(3S,4R)-3-(hydroxymethyl)-3-(3-methoxypropyl)-1-(5-methyl-1,3,4-thiadiazol-2-yl)piperidin-4-ol

C13H23N3O3S — CID 155504004

IUPAC(3S,4R)-3-(hydroxymethyl)-3-(3-methoxypropyl)-1-(5-methyl-1,3,4-thiadiazol-2-yl)piperidin-4-ol
SMILESCOCCC[C@@]1(CO)CN(c2nnc(C)s2)CC[C@H]1O
InChIInChI=1S/C13H23N3O3S/c1-10-14-15-12(20-10)16-6-4-11(18)13(8-16,9-17)5-3-7-19-2/h11,17-18H,3-9H2,1-2H3/t11-,13+/m1/s1
InChIKeyBJLFRODSKWIDCK-YPMHNXCESA-N
MW301.41 g/mol
LogP0.82
Rot. Bonds6

About (3S,4R)-3-(hydroxymethyl)-3-(3-methoxypropyl)-1-(5-methyl-1,3,4-thiadiazol-2-yl)piperidin-4-ol

(3S,4R)-3-(hydroxymethyl)-3-(3-methoxypropyl)-1-(5-methyl-1,3,4-thiadiazol-2-yl)piperidin-4-ol (PubChem CID 155504004) has the molecular formula C13H23N3O3S and a molecular weight of 301.41 g/mol. Its IUPAC name is (3S,4R)-3-(hydroxymethyl)-3-(3-methoxypropyl)-1-(5-methyl-1,3,4-thiadiazol-2-yl)piperidin-4-ol.

Molecular Properties

Compound Name(3S,4R)-3-(hydroxymethyl)-3-(3-methoxypropyl)-1-(5-methyl-1,3,4-thiadiazol-2-yl)piperidin-4-ol
PubChem CID155504004
Molecular FormulaC13H23N3O3S
Molecular Weight301.41 g/mol
Exact Mass301.15
IUPAC Name(3S,4R)-3-(hydroxymethyl)-3-(3-methoxypropyl)-1-(5-methyl-1,3,4-thiadiazol-2-yl)piperidin-4-ol
SMILESCOCCC[C@@]1(CO)CN(c2nnc(C)s2)CC[C@H]1O
InChIInChI=1S/C13H23N3O3S/c1-10-14-15-12(20-10)16-6-4-11(18)13(8-16,9-17)5-3-7-19-2/h11,17-18H,3-9H2,1-2H3/t11-,13+/m1/s1
InChIKeyBJLFRODSKWIDCK-YPMHNXCESA-N
XLogP0.82
TPSA78.71 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.41
LogP ≤ 50.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-3-(hydroxymethyl)-3-(3-methoxypropyl)-1-(5-methyl-1,3,4-thiadiazol-2-yl)piperidin-4-ol?
The IUPAC name of (3S,4R)-3-(hydroxymethyl)-3-(3-methoxypropyl)-1-(5-methyl-1,3,4-thiadiazol-2-yl)piperidin-4-ol (CID 155504004) is (3S,4R)-3-(hydroxymethyl)-3-(3-methoxypropyl)-1-(5-methyl-1,3,4-thiadiazol-2-yl)piperidin-4-ol.
What is the SMILES notation for (3S,4R)-3-(hydroxymethyl)-3-(3-methoxypropyl)-1-(5-methyl-1,3,4-thiadiazol-2-yl)piperidin-4-ol?
The canonical SMILES for (3S,4R)-3-(hydroxymethyl)-3-(3-methoxypropyl)-1-(5-methyl-1,3,4-thiadiazol-2-yl)piperidin-4-ol is COCCC[C@@]1(CO)CN(c2nnc(C)s2)CC[C@H]1O.
What is the InChIKey of (3S,4R)-3-(hydroxymethyl)-3-(3-methoxypropyl)-1-(5-methyl-1,3,4-thiadiazol-2-yl)piperidin-4-ol?
The InChIKey is BJLFRODSKWIDCK-YPMHNXCESA-N. The full InChI is InChI=1S/C13H23N3O3S/c1-10-14-15-12(20-10)16-6-4-11(18)13(8-16,9-17)5-3-7-19-2/h11,17-18H,3-9H2,1-2H3/t11-,13+/m1/s1.
What are the key properties of (3S,4R)-3-(hydroxymethyl)-3-(3-methoxypropyl)-1-(5-methyl-1,3,4-thiadiazol-2-yl)piperidin-4-ol?
(3S,4R)-3-(hydroxymethyl)-3-(3-methoxypropyl)-1-(5-methyl-1,3,4-thiadiazol-2-yl)piperidin-4-ol has a molecular weight of 301.41 g/mol, XLogP of 0.82, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-3-(hydroxymethyl)-3-(3-methoxypropyl)-1-(5-methyl-1,3,4-thiadiazol-2-yl)piperidin-4-ol is sourced from PubChem (CID 155504004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).