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

C23H36IN5S2 — CID 111666009

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

2-methyl-1-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]-3-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]guanidine;hydroiodide (PubChem CID 111666009) has the molecular formula C23H36IN5S2 and a molecular weight of 573.61 g/mol. Its IUPAC name is 2-methyl-1-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]-3-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 2-methyl-1-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]-3-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]guanidine;hydroiodide
• PubChem CID: 111666009
• Molecular Formula: C23H36IN5S2
• Molecular Weight: 573.61 g/mol
• Exact Mass: 573.15
• IUPAC Name: 2-methyl-1-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]-3-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]guanidine;hydroiodide
• SMILES: C/N=C(/NCCCc1nc2c(s1)CCCC2)NCC1CCCN(C)C1c1cccs1.I
• InChI: InChI=1S/C23H35N5S2.HI/c1-24-23(25-13-5-12-21-27-18-9-3-4-10-19(18)30-21)26-16-17-8-6-14-28(2)22(17)20-11-7-15-29-20;/h7,11,15,17,22H,3-6,8-10,12-14,16H2,1-2H3,(H2,24,25,26);1H
• InChIKey: RNWWMZGEJVDLFR-UHFFFAOYSA-N
• XLogP: 4.88
• TPSA: 52.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	573.61
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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

The IUPAC name of 2-methyl-1-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]-3-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]guanidine;hydroiodide (CID 111666009) is 2-methyl-1-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]-3-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]guanidine;hydroiodide.

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

The canonical SMILES for 2-methyl-1-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]-3-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]guanidine;hydroiodide is C/N=C(/NCCCc1nc2c(s1)CCCC2)NCC1CCCN(C)C1c1cccs1.I.

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

The InChIKey is RNWWMZGEJVDLFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35N5S2.HI/c1-24-23(25-13-5-12-21-27-18-9-3-4-10-19(18)30-21)26-16-17-8-6-14-28(2)22(17)20-11-7-15-29-20;/h7,11,15,17,22H,3-6,8-10,12-14,16H2,1-2H3,(H2,24,25,26);1H.

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

2-methyl-1-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]-3-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]guanidine;hydroiodide has a molecular weight of 573.61 g/mol, XLogP of 4.88, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-1-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]-3-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111666009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).