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

C21H36IN5OS — CID 110036490

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

N,N-dimethyl-2-[[[(2-methylcyclohexyl)amino]-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethylamino]methylidene]amino]acetamide;hydroiodide (PubChem CID 110036490) has the molecular formula C21H36IN5OS and a molecular weight of 533.52 g/mol. Its IUPAC name is N,N-dimethyl-2-[[[(2-methylcyclohexyl)amino]-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethylamino]methylidene]amino]acetamide;hydroiodide.

Molecular Properties

• Compound Name: N,N-dimethyl-2-[[[(2-methylcyclohexyl)amino]-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethylamino]methylidene]amino]acetamide;hydroiodide
• PubChem CID: 110036490
• Molecular Formula: C21H36IN5OS
• Molecular Weight: 533.52 g/mol
• Exact Mass: 533.17
• IUPAC Name: N,N-dimethyl-2-[[[(2-methylcyclohexyl)amino]-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethylamino]methylidene]amino]acetamide;hydroiodide
• SMILES: CC1CCCCC1N/C(=N/CC(=O)N(C)C)NCCc1nc2c(s1)CCCC2.I
• InChI: InChI=1S/C21H35N5OS.HI/c1-15-8-4-5-9-16(15)25-21(23-14-20(27)26(2)3)22-13-12-19-24-17-10-6-7-11-18(17)28-19;/h15-16H,4-14H2,1-3H3,(H2,22,23,25);1H
• InChIKey: ILPISLVOEIABNX-UHFFFAOYSA-N
• XLogP: 3.38
• TPSA: 69.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.52
LogP ≤ 5	3.38
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 N,N-dimethyl-2-[[[(2-methylcyclohexyl)amino]-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethylamino]methylidene]amino]acetamide;hydroiodide?

The IUPAC name of N,N-dimethyl-2-[[[(2-methylcyclohexyl)amino]-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethylamino]methylidene]amino]acetamide;hydroiodide (CID 110036490) is N,N-dimethyl-2-[[[(2-methylcyclohexyl)amino]-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethylamino]methylidene]amino]acetamide;hydroiodide.

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

The canonical SMILES for N,N-dimethyl-2-[[[(2-methylcyclohexyl)amino]-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethylamino]methylidene]amino]acetamide;hydroiodide is CC1CCCCC1N/C(=N/CC(=O)N(C)C)NCCc1nc2c(s1)CCCC2.I.

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

The InChIKey is ILPISLVOEIABNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35N5OS.HI/c1-15-8-4-5-9-16(15)25-21(23-14-20(27)26(2)3)22-13-12-19-24-17-10-6-7-11-18(17)28-19;/h15-16H,4-14H2,1-3H3,(H2,22,23,25);1H.

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

N,N-dimethyl-2-[[[(2-methylcyclohexyl)amino]-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethylamino]methylidene]amino]acetamide;hydroiodide has a molecular weight of 533.52 g/mol, XLogP of 3.38, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N,N-dimethyl-2-[[[(2-methylcyclohexyl)amino]-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethylamino]methylidene]amino]acetamide;hydroiodide is sourced from PubChem (CID 110036490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).