5-chloro-N-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)methyl]-1,3,4-thiadiazole-2-carboxamide

C12H17ClN4OS — CID 80624883

IUPAC5-chloro-N-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)methyl]-1,3,4-thiadiazole-2-carboxamide
SMILESCN1C2CCC1CC(CNC(=O)c1nnc(Cl)s1)C2
InChIInChI=1S/C12H17ClN4OS/c1-17-8-2-3-9(17)5-7(4-8)6-14-10(18)11-15-16-12(13)19-11/h7-9H,2-6H2,1H3,(H,14,18)
InChIKeyWKDSDOBEQFFIDW-UHFFFAOYSA-N
MW300.82 g/mol
LogP1.79
Rot. Bonds3

About 5-chloro-N-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)methyl]-1,3,4-thiadiazole-2-carboxamide

5-chloro-N-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)methyl]-1,3,4-thiadiazole-2-carboxamide (PubChem CID 80624883) has the molecular formula C12H17ClN4OS and a molecular weight of 300.82 g/mol. Its IUPAC name is 5-chloro-N-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)methyl]-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

Compound Name5-chloro-N-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)methyl]-1,3,4-thiadiazole-2-carboxamide
PubChem CID80624883
Molecular FormulaC12H17ClN4OS
Molecular Weight300.82 g/mol
Exact Mass300.08
IUPAC Name5-chloro-N-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)methyl]-1,3,4-thiadiazole-2-carboxamide
SMILESCN1C2CCC1CC(CNC(=O)c1nnc(Cl)s1)C2
InChIInChI=1S/C12H17ClN4OS/c1-17-8-2-3-9(17)5-7(4-8)6-14-10(18)11-15-16-12(13)19-11/h7-9H,2-6H2,1H3,(H,14,18)
InChIKeyWKDSDOBEQFFIDW-UHFFFAOYSA-N
XLogP1.79
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.82
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)methyl]-1,3,4-thiadiazole-2-carboxamide?
The IUPAC name of 5-chloro-N-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)methyl]-1,3,4-thiadiazole-2-carboxamide (CID 80624883) is 5-chloro-N-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)methyl]-1,3,4-thiadiazole-2-carboxamide.
What is the SMILES notation for 5-chloro-N-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)methyl]-1,3,4-thiadiazole-2-carboxamide?
The canonical SMILES for 5-chloro-N-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)methyl]-1,3,4-thiadiazole-2-carboxamide is CN1C2CCC1CC(CNC(=O)c1nnc(Cl)s1)C2.
What is the InChIKey of 5-chloro-N-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)methyl]-1,3,4-thiadiazole-2-carboxamide?
The InChIKey is WKDSDOBEQFFIDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClN4OS/c1-17-8-2-3-9(17)5-7(4-8)6-14-10(18)11-15-16-12(13)19-11/h7-9H,2-6H2,1H3,(H,14,18).
What are the key properties of 5-chloro-N-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)methyl]-1,3,4-thiadiazole-2-carboxamide?
5-chloro-N-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)methyl]-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 300.82 g/mol, XLogP of 1.79, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)methyl]-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 80624883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).