N-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl]-N-propyl-8-azabicyclo[3.2.1]octan-3-amine

C13H21ClN4S — CID 80607489

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

N-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl]-N-propyl-8-azabicyclo[3.2.1]octan-3-amine (PubChem CID 80607489) has the molecular formula C13H21ClN4S and a molecular weight of 300.86 g/mol. Its IUPAC name is N-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl]-N-propyl-8-azabicyclo[3.2.1]octan-3-amine.

Molecular Properties

• Compound Name: N-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl]-N-propyl-8-azabicyclo[3.2.1]octan-3-amine
• PubChem CID: 80607489
• Molecular Formula: C13H21ClN4S
• Molecular Weight: 300.86 g/mol
• Exact Mass: 300.12
• IUPAC Name: N-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl]-N-propyl-8-azabicyclo[3.2.1]octan-3-amine
• SMILES: CCCN(Cc1nnc(Cl)s1)C1CC2CCC(C1)N2
• InChI: InChI=1S/C13H21ClN4S/c1-2-5-18(8-12-16-17-13(14)19-12)11-6-9-3-4-10(7-11)15-9/h9-11,15H,2-8H2,1H3
• InChIKey: GPPULHNJKGBTJT-UHFFFAOYSA-N
• XLogP: 2.69
• TPSA: 41.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 19
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	300.86
LogP ≤ 5	2.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl]-N-propyl-8-azabicyclo[3.2.1]octan-3-amine?

The IUPAC name of N-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl]-N-propyl-8-azabicyclo[3.2.1]octan-3-amine (CID 80607489) is N-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl]-N-propyl-8-azabicyclo[3.2.1]octan-3-amine.

What is the SMILES notation for N-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl]-N-propyl-8-azabicyclo[3.2.1]octan-3-amine?

The canonical SMILES for N-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl]-N-propyl-8-azabicyclo[3.2.1]octan-3-amine is CCCN(Cc1nnc(Cl)s1)C1CC2CCC(C1)N2.

What is the InChIKey of N-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl]-N-propyl-8-azabicyclo[3.2.1]octan-3-amine?

The InChIKey is GPPULHNJKGBTJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21ClN4S/c1-2-5-18(8-12-16-17-13(14)19-12)11-6-9-3-4-10(7-11)15-9/h9-11,15H,2-8H2,1H3.

What are the key properties of N-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl]-N-propyl-8-azabicyclo[3.2.1]octan-3-amine?

N-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl]-N-propyl-8-azabicyclo[3.2.1]octan-3-amine has a molecular weight of 300.86 g/mol, XLogP of 2.69, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl]-N-propyl-8-azabicyclo[3.2.1]octan-3-amine is sourced from PubChem (CID 80607489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).