1-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone

C17H26N2O3S — CID 72882568

IUPAC1-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone
SMILESCc1nc(CC(=O)N2CC[C@@](O)(C3CCOCC3)[C@H](C)C2)cs1
InChIInChI=1S/C17H26N2O3S/c1-12-10-19(16(20)9-15-11-23-13(2)18-15)6-5-17(12,21)14-3-7-22-8-4-14/h11-12,14,21H,3-10H2,1-2H3/t12-,17+/m1/s1
InChIKeyYKLLSYNGUXNQQY-PXAZEXFGSA-N
MW338.47 g/mol
LogP2.02
Rot. Bonds3

About 1-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone

1-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone (PubChem CID 72882568) has the molecular formula C17H26N2O3S and a molecular weight of 338.47 g/mol. Its IUPAC name is 1-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone.

Molecular Properties

Compound Name1-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone
PubChem CID72882568
Molecular FormulaC17H26N2O3S
Molecular Weight338.47 g/mol
Exact Mass338.17
IUPAC Name1-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone
SMILESCc1nc(CC(=O)N2CC[C@@](O)(C3CCOCC3)[C@H](C)C2)cs1
InChIInChI=1S/C17H26N2O3S/c1-12-10-19(16(20)9-15-11-23-13(2)18-15)6-5-17(12,21)14-3-7-22-8-4-14/h11-12,14,21H,3-10H2,1-2H3/t12-,17+/m1/s1
InChIKeyYKLLSYNGUXNQQY-PXAZEXFGSA-N
XLogP2.02
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.47
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone?
The IUPAC name of 1-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone (CID 72882568) is 1-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone.
What is the SMILES notation for 1-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone?
The canonical SMILES for 1-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone is Cc1nc(CC(=O)N2CC[C@@](O)(C3CCOCC3)[C@H](C)C2)cs1.
What is the InChIKey of 1-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone?
The InChIKey is YKLLSYNGUXNQQY-PXAZEXFGSA-N. The full InChI is InChI=1S/C17H26N2O3S/c1-12-10-19(16(20)9-15-11-23-13(2)18-15)6-5-17(12,21)14-3-7-22-8-4-14/h11-12,14,21H,3-10H2,1-2H3/t12-,17+/m1/s1.
What are the key properties of 1-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone?
1-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone has a molecular weight of 338.47 g/mol, XLogP of 2.02, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone is sourced from PubChem (CID 72882568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).