1,3,3-trimethyl-N-(1,2,5-thiadiazol-3-yl)-6-azabicyclo[3.2.1]octane-6-carboxamide

C13H20N4OS — CID 5001141

IUPAC1,3,3-trimethyl-N-(1,2,5-thiadiazol-3-yl)-6-azabicyclo[3.2.1]octane-6-carboxamide
SMILESCC1(C)CC2CC(C)(CN2C(=O)Nc2cnsn2)C1
InChIInChI=1S/C13H20N4OS/c1-12(2)4-9-5-13(3,7-12)8-17(9)11(18)15-10-6-14-19-16-10/h6,9H,4-5,7-8H2,1-3H3,(H,15,16,18)
InChIKeySHOVDQRCASPXBC-UHFFFAOYSA-N
MW280.40 g/mol
LogP2.97
Rot. Bonds1

About 1,3,3-trimethyl-N-(1,2,5-thiadiazol-3-yl)-6-azabicyclo[3.2.1]octane-6-carboxamide

1,3,3-trimethyl-N-(1,2,5-thiadiazol-3-yl)-6-azabicyclo[3.2.1]octane-6-carboxamide (PubChem CID 5001141) has the molecular formula C13H20N4OS and a molecular weight of 280.40 g/mol. Its IUPAC name is 1,3,3-trimethyl-N-(1,2,5-thiadiazol-3-yl)-6-azabicyclo[3.2.1]octane-6-carboxamide.

Molecular Properties

Compound Name1,3,3-trimethyl-N-(1,2,5-thiadiazol-3-yl)-6-azabicyclo[3.2.1]octane-6-carboxamide
PubChem CID5001141
Molecular FormulaC13H20N4OS
Molecular Weight280.40 g/mol
Exact Mass280.14
IUPAC Name1,3,3-trimethyl-N-(1,2,5-thiadiazol-3-yl)-6-azabicyclo[3.2.1]octane-6-carboxamide
SMILESCC1(C)CC2CC(C)(CN2C(=O)Nc2cnsn2)C1
InChIInChI=1S/C13H20N4OS/c1-12(2)4-9-5-13(3,7-12)8-17(9)11(18)15-10-6-14-19-16-10/h6,9H,4-5,7-8H2,1-3H3,(H,15,16,18)
InChIKeySHOVDQRCASPXBC-UHFFFAOYSA-N
XLogP2.97
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.40
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1,3,3-trimethyl-N-(1,2,5-thiadiazol-3-yl)-6-azabicyclo[3.2.1]octane-6-carboxamide?
The IUPAC name of 1,3,3-trimethyl-N-(1,2,5-thiadiazol-3-yl)-6-azabicyclo[3.2.1]octane-6-carboxamide (CID 5001141) is 1,3,3-trimethyl-N-(1,2,5-thiadiazol-3-yl)-6-azabicyclo[3.2.1]octane-6-carboxamide.
What is the SMILES notation for 1,3,3-trimethyl-N-(1,2,5-thiadiazol-3-yl)-6-azabicyclo[3.2.1]octane-6-carboxamide?
The canonical SMILES for 1,3,3-trimethyl-N-(1,2,5-thiadiazol-3-yl)-6-azabicyclo[3.2.1]octane-6-carboxamide is CC1(C)CC2CC(C)(CN2C(=O)Nc2cnsn2)C1.
What is the InChIKey of 1,3,3-trimethyl-N-(1,2,5-thiadiazol-3-yl)-6-azabicyclo[3.2.1]octane-6-carboxamide?
The InChIKey is SHOVDQRCASPXBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4OS/c1-12(2)4-9-5-13(3,7-12)8-17(9)11(18)15-10-6-14-19-16-10/h6,9H,4-5,7-8H2,1-3H3,(H,15,16,18).
What are the key properties of 1,3,3-trimethyl-N-(1,2,5-thiadiazol-3-yl)-6-azabicyclo[3.2.1]octane-6-carboxamide?
1,3,3-trimethyl-N-(1,2,5-thiadiazol-3-yl)-6-azabicyclo[3.2.1]octane-6-carboxamide has a molecular weight of 280.40 g/mol, XLogP of 2.97, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,3-trimethyl-N-(1,2,5-thiadiazol-3-yl)-6-azabicyclo[3.2.1]octane-6-carboxamide is sourced from PubChem (CID 5001141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).