2-methyl-1-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-3-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]guanidine

C20H31N5S2 — CID 111667022

About 2-methyl-1-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-3-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]guanidine

2-methyl-1-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-3-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]guanidine (PubChem CID 111667022) has the molecular formula C20H31N5S2 and a molecular weight of 405.64 g/mol. Its IUPAC name is 2-methyl-1-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-3-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]guanidine.

Molecular Properties

• Compound Name: 2-methyl-1-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-3-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]guanidine
• PubChem CID: 111667022
• Molecular Formula: C20H31N5S2
• Molecular Weight: 405.64 g/mol
• Exact Mass: 405.20
• IUPAC Name: 2-methyl-1-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-3-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]guanidine
• SMILES: C/N=C(\NCCCc1nc(C)cs1)NCC1CCCN(C)C1c1cccs1
• InChI: InChI=1S/C20H31N5S2/c1-15-14-27-18(24-15)9-4-10-22-20(21-2)23-13-16-7-5-11-25(3)19(16)17-8-6-12-26-17/h6,8,12,14,16,19H,4-5,7,9-11,13H2,1-3H3,(H2,21,22,23)
• InChIKey: XGDFLJCQCYVVDD-UHFFFAOYSA-N
• XLogP: 3.69
• TPSA: 52.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	405.64
LogP ≤ 5	3.69
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'}

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-3-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]guanidine?

The IUPAC name of 2-methyl-1-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-3-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]guanidine (CID 111667022) is 2-methyl-1-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-3-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]guanidine.

What is the SMILES notation for 2-methyl-1-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-3-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]guanidine?

The canonical SMILES for 2-methyl-1-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-3-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]guanidine is C/N=C(\NCCCc1nc(C)cs1)NCC1CCCN(C)C1c1cccs1.

What is the InChIKey of 2-methyl-1-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-3-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]guanidine?

The InChIKey is XGDFLJCQCYVVDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N5S2/c1-15-14-27-18(24-15)9-4-10-22-20(21-2)23-13-16-7-5-11-25(3)19(16)17-8-6-12-26-17/h6,8,12,14,16,19H,4-5,7,9-11,13H2,1-3H3,(H2,21,22,23).

What are the key properties of 2-methyl-1-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-3-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]guanidine?

2-methyl-1-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-3-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]guanidine has a molecular weight of 405.64 g/mol, XLogP of 3.69, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-1-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-3-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]guanidine is sourced from PubChem (CID 111667022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).