2-[[(cyclohexylmethylamino)-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide

C21H36IN5OS — CID 110035066

About 2-[[(cyclohexylmethylamino)-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide

2-[[(cyclohexylmethylamino)-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide (PubChem CID 110035066) has the molecular formula C21H36IN5OS and a molecular weight of 533.52 g/mol. Its IUPAC name is 2-[[(cyclohexylmethylamino)-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide.

Molecular Properties

• Compound Name: 2-[[(cyclohexylmethylamino)-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
• PubChem CID: 110035066
• Molecular Formula: C21H36IN5OS
• Molecular Weight: 533.52 g/mol
• Exact Mass: 533.17
• IUPAC Name: 2-[[(cyclohexylmethylamino)-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
• SMILES: CN(C)C(=O)C/N=C(/NCCc1nc2c(s1)CCCC2)NCC1CCCCC1.I
• InChI: InChI=1S/C21H35N5OS.HI/c1-26(2)20(27)15-24-21(23-14-16-8-4-3-5-9-16)22-13-12-19-25-17-10-6-7-11-18(17)28-19;/h16H,3-15H2,1-2H3,(H2,22,23,24);1H
• InChIKey: ORYCISPINRDHIT-UHFFFAOYSA-N
• XLogP: 3.39
• TPSA: 69.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.52
LogP ≤ 5	3.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[(cyclohexylmethylamino)-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide?

The IUPAC name of 2-[[(cyclohexylmethylamino)-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide (CID 110035066) is 2-[[(cyclohexylmethylamino)-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide.

What is the SMILES notation for 2-[[(cyclohexylmethylamino)-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide?

The canonical SMILES for 2-[[(cyclohexylmethylamino)-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide is CN(C)C(=O)C/N=C(/NCCc1nc2c(s1)CCCC2)NCC1CCCCC1.I.

What is the InChIKey of 2-[[(cyclohexylmethylamino)-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide?

The InChIKey is ORYCISPINRDHIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35N5OS.HI/c1-26(2)20(27)15-24-21(23-14-16-8-4-3-5-9-16)22-13-12-19-25-17-10-6-7-11-18(17)28-19;/h16H,3-15H2,1-2H3,(H2,22,23,24);1H.

What are the key properties of 2-[[(cyclohexylmethylamino)-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide?

2-[[(cyclohexylmethylamino)-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide has a molecular weight of 533.52 g/mol, XLogP of 3.39, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(cyclohexylmethylamino)-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide is sourced from PubChem (CID 110035066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).