1-(4-hydroxypiperidin-1-yl)-3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propan-1-one

C13H20N2O2S2 — CID 43418543

IUPAC1-(4-hydroxypiperidin-1-yl)-3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propan-1-one
SMILESCc1nc(CSCCC(=O)N2CCC(O)CC2)cs1
InChIInChI=1S/C13H20N2O2S2/c1-10-14-11(9-19-10)8-18-7-4-13(17)15-5-2-12(16)3-6-15/h9,12,16H,2-8H2,1H3
InChIKeyZTQPNMQPHQXWBZ-UHFFFAOYSA-N
MW300.45 g/mol
LogP2.06
Rot. Bonds5

About 1-(4-hydroxypiperidin-1-yl)-3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propan-1-one

1-(4-hydroxypiperidin-1-yl)-3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propan-1-one (PubChem CID 43418543) has the molecular formula C13H20N2O2S2 and a molecular weight of 300.45 g/mol. Its IUPAC name is 1-(4-hydroxypiperidin-1-yl)-3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propan-1-one.

Molecular Properties

Compound Name1-(4-hydroxypiperidin-1-yl)-3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propan-1-one
PubChem CID43418543
Molecular FormulaC13H20N2O2S2
Molecular Weight300.45 g/mol
Exact Mass300.10
IUPAC Name1-(4-hydroxypiperidin-1-yl)-3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propan-1-one
SMILESCc1nc(CSCCC(=O)N2CCC(O)CC2)cs1
InChIInChI=1S/C13H20N2O2S2/c1-10-14-11(9-19-10)8-18-7-4-13(17)15-5-2-12(16)3-6-15/h9,12,16H,2-8H2,1H3
InChIKeyZTQPNMQPHQXWBZ-UHFFFAOYSA-N
XLogP2.06
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
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

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-hydroxypiperidin-1-yl)-3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propan-1-one?
The IUPAC name of 1-(4-hydroxypiperidin-1-yl)-3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propan-1-one (CID 43418543) is 1-(4-hydroxypiperidin-1-yl)-3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propan-1-one.
What is the SMILES notation for 1-(4-hydroxypiperidin-1-yl)-3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propan-1-one?
The canonical SMILES for 1-(4-hydroxypiperidin-1-yl)-3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propan-1-one is Cc1nc(CSCCC(=O)N2CCC(O)CC2)cs1.
What is the InChIKey of 1-(4-hydroxypiperidin-1-yl)-3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propan-1-one?
The InChIKey is ZTQPNMQPHQXWBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O2S2/c1-10-14-11(9-19-10)8-18-7-4-13(17)15-5-2-12(16)3-6-15/h9,12,16H,2-8H2,1H3.
What are the key properties of 1-(4-hydroxypiperidin-1-yl)-3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propan-1-one?
1-(4-hydroxypiperidin-1-yl)-3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propan-1-one has a molecular weight of 300.45 g/mol, XLogP of 2.06, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-hydroxypiperidin-1-yl)-3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propan-1-one is sourced from PubChem (CID 43418543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).