1-[4-hydroxy-4-[(4-methyl-1,3-thiazol-2-yl)methyl]piperidin-1-yl]-2-(2-methylpropoxy)propan-1-one

C17H28N2O3S — CID 126828412

IUPAC1-[4-hydroxy-4-[(4-methyl-1,3-thiazol-2-yl)methyl]piperidin-1-yl]-2-(2-methylpropoxy)propan-1-one
SMILESCc1csc(CC2(O)CCN(C(=O)C(C)OCC(C)C)CC2)n1
InChIInChI=1S/C17H28N2O3S/c1-12(2)10-22-14(4)16(20)19-7-5-17(21,6-8-19)9-15-18-13(3)11-23-15/h11-12,14,21H,5-10H2,1-4H3
InChIKeyFYRUEICLWJPCLH-UHFFFAOYSA-N
MW340.49 g/mol
LogP2.41
Rot. Bonds6

About 1-[4-hydroxy-4-[(4-methyl-1,3-thiazol-2-yl)methyl]piperidin-1-yl]-2-(2-methylpropoxy)propan-1-one

1-[4-hydroxy-4-[(4-methyl-1,3-thiazol-2-yl)methyl]piperidin-1-yl]-2-(2-methylpropoxy)propan-1-one (PubChem CID 126828412) has the molecular formula C17H28N2O3S and a molecular weight of 340.49 g/mol. Its IUPAC name is 1-[4-hydroxy-4-[(4-methyl-1,3-thiazol-2-yl)methyl]piperidin-1-yl]-2-(2-methylpropoxy)propan-1-one.

Molecular Properties

Compound Name1-[4-hydroxy-4-[(4-methyl-1,3-thiazol-2-yl)methyl]piperidin-1-yl]-2-(2-methylpropoxy)propan-1-one
PubChem CID126828412
Molecular FormulaC17H28N2O3S
Molecular Weight340.49 g/mol
Exact Mass340.18
IUPAC Name1-[4-hydroxy-4-[(4-methyl-1,3-thiazol-2-yl)methyl]piperidin-1-yl]-2-(2-methylpropoxy)propan-1-one
SMILESCc1csc(CC2(O)CCN(C(=O)C(C)OCC(C)C)CC2)n1
InChIInChI=1S/C17H28N2O3S/c1-12(2)10-22-14(4)16(20)19-7-5-17(21,6-8-19)9-15-18-13(3)11-23-15/h11-12,14,21H,5-10H2,1-4H3
InChIKeyFYRUEICLWJPCLH-UHFFFAOYSA-N
XLogP2.41
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.49
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-hydroxy-4-[(4-methyl-1,3-thiazol-2-yl)methyl]piperidin-1-yl]-2-(2-methylpropoxy)propan-1-one?
The IUPAC name of 1-[4-hydroxy-4-[(4-methyl-1,3-thiazol-2-yl)methyl]piperidin-1-yl]-2-(2-methylpropoxy)propan-1-one (CID 126828412) is 1-[4-hydroxy-4-[(4-methyl-1,3-thiazol-2-yl)methyl]piperidin-1-yl]-2-(2-methylpropoxy)propan-1-one.
What is the SMILES notation for 1-[4-hydroxy-4-[(4-methyl-1,3-thiazol-2-yl)methyl]piperidin-1-yl]-2-(2-methylpropoxy)propan-1-one?
The canonical SMILES for 1-[4-hydroxy-4-[(4-methyl-1,3-thiazol-2-yl)methyl]piperidin-1-yl]-2-(2-methylpropoxy)propan-1-one is Cc1csc(CC2(O)CCN(C(=O)C(C)OCC(C)C)CC2)n1.
What is the InChIKey of 1-[4-hydroxy-4-[(4-methyl-1,3-thiazol-2-yl)methyl]piperidin-1-yl]-2-(2-methylpropoxy)propan-1-one?
The InChIKey is FYRUEICLWJPCLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N2O3S/c1-12(2)10-22-14(4)16(20)19-7-5-17(21,6-8-19)9-15-18-13(3)11-23-15/h11-12,14,21H,5-10H2,1-4H3.
What are the key properties of 1-[4-hydroxy-4-[(4-methyl-1,3-thiazol-2-yl)methyl]piperidin-1-yl]-2-(2-methylpropoxy)propan-1-one?
1-[4-hydroxy-4-[(4-methyl-1,3-thiazol-2-yl)methyl]piperidin-1-yl]-2-(2-methylpropoxy)propan-1-one has a molecular weight of 340.49 g/mol, XLogP of 2.41, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-hydroxy-4-[(4-methyl-1,3-thiazol-2-yl)methyl]piperidin-1-yl]-2-(2-methylpropoxy)propan-1-one is sourced from PubChem (CID 126828412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).