9-amino-N-[(5-chloro-1,3-benzothiazol-2-yl)methyl]bicyclo[3.3.1]nonane-3-carboxamide;hydrochloride

C18H23Cl2N3OS — CID 120987560

About 9-amino-N-[(5-chloro-1,3-benzothiazol-2-yl)methyl]bicyclo[3.3.1]nonane-3-carboxamide;hydrochloride

9-amino-N-[(5-chloro-1,3-benzothiazol-2-yl)methyl]bicyclo[3.3.1]nonane-3-carboxamide;hydrochloride (PubChem CID 120987560) has the molecular formula C18H23Cl2N3OS and a molecular weight of 400.38 g/mol. Its IUPAC name is 9-amino-N-[(5-chloro-1,3-benzothiazol-2-yl)methyl]bicyclo[3.3.1]nonane-3-carboxamide;hydrochloride.

Molecular Properties

• Compound Name: 9-amino-N-[(5-chloro-1,3-benzothiazol-2-yl)methyl]bicyclo[3.3.1]nonane-3-carboxamide;hydrochloride
• PubChem CID: 120987560
• Molecular Formula: C18H23Cl2N3OS
• Molecular Weight: 400.38 g/mol
• Exact Mass: 399.09
• IUPAC Name: 9-amino-N-[(5-chloro-1,3-benzothiazol-2-yl)methyl]bicyclo[3.3.1]nonane-3-carboxamide;hydrochloride
• SMILES: Cl.NC1C2CCCC1CC(C(=O)NCc1nc3cc(Cl)ccc3s1)C2
• InChI: InChI=1S/C18H22ClN3OS.ClH/c19-13-4-5-15-14(8-13)22-16(24-15)9-21-18(23)12-6-10-2-1-3-11(7-12)17(10)20;/h4-5,8,10-12,17H,1-3,6-7,9,20H2,(H,21,23);1H
• InChIKey: CAVFAGAQUFSXEJ-UHFFFAOYSA-N
• XLogP: 4.14
• TPSA: 68.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	400.38
LogP ≤ 5	4.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 9-amino-N-[(5-chloro-1,3-benzothiazol-2-yl)methyl]bicyclo[3.3.1]nonane-3-carboxamide;hydrochloride?

The IUPAC name of 9-amino-N-[(5-chloro-1,3-benzothiazol-2-yl)methyl]bicyclo[3.3.1]nonane-3-carboxamide;hydrochloride (CID 120987560) is 9-amino-N-[(5-chloro-1,3-benzothiazol-2-yl)methyl]bicyclo[3.3.1]nonane-3-carboxamide;hydrochloride.

What is the SMILES notation for 9-amino-N-[(5-chloro-1,3-benzothiazol-2-yl)methyl]bicyclo[3.3.1]nonane-3-carboxamide;hydrochloride?

The canonical SMILES for 9-amino-N-[(5-chloro-1,3-benzothiazol-2-yl)methyl]bicyclo[3.3.1]nonane-3-carboxamide;hydrochloride is Cl.NC1C2CCCC1CC(C(=O)NCc1nc3cc(Cl)ccc3s1)C2.

What is the InChIKey of 9-amino-N-[(5-chloro-1,3-benzothiazol-2-yl)methyl]bicyclo[3.3.1]nonane-3-carboxamide;hydrochloride?

The InChIKey is CAVFAGAQUFSXEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClN3OS.ClH/c19-13-4-5-15-14(8-13)22-16(24-15)9-21-18(23)12-6-10-2-1-3-11(7-12)17(10)20;/h4-5,8,10-12,17H,1-3,6-7,9,20H2,(H,21,23);1H.

What are the key properties of 9-amino-N-[(5-chloro-1,3-benzothiazol-2-yl)methyl]bicyclo[3.3.1]nonane-3-carboxamide;hydrochloride?

9-amino-N-[(5-chloro-1,3-benzothiazol-2-yl)methyl]bicyclo[3.3.1]nonane-3-carboxamide;hydrochloride has a molecular weight of 400.38 g/mol, XLogP of 4.14, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 9-amino-N-[(5-chloro-1,3-benzothiazol-2-yl)methyl]bicyclo[3.3.1]nonane-3-carboxamide;hydrochloride is sourced from PubChem (CID 120987560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).