3-[[1H-imidazol-2-ylmethyl-[[1-[3-(8-pentan-3-yl-2,8-diazaspiro[4.5]decan-2-yl)propyl]imidazol-2-yl]methyl]amino]methyl]benzenethiol

C31H47N7S — CID 68902059

About 3-[[1H-imidazol-2-ylmethyl-[[1-[3-(8-pentan-3-yl-2,8-diazaspiro[4.5]decan-2-yl)propyl]imidazol-2-yl]methyl]amino]methyl]benzenethiol

3-[[1H-imidazol-2-ylmethyl-[[1-[3-(8-pentan-3-yl-2,8-diazaspiro[4.5]decan-2-yl)propyl]imidazol-2-yl]methyl]amino]methyl]benzenethiol (PubChem CID 68902059) has the molecular formula C31H47N7S and a molecular weight of 549.83 g/mol. Its IUPAC name is 3-[[1H-imidazol-2-ylmethyl-[[1-[3-(8-pentan-3-yl-2,8-diazaspiro[4.5]decan-2-yl)propyl]imidazol-2-yl]methyl]amino]methyl]benzenethiol.

Molecular Properties

• Compound Name: 3-[[1H-imidazol-2-ylmethyl-[[1-[3-(8-pentan-3-yl-2,8-diazaspiro[4.5]decan-2-yl)propyl]imidazol-2-yl]methyl]amino]methyl]benzenethiol
• PubChem CID: 68902059
• Molecular Formula: C31H47N7S
• Molecular Weight: 549.83 g/mol
• Exact Mass: 549.36
• IUPAC Name: 3-[[1H-imidazol-2-ylmethyl-[[1-[3-(8-pentan-3-yl-2,8-diazaspiro[4.5]decan-2-yl)propyl]imidazol-2-yl]methyl]amino]methyl]benzenethiol
• SMILES: CCC(CC)N1CCC2(CCN(CCCn3ccnc3CN(Cc3cccc(S)c3)Cc3ncc[nH]3)C2)CC1
• InChI: InChI=1S/C31H47N7S/c1-3-27(4-2)37-18-10-31(11-19-37)9-17-35(25-31)15-6-16-38-20-14-34-30(38)24-36(23-29-32-12-13-33-29)22-26-7-5-8-28(39)21-26/h5,7-8,12-14,20-21,27,39H,3-4,6,9-11,15-19,22-25H2,1-2H3,(H,32,33)
• InChIKey: WPAUDJURBYYVHA-UHFFFAOYSA-N
• XLogP: 5.46
• TPSA: 56.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.83
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[1H-imidazol-2-ylmethyl-[[1-[3-(8-pentan-3-yl-2,8-diazaspiro[4.5]decan-2-yl)propyl]imidazol-2-yl]methyl]amino]methyl]benzenethiol?

The IUPAC name of 3-[[1H-imidazol-2-ylmethyl-[[1-[3-(8-pentan-3-yl-2,8-diazaspiro[4.5]decan-2-yl)propyl]imidazol-2-yl]methyl]amino]methyl]benzenethiol (CID 68902059) is 3-[[1H-imidazol-2-ylmethyl-[[1-[3-(8-pentan-3-yl-2,8-diazaspiro[4.5]decan-2-yl)propyl]imidazol-2-yl]methyl]amino]methyl]benzenethiol.

What is the SMILES notation for 3-[[1H-imidazol-2-ylmethyl-[[1-[3-(8-pentan-3-yl-2,8-diazaspiro[4.5]decan-2-yl)propyl]imidazol-2-yl]methyl]amino]methyl]benzenethiol?

The canonical SMILES for 3-[[1H-imidazol-2-ylmethyl-[[1-[3-(8-pentan-3-yl-2,8-diazaspiro[4.5]decan-2-yl)propyl]imidazol-2-yl]methyl]amino]methyl]benzenethiol is CCC(CC)N1CCC2(CCN(CCCn3ccnc3CN(Cc3cccc(S)c3)Cc3ncc[nH]3)C2)CC1.

What is the InChIKey of 3-[[1H-imidazol-2-ylmethyl-[[1-[3-(8-pentan-3-yl-2,8-diazaspiro[4.5]decan-2-yl)propyl]imidazol-2-yl]methyl]amino]methyl]benzenethiol?

The InChIKey is WPAUDJURBYYVHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H47N7S/c1-3-27(4-2)37-18-10-31(11-19-37)9-17-35(25-31)15-6-16-38-20-14-34-30(38)24-36(23-29-32-12-13-33-29)22-26-7-5-8-28(39)21-26/h5,7-8,12-14,20-21,27,39H,3-4,6,9-11,15-19,22-25H2,1-2H3,(H,32,33).

What are the key properties of 3-[[1H-imidazol-2-ylmethyl-[[1-[3-(8-pentan-3-yl-2,8-diazaspiro[4.5]decan-2-yl)propyl]imidazol-2-yl]methyl]amino]methyl]benzenethiol?

3-[[1H-imidazol-2-ylmethyl-[[1-[3-(8-pentan-3-yl-2,8-diazaspiro[4.5]decan-2-yl)propyl]imidazol-2-yl]methyl]amino]methyl]benzenethiol has a molecular weight of 549.83 g/mol, XLogP of 5.46, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[1H-imidazol-2-ylmethyl-[[1-[3-(8-pentan-3-yl-2,8-diazaspiro[4.5]decan-2-yl)propyl]imidazol-2-yl]methyl]amino]methyl]benzenethiol is sourced from PubChem (CID 68902059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).