N-(3-amino-9-bicyclo[3.3.1]nonanyl)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetamide

C18H24N4O3S — CID 137127069

About N-(3-amino-9-bicyclo[3.3.1]nonanyl)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetamide

N-(3-amino-9-bicyclo[3.3.1]nonanyl)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetamide (PubChem CID 137127069) has the molecular formula C18H24N4O3S and a molecular weight of 376.48 g/mol. Its IUPAC name is N-(3-amino-9-bicyclo[3.3.1]nonanyl)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetamide.

Molecular Properties

• Compound Name: N-(3-amino-9-bicyclo[3.3.1]nonanyl)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetamide
• PubChem CID: 137127069
• Molecular Formula: C18H24N4O3S
• Molecular Weight: 376.48 g/mol
• Exact Mass: 376.16
• IUPAC Name: N-(3-amino-9-bicyclo[3.3.1]nonanyl)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetamide
• SMILES: NC1CC2CCCC(C1)C2NC(=O)C/N=C1\NS(=O)(=O)c2ccccc21
• InChI: InChI=1S/C18H24N4O3S/c19-13-8-11-4-3-5-12(9-13)17(11)21-16(23)10-20-18-14-6-1-2-7-15(14)26(24,25)22-18/h1-2,6-7,11-13,17H,3-5,8-10,19H2,(H,20,22)(H,21,23)
• InChIKey: YIUWHNRCUJBJJP-UHFFFAOYSA-N
• XLogP: 0.75
• TPSA: 113.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	376.48
LogP ≤ 5	0.75
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(3-amino-9-bicyclo[3.3.1]nonanyl)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetamide?

The IUPAC name of N-(3-amino-9-bicyclo[3.3.1]nonanyl)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetamide (CID 137127069) is N-(3-amino-9-bicyclo[3.3.1]nonanyl)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetamide.

What is the SMILES notation for N-(3-amino-9-bicyclo[3.3.1]nonanyl)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetamide?

The canonical SMILES for N-(3-amino-9-bicyclo[3.3.1]nonanyl)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetamide is NC1CC2CCCC(C1)C2NC(=O)C/N=C1\NS(=O)(=O)c2ccccc21.

What is the InChIKey of N-(3-amino-9-bicyclo[3.3.1]nonanyl)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetamide?

The InChIKey is YIUWHNRCUJBJJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O3S/c19-13-8-11-4-3-5-12(9-13)17(11)21-16(23)10-20-18-14-6-1-2-7-15(14)26(24,25)22-18/h1-2,6-7,11-13,17H,3-5,8-10,19H2,(H,20,22)(H,21,23).

What are the key properties of N-(3-amino-9-bicyclo[3.3.1]nonanyl)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetamide?

N-(3-amino-9-bicyclo[3.3.1]nonanyl)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetamide has a molecular weight of 376.48 g/mol, XLogP of 0.75, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-amino-9-bicyclo[3.3.1]nonanyl)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetamide is sourced from PubChem (CID 137127069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).