1,3-dithian-2-yl)phenyl]-(2-ethylpiperidin-1-yl)methanone is CCC1CCCCN1C(=O)c1ccc(C2SCCCS2)cc1.
What is the InChIKey of [4-(1,3-dithian-2-yl)phenyl]-(2-ethylpiperidin-1-yl)methanone?
The InChIKey is KQOKXAWZHYFKGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NOS2/c1-2-16-6-3-4-11-19(16)17(20)14-7-9-15(10-8-14)18-21-12-5-13-22-18/h7-10,16,18H,2-6,11-13H2,1H3.
What are the key properties of [4-(1,3-dithian-2-yl)phenyl]-(2-ethylpiperidin-1-yl)methanone?
[4-(1,3-dithian-2-yl)phenyl]-(2-ethylpiperidin-1-yl)methanone has a molecular weight of 335.54 g/mol, XLogP of 4.96, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1,3-dithian-2-yl)phenyl]-(2-ethylpiperidin-1-yl)methanone is sourced from PubChem (CID 86979053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).