2-(1-bicyclo[2.2.1]heptanyl)-1-[6-(1,3,4-thiadiazol-2-yl)-2,6-diazaspiro[3.3]heptan-2-yl]ethanone

C16H22N4OS — CID 167808720

IUPAC2-(1-bicyclo[2.2.1]heptanyl)-1-[6-(1,3,4-thiadiazol-2-yl)-2,6-diazaspiro[3.3]heptan-2-yl]ethanone
SMILESO=C(CC12CCC(CC1)C2)N1CC2(C1)CN(c1nncs1)C2
InChIInChI=1S/C16H22N4OS/c21-13(6-15-3-1-12(5-15)2-4-15)19-7-16(8-19)9-20(10-16)14-18-17-11-22-14/h11-12H,1-10H2
InChIKeyOGOIRXJTZHGMBM-UHFFFAOYSA-N
MW318.45 g/mol
LogP2.16
Rot. Bonds3

About 2-(1-bicyclo[2.2.1]heptanyl)-1-[6-(1,3,4-thiadiazol-2-yl)-2,6-diazaspiro[3.3]heptan-2-yl]ethanone

2-(1-bicyclo[2.2.1]heptanyl)-1-[6-(1,3,4-thiadiazol-2-yl)-2,6-diazaspiro[3.3]heptan-2-yl]ethanone (PubChem CID 167808720) has the molecular formula C16H22N4OS and a molecular weight of 318.45 g/mol. Its IUPAC name is 2-(1-bicyclo[2.2.1]heptanyl)-1-[6-(1,3,4-thiadiazol-2-yl)-2,6-diazaspiro[3.3]heptan-2-yl]ethanone.

Molecular Properties

Compound Name2-(1-bicyclo[2.2.1]heptanyl)-1-[6-(1,3,4-thiadiazol-2-yl)-2,6-diazaspiro[3.3]heptan-2-yl]ethanone
PubChem CID167808720
Molecular FormulaC16H22N4OS
Molecular Weight318.45 g/mol
Exact Mass318.15
IUPAC Name2-(1-bicyclo[2.2.1]heptanyl)-1-[6-(1,3,4-thiadiazol-2-yl)-2,6-diazaspiro[3.3]heptan-2-yl]ethanone
SMILESO=C(CC12CCC(CC1)C2)N1CC2(C1)CN(c1nncs1)C2
InChIInChI=1S/C16H22N4OS/c21-13(6-15-3-1-12(5-15)2-4-15)19-7-16(8-19)9-20(10-16)14-18-17-11-22-14/h11-12H,1-10H2
InChIKeyOGOIRXJTZHGMBM-UHFFFAOYSA-N
XLogP2.16
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.45
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-(1-bicyclo[2.2.1]heptanyl)-1-[6-(1,3,4-thiadiazol-2-yl)-2,6-diazaspiro[3.3]heptan-2-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(1-bicyclo[2.2.1]heptanyl)-1-[6-(1,3,4-thiadiazol-2-yl)-2,6-diazaspiro[3.3]heptan-2-yl]ethanone?
The IUPAC name of 2-(1-bicyclo[2.2.1]heptanyl)-1-[6-(1,3,4-thiadiazol-2-yl)-2,6-diazaspiro[3.3]heptan-2-yl]ethanone (CID 167808720) is 2-(1-bicyclo[2.2.1]heptanyl)-1-[6-(1,3,4-thiadiazol-2-yl)-2,6-diazaspiro[3.3]heptan-2-yl]ethanone.
What is the SMILES notation for 2-(1-bicyclo[2.2.1]heptanyl)-1-[6-(1,3,4-thiadiazol-2-yl)-2,6-diazaspiro[3.3]heptan-2-yl]ethanone?
The canonical SMILES for 2-(1-bicyclo[2.2.1]heptanyl)-1-[6-(1,3,4-thiadiazol-2-yl)-2,6-diazaspiro[3.3]heptan-2-yl]ethanone is O=C(CC12CCC(CC1)C2)N1CC2(C1)CN(c1nncs1)C2.
What is the InChIKey of 2-(1-bicyclo[2.2.1]heptanyl)-1-[6-(1,3,4-thiadiazol-2-yl)-2,6-diazaspiro[3.3]heptan-2-yl]ethanone?
The InChIKey is OGOIRXJTZHGMBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4OS/c21-13(6-15-3-1-12(5-15)2-4-15)19-7-16(8-19)9-20(10-16)14-18-17-11-22-14/h11-12H,1-10H2.
What are the key properties of 2-(1-bicyclo[2.2.1]heptanyl)-1-[6-(1,3,4-thiadiazol-2-yl)-2,6-diazaspiro[3.3]heptan-2-yl]ethanone?
2-(1-bicyclo[2.2.1]heptanyl)-1-[6-(1,3,4-thiadiazol-2-yl)-2,6-diazaspiro[3.3]heptan-2-yl]ethanone has a molecular weight of 318.45 g/mol, XLogP of 2.16, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-bicyclo[2.2.1]heptanyl)-1-[6-(1,3,4-thiadiazol-2-yl)-2,6-diazaspiro[3.3]heptan-2-yl]ethanone is sourced from PubChem (CID 167808720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).