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

C18H28N2O3S — CID 72861374

IUPAC[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]-(2-propan-2-yl-1,3-thiazol-4-yl)methanone
SMILESCC(C)c1nc(C(=O)N2CC[C@@](O)(C3CCOCC3)[C@H](C)C2)cs1
InChIInChI=1S/C18H28N2O3S/c1-12(2)16-19-15(11-24-16)17(21)20-7-6-18(22,13(3)10-20)14-4-8-23-9-5-14/h11-14,22H,4-10H2,1-3H3/t13-,18+/m1/s1
InChIKeyIJYJTRZWNDEYMD-ACJLOTCBSA-N
MW352.50 g/mol
LogP2.91
Rot. Bonds3

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

[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]-(2-propan-2-yl-1,3-thiazol-4-yl)methanone (PubChem CID 72861374) has the molecular formula C18H28N2O3S and a molecular weight of 352.50 g/mol. Its IUPAC name is [(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]-(2-propan-2-yl-1,3-thiazol-4-yl)methanone.

Molecular Properties

Compound Name[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]-(2-propan-2-yl-1,3-thiazol-4-yl)methanone
PubChem CID72861374
Molecular FormulaC18H28N2O3S
Molecular Weight352.50 g/mol
Exact Mass352.18
IUPAC Name[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]-(2-propan-2-yl-1,3-thiazol-4-yl)methanone
SMILESCC(C)c1nc(C(=O)N2CC[C@@](O)(C3CCOCC3)[C@H](C)C2)cs1
InChIInChI=1S/C18H28N2O3S/c1-12(2)16-19-15(11-24-16)17(21)20-7-6-18(22,13(3)10-20)14-4-8-23-9-5-14/h11-14,22H,4-10H2,1-3H3/t13-,18+/m1/s1
InChIKeyIJYJTRZWNDEYMD-ACJLOTCBSA-N
XLogP2.91
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.50
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]-(2-propan-2-yl-1,3-thiazol-4-yl)methanone?
The IUPAC name of [(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]-(2-propan-2-yl-1,3-thiazol-4-yl)methanone (CID 72861374) is [(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]-(2-propan-2-yl-1,3-thiazol-4-yl)methanone.
What is the SMILES notation for [(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]-(2-propan-2-yl-1,3-thiazol-4-yl)methanone?
The canonical SMILES for [(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]-(2-propan-2-yl-1,3-thiazol-4-yl)methanone is CC(C)c1nc(C(=O)N2CC[C@@](O)(C3CCOCC3)[C@H](C)C2)cs1.
What is the InChIKey of [(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]-(2-propan-2-yl-1,3-thiazol-4-yl)methanone?
The InChIKey is IJYJTRZWNDEYMD-ACJLOTCBSA-N. The full InChI is InChI=1S/C18H28N2O3S/c1-12(2)16-19-15(11-24-16)17(21)20-7-6-18(22,13(3)10-20)14-4-8-23-9-5-14/h11-14,22H,4-10H2,1-3H3/t13-,18+/m1/s1.
What are the key properties of [(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]-(2-propan-2-yl-1,3-thiazol-4-yl)methanone?
[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]-(2-propan-2-yl-1,3-thiazol-4-yl)methanone has a molecular weight of 352.50 g/mol, XLogP of 2.91, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]-(2-propan-2-yl-1,3-thiazol-4-yl)methanone is sourced from PubChem (CID 72861374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).