3-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide

C20H30IN5O2S2 — CID 109424595

About 3-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide

3-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide (PubChem CID 109424595) has the molecular formula C20H30IN5O2S2 and a molecular weight of 563.53 g/mol. Its IUPAC name is 3-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 3-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
• PubChem CID: 109424595
• Molecular Formula: C20H30IN5O2S2
• Molecular Weight: 563.53 g/mol
• Exact Mass: 563.09
• IUPAC Name: 3-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
• SMILES: C/N=C(/NCC1CCN(S(=O)(=O)c2ccccc2)CC1)N(C)Cc1csc(C)n1.I
• InChI: InChI=1S/C20H29N5O2S2.HI/c1-16-23-18(15-28-16)14-24(3)20(21-2)22-13-17-9-11-25(12-10-17)29(26,27)19-7-5-4-6-8-19;/h4-8,15,17H,9-14H2,1-3H3,(H,21,22);1H
• InChIKey: GUHIVCMUEWRXGE-UHFFFAOYSA-N
• XLogP: 3.18
• TPSA: 77.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.53
LogP ≤ 5	3.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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 3-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide?

The IUPAC name of 3-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide (CID 109424595) is 3-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide.

What is the SMILES notation for 3-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide?

The canonical SMILES for 3-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide is C/N=C(/NCC1CCN(S(=O)(=O)c2ccccc2)CC1)N(C)Cc1csc(C)n1.I.

What is the InChIKey of 3-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide?

The InChIKey is GUHIVCMUEWRXGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N5O2S2.HI/c1-16-23-18(15-28-16)14-24(3)20(21-2)22-13-17-9-11-25(12-10-17)29(26,27)19-7-5-4-6-8-19;/h4-8,15,17H,9-14H2,1-3H3,(H,21,22);1H.

What are the key properties of 3-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide?

3-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide has a molecular weight of 563.53 g/mol, XLogP of 3.18, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 109424595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).