9-amino-N-[5-[(3-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]bicyclo[3.3.1]nonane-3-carboxamide

C19H23ClN4OS — CID 120991215

About 9-amino-N-[5-[(3-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]bicyclo[3.3.1]nonane-3-carboxamide

9-amino-N-[5-[(3-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]bicyclo[3.3.1]nonane-3-carboxamide (PubChem CID 120991215) has the molecular formula C19H23ClN4OS and a molecular weight of 390.94 g/mol. Its IUPAC name is 9-amino-N-[5-[(3-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]bicyclo[3.3.1]nonane-3-carboxamide.

Molecular Properties

• Compound Name: 9-amino-N-[5-[(3-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]bicyclo[3.3.1]nonane-3-carboxamide
• PubChem CID: 120991215
• Molecular Formula: C19H23ClN4OS
• Molecular Weight: 390.94 g/mol
• Exact Mass: 390.13
• IUPAC Name: 9-amino-N-[5-[(3-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]bicyclo[3.3.1]nonane-3-carboxamide
• SMILES: NC1C2CCCC1CC(C(=O)Nc1nnc(Cc3cccc(Cl)c3)s1)C2
• InChI: InChI=1S/C19H23ClN4OS/c20-15-6-1-3-11(7-15)8-16-23-24-19(26-16)22-18(25)14-9-12-4-2-5-13(10-14)17(12)21/h1,3,6-7,12-14,17H,2,4-5,8-10,21H2,(H,22,24,25)
• InChIKey: BWGKYPOMGIZRQP-UHFFFAOYSA-N
• XLogP: 3.87
• TPSA: 80.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	390.94
LogP ≤ 5	3.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 9-amino-N-[5-[(3-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]bicyclo[3.3.1]nonane-3-carboxamide?

The IUPAC name of 9-amino-N-[5-[(3-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]bicyclo[3.3.1]nonane-3-carboxamide (CID 120991215) is 9-amino-N-[5-[(3-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]bicyclo[3.3.1]nonane-3-carboxamide.

What is the SMILES notation for 9-amino-N-[5-[(3-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]bicyclo[3.3.1]nonane-3-carboxamide?

The canonical SMILES for 9-amino-N-[5-[(3-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]bicyclo[3.3.1]nonane-3-carboxamide is NC1C2CCCC1CC(C(=O)Nc1nnc(Cc3cccc(Cl)c3)s1)C2.

What is the InChIKey of 9-amino-N-[5-[(3-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]bicyclo[3.3.1]nonane-3-carboxamide?

The InChIKey is BWGKYPOMGIZRQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23ClN4OS/c20-15-6-1-3-11(7-15)8-16-23-24-19(26-16)22-18(25)14-9-12-4-2-5-13(10-14)17(12)21/h1,3,6-7,12-14,17H,2,4-5,8-10,21H2,(H,22,24,25).

What are the key properties of 9-amino-N-[5-[(3-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]bicyclo[3.3.1]nonane-3-carboxamide?

9-amino-N-[5-[(3-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]bicyclo[3.3.1]nonane-3-carboxamide has a molecular weight of 390.94 g/mol, XLogP of 3.87, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 9-amino-N-[5-[(3-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]bicyclo[3.3.1]nonane-3-carboxamide is sourced from PubChem (CID 120991215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).