3-ethyl-5-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)-1,2,4-thiadiazole

C12H20N4S — CID 71861523

IUPAC3-ethyl-5-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)-1,2,4-thiadiazole
SMILESCCc1nsc(N2CCC3CCC(C2)N3C)n1
InChIInChI=1S/C12H20N4S/c1-3-11-13-12(17-14-11)16-7-6-9-4-5-10(8-16)15(9)2/h9-10H,3-8H2,1-2H3
InChIKeyCAMFXUKTQGIFLS-UHFFFAOYSA-N
MW252.39 g/mol
LogP1.77
Rot. Bonds2

About 3-ethyl-5-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)-1,2,4-thiadiazole

3-ethyl-5-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)-1,2,4-thiadiazole (PubChem CID 71861523) has the molecular formula C12H20N4S and a molecular weight of 252.39 g/mol. Its IUPAC name is 3-ethyl-5-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)-1,2,4-thiadiazole.

Molecular Properties

Compound Name3-ethyl-5-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)-1,2,4-thiadiazole
PubChem CID71861523
Molecular FormulaC12H20N4S
Molecular Weight252.39 g/mol
Exact Mass252.14
IUPAC Name3-ethyl-5-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)-1,2,4-thiadiazole
SMILESCCc1nsc(N2CCC3CCC(C2)N3C)n1
InChIInChI=1S/C12H20N4S/c1-3-11-13-12(17-14-11)16-7-6-9-4-5-10(8-16)15(9)2/h9-10H,3-8H2,1-2H3
InChIKeyCAMFXUKTQGIFLS-UHFFFAOYSA-N
XLogP1.77
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.39
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-[[cycloheptyl(methyl)amino]methyl]-N,N-dimethyl-1,2,4-thiadiazol-5-amine
CID 71852857
3-Propan-2-yl-5-(9-propan-2-yl-3,9-diazabicyclo[4.2.1]nonan-3-yl)-1,2,4-thiadiazole
CID 71924184
3-methyl-5-[(3S)-3-pyrrolidin-1-ylazepan-1-yl]-1,2,4-thiadiazole
CID 99811991
3-ethyl-5-[(2S)-2-ethyl-4-methyl-1,4-diazepan-1-yl]-1,2,4-thiadiazole
CID 164632064
5-(3,9-Diazabicyclo[4.2.1]nonan-3-yl)-3-(trifluoromethyl)-1,2,4-thiadiazole
CID 107305475
N-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)-3-methyl-1,2,4-thiadiazol-5-amine
CID 65267753
3-[4-(3-Propyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]pentan-1-amine
CID 65270395
3-[4-(3-Ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]pentan-1-amine
CID 65270396
N-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)-3-propyl-1,2,4-thiadiazol-5-amine
CID 65277119
3-ethyl-N-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)-1,2,4-thiadiazol-5-amine
CID 65277172
3-Ethyl-5-(9-propan-2-yl-3,9-diazabicyclo[4.2.1]nonan-3-yl)-1,2,4-thiadiazole
CID 71924185
3-Cyclopropyl-5-(9-propan-2-yl-3,9-diazabicyclo[4.2.1]nonan-3-yl)-1,2,4-thiadiazole
CID 71924186

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-5-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)-1,2,4-thiadiazole?
The IUPAC name of 3-ethyl-5-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)-1,2,4-thiadiazole (CID 71861523) is 3-ethyl-5-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)-1,2,4-thiadiazole.
What is the SMILES notation for 3-ethyl-5-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)-1,2,4-thiadiazole?
The canonical SMILES for 3-ethyl-5-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)-1,2,4-thiadiazole is CCc1nsc(N2CCC3CCC(C2)N3C)n1.
What is the InChIKey of 3-ethyl-5-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)-1,2,4-thiadiazole?
The InChIKey is CAMFXUKTQGIFLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4S/c1-3-11-13-12(17-14-11)16-7-6-9-4-5-10(8-16)15(9)2/h9-10H,3-8H2,1-2H3.
What are the key properties of 3-ethyl-5-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)-1,2,4-thiadiazole?
3-ethyl-5-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)-1,2,4-thiadiazole has a molecular weight of 252.39 g/mol, XLogP of 1.77, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-5-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)-1,2,4-thiadiazole is sourced from PubChem (CID 71861523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).