1-[3-(1,3-benzothiazol-2-yl)propyl]-3-(1-benzylpiperidin-4-yl)-2-methylguanidine;hydroiodide

C24H32IN5S — CID 110986531

About 1-[3-(1,3-benzothiazol-2-yl)propyl]-3-(1-benzylpiperidin-4-yl)-2-methylguanidine;hydroiodide

1-[3-(1,3-benzothiazol-2-yl)propyl]-3-(1-benzylpiperidin-4-yl)-2-methylguanidine;hydroiodide (PubChem CID 110986531) has the molecular formula C24H32IN5S and a molecular weight of 549.53 g/mol. Its IUPAC name is 1-[3-(1,3-benzothiazol-2-yl)propyl]-3-(1-benzylpiperidin-4-yl)-2-methylguanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[3-(1,3-benzothiazol-2-yl)propyl]-3-(1-benzylpiperidin-4-yl)-2-methylguanidine;hydroiodide
• PubChem CID: 110986531
• Molecular Formula: C24H32IN5S
• Molecular Weight: 549.53 g/mol
• Exact Mass: 549.14
• IUPAC Name: 1-[3-(1,3-benzothiazol-2-yl)propyl]-3-(1-benzylpiperidin-4-yl)-2-methylguanidine;hydroiodide
• SMILES: C/N=C(\NCCCc1nc2ccccc2s1)NC1CCN(Cc2ccccc2)CC1.I
• InChI: InChI=1S/C24H31N5S.HI/c1-25-24(26-15-7-12-23-28-21-10-5-6-11-22(21)30-23)27-20-13-16-29(17-14-20)18-19-8-3-2-4-9-19;/h2-6,8-11,20H,7,12-18H2,1H3,(H2,25,26,27);1H
• InChIKey: KYXQIFRPOMXTSH-UHFFFAOYSA-N
• XLogP: 4.68
• TPSA: 52.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.53
LogP ≤ 5	4.68
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-[3-(1,3-benzothiazol-2-yl)propyl]-3-(1-benzylpiperidin-4-yl)-2-methylguanidine;hydroiodide?

The IUPAC name of 1-[3-(1,3-benzothiazol-2-yl)propyl]-3-(1-benzylpiperidin-4-yl)-2-methylguanidine;hydroiodide (CID 110986531) is 1-[3-(1,3-benzothiazol-2-yl)propyl]-3-(1-benzylpiperidin-4-yl)-2-methylguanidine;hydroiodide.

What is the SMILES notation for 1-[3-(1,3-benzothiazol-2-yl)propyl]-3-(1-benzylpiperidin-4-yl)-2-methylguanidine;hydroiodide?

The canonical SMILES for 1-[3-(1,3-benzothiazol-2-yl)propyl]-3-(1-benzylpiperidin-4-yl)-2-methylguanidine;hydroiodide is C/N=C(\NCCCc1nc2ccccc2s1)NC1CCN(Cc2ccccc2)CC1.I.

What is the InChIKey of 1-[3-(1,3-benzothiazol-2-yl)propyl]-3-(1-benzylpiperidin-4-yl)-2-methylguanidine;hydroiodide?

The InChIKey is KYXQIFRPOMXTSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N5S.HI/c1-25-24(26-15-7-12-23-28-21-10-5-6-11-22(21)30-23)27-20-13-16-29(17-14-20)18-19-8-3-2-4-9-19;/h2-6,8-11,20H,7,12-18H2,1H3,(H2,25,26,27);1H.

What are the key properties of 1-[3-(1,3-benzothiazol-2-yl)propyl]-3-(1-benzylpiperidin-4-yl)-2-methylguanidine;hydroiodide?

1-[3-(1,3-benzothiazol-2-yl)propyl]-3-(1-benzylpiperidin-4-yl)-2-methylguanidine;hydroiodide has a molecular weight of 549.53 g/mol, XLogP of 4.68, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(1,3-benzothiazol-2-yl)propyl]-3-(1-benzylpiperidin-4-yl)-2-methylguanidine;hydroiodide is sourced from PubChem (CID 110986531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).