(1S,3S)-3-ethoxy-7-(5-propyl-1,3,4-thiadiazol-2-yl)-7-azaspiro[3.5]nonan-1-ol

C15H25N3O2S — CID 97228575

IUPAC(1S,3S)-3-ethoxy-7-(5-propyl-1,3,4-thiadiazol-2-yl)-7-azaspiro[3.5]nonan-1-ol
SMILESCCCc1nnc(N2CCC3(CC2)[C@@H](OCC)C[C@@H]3O)s1
InChIInChI=1S/C15H25N3O2S/c1-3-5-13-16-17-14(21-13)18-8-6-15(7-9-18)11(19)10-12(15)20-4-2/h11-12,19H,3-10H2,1-2H3/t11-,12-/m0/s1
InChIKeyROIKHFOESOOVTJ-RYUDHWBXSA-N
MW311.45 g/mol
LogP2.25
Rot. Bonds5

About (1S,3S)-3-ethoxy-7-(5-propyl-1,3,4-thiadiazol-2-yl)-7-azaspiro[3.5]nonan-1-ol

(1S,3S)-3-ethoxy-7-(5-propyl-1,3,4-thiadiazol-2-yl)-7-azaspiro[3.5]nonan-1-ol (PubChem CID 97228575) has the molecular formula C15H25N3O2S and a molecular weight of 311.45 g/mol. Its IUPAC name is (1S,3S)-3-ethoxy-7-(5-propyl-1,3,4-thiadiazol-2-yl)-7-azaspiro[3.5]nonan-1-ol.

Molecular Properties

Compound Name(1S,3S)-3-ethoxy-7-(5-propyl-1,3,4-thiadiazol-2-yl)-7-azaspiro[3.5]nonan-1-ol
PubChem CID97228575
Molecular FormulaC15H25N3O2S
Molecular Weight311.45 g/mol
Exact Mass311.17
IUPAC Name(1S,3S)-3-ethoxy-7-(5-propyl-1,3,4-thiadiazol-2-yl)-7-azaspiro[3.5]nonan-1-ol
SMILESCCCc1nnc(N2CCC3(CC2)[C@@H](OCC)C[C@@H]3O)s1
InChIInChI=1S/C15H25N3O2S/c1-3-5-13-16-17-14(21-13)18-8-6-15(7-9-18)11(19)10-12(15)20-4-2/h11-12,19H,3-10H2,1-2H3/t11-,12-/m0/s1
InChIKeyROIKHFOESOOVTJ-RYUDHWBXSA-N
XLogP2.25
TPSA58.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.45
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (1S,3S)-3-ethoxy-7-(5-propyl-1,3,4-thiadiazol-2-yl)-7-azaspiro[3.5]nonan-1-ol?
The IUPAC name of (1S,3S)-3-ethoxy-7-(5-propyl-1,3,4-thiadiazol-2-yl)-7-azaspiro[3.5]nonan-1-ol (CID 97228575) is (1S,3S)-3-ethoxy-7-(5-propyl-1,3,4-thiadiazol-2-yl)-7-azaspiro[3.5]nonan-1-ol.
What is the SMILES notation for (1S,3S)-3-ethoxy-7-(5-propyl-1,3,4-thiadiazol-2-yl)-7-azaspiro[3.5]nonan-1-ol?
The canonical SMILES for (1S,3S)-3-ethoxy-7-(5-propyl-1,3,4-thiadiazol-2-yl)-7-azaspiro[3.5]nonan-1-ol is CCCc1nnc(N2CCC3(CC2)[C@@H](OCC)C[C@@H]3O)s1.
What is the InChIKey of (1S,3S)-3-ethoxy-7-(5-propyl-1,3,4-thiadiazol-2-yl)-7-azaspiro[3.5]nonan-1-ol?
The InChIKey is ROIKHFOESOOVTJ-RYUDHWBXSA-N. The full InChI is InChI=1S/C15H25N3O2S/c1-3-5-13-16-17-14(21-13)18-8-6-15(7-9-18)11(19)10-12(15)20-4-2/h11-12,19H,3-10H2,1-2H3/t11-,12-/m0/s1.
What are the key properties of (1S,3S)-3-ethoxy-7-(5-propyl-1,3,4-thiadiazol-2-yl)-7-azaspiro[3.5]nonan-1-ol?
(1S,3S)-3-ethoxy-7-(5-propyl-1,3,4-thiadiazol-2-yl)-7-azaspiro[3.5]nonan-1-ol has a molecular weight of 311.45 g/mol, XLogP of 2.25, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S)-3-ethoxy-7-(5-propyl-1,3,4-thiadiazol-2-yl)-7-azaspiro[3.5]nonan-1-ol is sourced from PubChem (CID 97228575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).