1-(4-hydroxy-4-methylpiperidin-1-yl)-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]ethanone

C13H20N2O2S2 — CID 80706815

IUPAC1-(4-hydroxy-4-methylpiperidin-1-yl)-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]ethanone
SMILESCc1nc(CSCC(=O)N2CCC(C)(O)CC2)cs1
InChIInChI=1S/C13H20N2O2S2/c1-10-14-11(8-19-10)7-18-9-12(16)15-5-3-13(2,17)4-6-15/h8,17H,3-7,9H2,1-2H3
InChIKeyLSZYUUBSBQDVQR-UHFFFAOYSA-N
MW300.45 g/mol
LogP2.06
Rot. Bonds4

About 1-(4-hydroxy-4-methylpiperidin-1-yl)-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]ethanone

1-(4-hydroxy-4-methylpiperidin-1-yl)-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]ethanone (PubChem CID 80706815) has the molecular formula C13H20N2O2S2 and a molecular weight of 300.45 g/mol. Its IUPAC name is 1-(4-hydroxy-4-methylpiperidin-1-yl)-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]ethanone.

Molecular Properties

Compound Name1-(4-hydroxy-4-methylpiperidin-1-yl)-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]ethanone
PubChem CID80706815
Molecular FormulaC13H20N2O2S2
Molecular Weight300.45 g/mol
Exact Mass300.10
IUPAC Name1-(4-hydroxy-4-methylpiperidin-1-yl)-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]ethanone
SMILESCc1nc(CSCC(=O)N2CCC(C)(O)CC2)cs1
InChIInChI=1S/C13H20N2O2S2/c1-10-14-11(8-19-10)7-18-9-12(16)15-5-3-13(2,17)4-6-15/h8,17H,3-7,9H2,1-2H3
InChIKeyLSZYUUBSBQDVQR-UHFFFAOYSA-N
XLogP2.06
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.45
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-(4-hydroxy-4-methylpiperidin-1-yl)-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]ethanone with MolForge

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Related Compounds

(3R)-1-[2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]acetyl]piperidine-3-carboxylic acid
CID 81118867
2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]acetate
CID 7131479
1-[2-(hydroxymethyl)morpholin-4-yl]-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]ethanone
CID 81208290
(4-hydroxy-4-methylpiperidin-1-yl)-(2-methyl-1,3-thiazol-4-yl)methanone
CID 80707453
(2S)-1-[2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]acetyl]pyrrolidine-2-carboxylic acid
CID 61136706
3-methyl-1-[2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]acetyl]piperidine-2-carboxylic acid
CID 107069936
[2-(4-carbamoylpiperidin-1-yl)-2-oxoethyl] 2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]acetate
CID 9475402
ethyl 3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanoate
CID 112725057
N-(2-hydroxy-2-methylpropyl)-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]acetamide
CID 65110108
N-[(1-hydroxy-4-methylcyclohexyl)methyl]-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]acetamide
CID 65119811
2-ethyl-3-[2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]acetyl]-1,3-thiazolidine-4-carboxylic acid
CID 63791508
4-hydroxy-1-[2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoyl]piperidine-4-carboxylic acid
CID 119250807

Frequently Asked Questions

What is the IUPAC name of 1-(4-hydroxy-4-methylpiperidin-1-yl)-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]ethanone?
The IUPAC name of 1-(4-hydroxy-4-methylpiperidin-1-yl)-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]ethanone (CID 80706815) is 1-(4-hydroxy-4-methylpiperidin-1-yl)-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]ethanone.
What is the SMILES notation for 1-(4-hydroxy-4-methylpiperidin-1-yl)-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]ethanone?
The canonical SMILES for 1-(4-hydroxy-4-methylpiperidin-1-yl)-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]ethanone is Cc1nc(CSCC(=O)N2CCC(C)(O)CC2)cs1.
What is the InChIKey of 1-(4-hydroxy-4-methylpiperidin-1-yl)-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]ethanone?
The InChIKey is LSZYUUBSBQDVQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O2S2/c1-10-14-11(8-19-10)7-18-9-12(16)15-5-3-13(2,17)4-6-15/h8,17H,3-7,9H2,1-2H3.
What are the key properties of 1-(4-hydroxy-4-methylpiperidin-1-yl)-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]ethanone?
1-(4-hydroxy-4-methylpiperidin-1-yl)-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]ethanone has a molecular weight of 300.45 g/mol, XLogP of 2.06, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-hydroxy-4-methylpiperidin-1-yl)-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]ethanone is sourced from PubChem (CID 80706815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).