1-(1-cyclopentylpyrrolidin-3-yl)-2-methyl-3-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]guanidine;hydroiodide

C21H36IN5S — CID 111919632

About 1-(1-cyclopentylpyrrolidin-3-yl)-2-methyl-3-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]guanidine;hydroiodide

1-(1-cyclopentylpyrrolidin-3-yl)-2-methyl-3-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]guanidine;hydroiodide (PubChem CID 111919632) has the molecular formula C21H36IN5S and a molecular weight of 517.53 g/mol. Its IUPAC name is 1-(1-cyclopentylpyrrolidin-3-yl)-2-methyl-3-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-(1-cyclopentylpyrrolidin-3-yl)-2-methyl-3-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]guanidine;hydroiodide
• PubChem CID: 111919632
• Molecular Formula: C21H36IN5S
• Molecular Weight: 517.53 g/mol
• Exact Mass: 517.17
• IUPAC Name: 1-(1-cyclopentylpyrrolidin-3-yl)-2-methyl-3-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]guanidine;hydroiodide
• SMILES: C/N=C(\NCCCc1nc2c(s1)CCCC2)NC1CCN(C2CCCC2)C1.I
• InChI: InChI=1S/C21H35N5S.HI/c1-22-21(24-16-12-14-26(15-16)17-7-2-3-8-17)23-13-6-11-20-25-18-9-4-5-10-19(18)27-20;/h16-17H,2-15H2,1H3,(H2,22,23,24);1H
• InChIKey: REYKCBPORRRNBU-UHFFFAOYSA-N
• XLogP: 3.75
• TPSA: 52.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.53
LogP ≤ 5	3.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 1-(1-cyclopentylpyrrolidin-3-yl)-2-methyl-3-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]guanidine;hydroiodide?

The IUPAC name of 1-(1-cyclopentylpyrrolidin-3-yl)-2-methyl-3-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]guanidine;hydroiodide (CID 111919632) is 1-(1-cyclopentylpyrrolidin-3-yl)-2-methyl-3-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]guanidine;hydroiodide.

What is the SMILES notation for 1-(1-cyclopentylpyrrolidin-3-yl)-2-methyl-3-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]guanidine;hydroiodide?

The canonical SMILES for 1-(1-cyclopentylpyrrolidin-3-yl)-2-methyl-3-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]guanidine;hydroiodide is C/N=C(\NCCCc1nc2c(s1)CCCC2)NC1CCN(C2CCCC2)C1.I.

What is the InChIKey of 1-(1-cyclopentylpyrrolidin-3-yl)-2-methyl-3-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]guanidine;hydroiodide?

The InChIKey is REYKCBPORRRNBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35N5S.HI/c1-22-21(24-16-12-14-26(15-16)17-7-2-3-8-17)23-13-6-11-20-25-18-9-4-5-10-19(18)27-20;/h16-17H,2-15H2,1H3,(H2,22,23,24);1H.

What are the key properties of 1-(1-cyclopentylpyrrolidin-3-yl)-2-methyl-3-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]guanidine;hydroiodide?

1-(1-cyclopentylpyrrolidin-3-yl)-2-methyl-3-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]guanidine;hydroiodide has a molecular weight of 517.53 g/mol, XLogP of 3.75, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(1-cyclopentylpyrrolidin-3-yl)-2-methyl-3-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111919632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).