4-chloro-5-(1-hydroxypiperidin-2-yl)sulfanyl-2-octyl-1,2-thiazol-3-one

C16H27ClN2O2S2 — CID 59058378

IUPAC4-chloro-5-(1-hydroxypiperidin-2-yl)sulfanyl-2-octyl-1,2-thiazol-3-one
SMILESCCCCCCCCn1sc(SC2CCCCN2O)c(Cl)c1=O
InChIInChI=1S/C16H27ClN2O2S2/c1-2-3-4-5-6-8-12-19-15(20)14(17)16(23-19)22-13-10-7-9-11-18(13)21/h13,21H,2-12H2,1H3
InChIKeyJKEBBWNKOXWNHY-UHFFFAOYSA-N
MW378.99 g/mol
LogP5.22
Rot. Bonds9

About 4-chloro-5-(1-hydroxypiperidin-2-yl)sulfanyl-2-octyl-1,2-thiazol-3-one

4-chloro-5-(1-hydroxypiperidin-2-yl)sulfanyl-2-octyl-1,2-thiazol-3-one (PubChem CID 59058378) has the molecular formula C16H27ClN2O2S2 and a molecular weight of 378.99 g/mol. Its IUPAC name is 4-chloro-5-(1-hydroxypiperidin-2-yl)sulfanyl-2-octyl-1,2-thiazol-3-one.

Molecular Properties

Compound Name4-chloro-5-(1-hydroxypiperidin-2-yl)sulfanyl-2-octyl-1,2-thiazol-3-one
PubChem CID59058378
Molecular FormulaC16H27ClN2O2S2
Molecular Weight378.99 g/mol
Exact Mass378.12
IUPAC Name4-chloro-5-(1-hydroxypiperidin-2-yl)sulfanyl-2-octyl-1,2-thiazol-3-one
SMILESCCCCCCCCn1sc(SC2CCCCN2O)c(Cl)c1=O
InChIInChI=1S/C16H27ClN2O2S2/c1-2-3-4-5-6-8-12-19-15(20)14(17)16(23-19)22-13-10-7-9-11-18(13)21/h13,21H,2-12H2,1H3
InChIKeyJKEBBWNKOXWNHY-UHFFFAOYSA-N
XLogP5.22
TPSA45.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.99
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 4-chloro-5-(1-hydroxypiperidin-2-yl)sulfanyl-2-octyl-1,2-thiazol-3-one with MolForge

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Related Compounds

2-(1-hexylpiperidin-2-yl)cyclopentan-1-one
CID 79545160
2-(1-octylpiperidin-2-yl)cyclohexan-1-one
CID 79539887
2-octyl-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazine-1,4-dione
CID 115565161
1-octylpiperidine-4-carboxylic acid
CID 14745626
1-dodecylpiperidine-4-carboxylic acid
CID 62064821
3-hydroxy-1-pentylpyrrolidin-2-one
CID 117014185
cyclohexane-1,4-dicarboxylic acid;octane
CID 174889638
1-(1-heptylpiperidin-4-yl)pyrrolidine-2-carboxylic acid
CID 61020567
1-[2-(1-hydroxyethyl)piperidin-1-yl]octadecan-1-one
CID 174408643
3-ethyl-2-pentyl-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazine-1,4-dione
CID 79932621
3-ethylsulfanyl-1-heptylpyrrolidine-2,5-dione
CID 142573295
1-(1-octylpiperidin-2-yl)propan-2-one
CID 79537819

Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-(1-hydroxypiperidin-2-yl)sulfanyl-2-octyl-1,2-thiazol-3-one?
The IUPAC name of 4-chloro-5-(1-hydroxypiperidin-2-yl)sulfanyl-2-octyl-1,2-thiazol-3-one (CID 59058378) is 4-chloro-5-(1-hydroxypiperidin-2-yl)sulfanyl-2-octyl-1,2-thiazol-3-one.
What is the SMILES notation for 4-chloro-5-(1-hydroxypiperidin-2-yl)sulfanyl-2-octyl-1,2-thiazol-3-one?
The canonical SMILES for 4-chloro-5-(1-hydroxypiperidin-2-yl)sulfanyl-2-octyl-1,2-thiazol-3-one is CCCCCCCCn1sc(SC2CCCCN2O)c(Cl)c1=O.
What is the InChIKey of 4-chloro-5-(1-hydroxypiperidin-2-yl)sulfanyl-2-octyl-1,2-thiazol-3-one?
The InChIKey is JKEBBWNKOXWNHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27ClN2O2S2/c1-2-3-4-5-6-8-12-19-15(20)14(17)16(23-19)22-13-10-7-9-11-18(13)21/h13,21H,2-12H2,1H3.
What are the key properties of 4-chloro-5-(1-hydroxypiperidin-2-yl)sulfanyl-2-octyl-1,2-thiazol-3-one?
4-chloro-5-(1-hydroxypiperidin-2-yl)sulfanyl-2-octyl-1,2-thiazol-3-one has a molecular weight of 378.99 g/mol, XLogP of 5.22, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-(1-hydroxypiperidin-2-yl)sulfanyl-2-octyl-1,2-thiazol-3-one is sourced from PubChem (CID 59058378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).