2-[9-(cyclopropylmethoxy)-3-azabicyclo[3.3.1]nonan-3-yl]-1,3,4-thiadiazole

C14H21N3OS — CID 131649067

IUPAC2-[9-(cyclopropylmethoxy)-3-azabicyclo[3.3.1]nonan-3-yl]-1,3,4-thiadiazole
SMILESc1nnc(N2CC3CCCC(C2)C3OCC2CC2)s1
InChIInChI=1S/C14H21N3OS/c1-2-11-6-17(14-16-15-9-19-14)7-12(3-1)13(11)18-8-10-4-5-10/h9-13H,1-8H2
InChIKeyQEEUUASEPMHVPA-UHFFFAOYSA-N
MW279.41 g/mol
LogP2.57
Rot. Bonds4

About 2-[9-(cyclopropylmethoxy)-3-azabicyclo[3.3.1]nonan-3-yl]-1,3,4-thiadiazole

2-[9-(cyclopropylmethoxy)-3-azabicyclo[3.3.1]nonan-3-yl]-1,3,4-thiadiazole (PubChem CID 131649067) has the molecular formula C14H21N3OS and a molecular weight of 279.41 g/mol. Its IUPAC name is 2-[9-(cyclopropylmethoxy)-3-azabicyclo[3.3.1]nonan-3-yl]-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-[9-(cyclopropylmethoxy)-3-azabicyclo[3.3.1]nonan-3-yl]-1,3,4-thiadiazole
PubChem CID131649067
Molecular FormulaC14H21N3OS
Molecular Weight279.41 g/mol
Exact Mass279.14
IUPAC Name2-[9-(cyclopropylmethoxy)-3-azabicyclo[3.3.1]nonan-3-yl]-1,3,4-thiadiazole
SMILESc1nnc(N2CC3CCCC(C2)C3OCC2CC2)s1
InChIInChI=1S/C14H21N3OS/c1-2-11-6-17(14-16-15-9-19-14)7-12(3-1)13(11)18-8-10-4-5-10/h9-13H,1-8H2
InChIKeyQEEUUASEPMHVPA-UHFFFAOYSA-N
XLogP2.57
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.41
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[9-(cyclopropylmethoxy)-3-azabicyclo[3.3.1]nonan-3-yl]-1,3,4-thiadiazole?
The IUPAC name of 2-[9-(cyclopropylmethoxy)-3-azabicyclo[3.3.1]nonan-3-yl]-1,3,4-thiadiazole (CID 131649067) is 2-[9-(cyclopropylmethoxy)-3-azabicyclo[3.3.1]nonan-3-yl]-1,3,4-thiadiazole.
What is the SMILES notation for 2-[9-(cyclopropylmethoxy)-3-azabicyclo[3.3.1]nonan-3-yl]-1,3,4-thiadiazole?
The canonical SMILES for 2-[9-(cyclopropylmethoxy)-3-azabicyclo[3.3.1]nonan-3-yl]-1,3,4-thiadiazole is c1nnc(N2CC3CCCC(C2)C3OCC2CC2)s1.
What is the InChIKey of 2-[9-(cyclopropylmethoxy)-3-azabicyclo[3.3.1]nonan-3-yl]-1,3,4-thiadiazole?
The InChIKey is QEEUUASEPMHVPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3OS/c1-2-11-6-17(14-16-15-9-19-14)7-12(3-1)13(11)18-8-10-4-5-10/h9-13H,1-8H2.
What are the key properties of 2-[9-(cyclopropylmethoxy)-3-azabicyclo[3.3.1]nonan-3-yl]-1,3,4-thiadiazole?
2-[9-(cyclopropylmethoxy)-3-azabicyclo[3.3.1]nonan-3-yl]-1,3,4-thiadiazole has a molecular weight of 279.41 g/mol, XLogP of 2.57, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[9-(cyclopropylmethoxy)-3-azabicyclo[3.3.1]nonan-3-yl]-1,3,4-thiadiazole is sourced from PubChem (CID 131649067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).