(3S,4R)-1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-4-(hydroxymethyl)-4-propylpiperidin-3-ol

C15H26N2O2S — CID 134696890

IUPAC(3S,4R)-1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-4-(hydroxymethyl)-4-propylpiperidin-3-ol
SMILESCCC[C@]1(CO)CCN(Cc2nc(C)c(C)s2)C[C@H]1O
InChIInChI=1S/C15H26N2O2S/c1-4-5-15(10-18)6-7-17(8-13(15)19)9-14-16-11(2)12(3)20-14/h13,18-19H,4-10H2,1-3H3/t13-,15-/m1/s1
InChIKeyRCGLBJRQQDVMTF-UKRRQHHQSA-N
MW298.45 g/mol
LogP2.11
Rot. Bonds5

About (3S,4R)-1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-4-(hydroxymethyl)-4-propylpiperidin-3-ol

(3S,4R)-1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-4-(hydroxymethyl)-4-propylpiperidin-3-ol (PubChem CID 134696890) has the molecular formula C15H26N2O2S and a molecular weight of 298.45 g/mol. Its IUPAC name is (3S,4R)-1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-4-(hydroxymethyl)-4-propylpiperidin-3-ol.

Molecular Properties

Compound Name(3S,4R)-1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-4-(hydroxymethyl)-4-propylpiperidin-3-ol
PubChem CID134696890
Molecular FormulaC15H26N2O2S
Molecular Weight298.45 g/mol
Exact Mass298.17
IUPAC Name(3S,4R)-1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-4-(hydroxymethyl)-4-propylpiperidin-3-ol
SMILESCCC[C@]1(CO)CCN(Cc2nc(C)c(C)s2)C[C@H]1O
InChIInChI=1S/C15H26N2O2S/c1-4-5-15(10-18)6-7-17(8-13(15)19)9-14-16-11(2)12(3)20-14/h13,18-19H,4-10H2,1-3H3/t13-,15-/m1/s1
InChIKeyRCGLBJRQQDVMTF-UKRRQHHQSA-N
XLogP2.11
TPSA56.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.45
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-4-(hydroxymethyl)-4-propylpiperidin-3-ol?
The IUPAC name of (3S,4R)-1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-4-(hydroxymethyl)-4-propylpiperidin-3-ol (CID 134696890) is (3S,4R)-1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-4-(hydroxymethyl)-4-propylpiperidin-3-ol.
What is the SMILES notation for (3S,4R)-1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-4-(hydroxymethyl)-4-propylpiperidin-3-ol?
The canonical SMILES for (3S,4R)-1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-4-(hydroxymethyl)-4-propylpiperidin-3-ol is CCC[C@]1(CO)CCN(Cc2nc(C)c(C)s2)C[C@H]1O.
What is the InChIKey of (3S,4R)-1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-4-(hydroxymethyl)-4-propylpiperidin-3-ol?
The InChIKey is RCGLBJRQQDVMTF-UKRRQHHQSA-N. The full InChI is InChI=1S/C15H26N2O2S/c1-4-5-15(10-18)6-7-17(8-13(15)19)9-14-16-11(2)12(3)20-14/h13,18-19H,4-10H2,1-3H3/t13-,15-/m1/s1.
What are the key properties of (3S,4R)-1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-4-(hydroxymethyl)-4-propylpiperidin-3-ol?
(3S,4R)-1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-4-(hydroxymethyl)-4-propylpiperidin-3-ol has a molecular weight of 298.45 g/mol, XLogP of 2.11, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-4-(hydroxymethyl)-4-propylpiperidin-3-ol is sourced from PubChem (CID 134696890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).