[(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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Related Compounds

(3R*,4R*)-3-methyl-1-[(4-methyl-1,3-thiazol-2-yl)methyl]-4-(tetrahydro-2H-pyran-4-yl)-4-piperidinol
CID 72887759
{(3R*,5R*)-5-(morpholin-4-ylmethyl)-1-[(2-propyl-1,3-thiazol-4-yl)carbonyl]piperidin-3-yl}methanol
CID 72894631
[(1R,5S)-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-(2-propan-2-yl-1,3-thiazol-4-yl)methanone
CID 155559524
3-{(3R*,4S*)-4-(4-methylpiperazin-1-yl)-1-[(2-methyl-1,3-thiazol-4-yl)carbonyl]piperidin-3-yl}propan-1-ol
CID 72843226
(3R*,4R*)-1-({2-[(dimethylamino)methyl]-1,3-thiazol-4-yl}carbonyl)-4-(2-methoxyethyl)-3-methyl-4-piperidinol
CID 72868948
(1R*,3S*)-7-({2-[(dimethylamino)methyl]-1,3-thiazol-4-yl}carbonyl)-7-azaspiro[3.5]nonane-1,3-diol
CID 72941082
(3R*,4R*)-3-methyl-1-{[2-(methylamino)-1,3-thiazol-4-yl]carbonyl}-4-(tetrahydro-2H-pyran-4-yl)-4-piperidinol
CID 72845787
(1S*,5R*)-6-[(2-isopropyl-1,3-thiazol-4-yl)carbonyl]-3-(tetrahydro-2H-pyran-4-yl)-3,6-diazabicyclo[3.2.2]nonane
CID 72894326
[(6S)-6-cyclobutyl-1,4-oxazepan-4-yl]-[2-(2-methylpropyl)-1,3-thiazol-4-yl]methanone
CID 164629011
(3S*,4R*)-3-ethyl-4-methyl-1-[(2-propyl-1,3-thiazol-4-yl)carbonyl]piperidin-4-ol
CID 56739621
(4aS*,8aS*)-2-({2-[(dimethylamino)methyl]-1,3-thiazol-4-yl}carbonyl)octahydroisoquinolin-4a(2H)-ol
CID 56879188
9-({2-[(Dimethylamino)methyl]-1,3-thiazol-4-yl}carbonyl)-1-oxa-9-azaspiro[5.5]undecan-5-ol
CID 72917101

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).