N'-[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-N'-[2-(4-bromophenyl)ethyl]-N-(N,4-dimethylanilino)sulfanyloxyethane-1,2-diamine

C25H35BrN8OS — CID 146260201

About N'-[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-N'-[2-(4-bromophenyl)ethyl]-N-(N,4-dimethylanilino)sulfanyloxyethane-1,2-diamine

N'-[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-N'-[2-(4-bromophenyl)ethyl]-N-(N,4-dimethylanilino)sulfanyloxyethane-1,2-diamine (PubChem CID 146260201) has the molecular formula C25H35BrN8OS and a molecular weight of 575.58 g/mol. Its IUPAC name is N'-[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-N'-[2-(4-bromophenyl)ethyl]-N-(N,4-dimethylanilino)sulfanyloxyethane-1,2-diamine.

Molecular Properties

• Compound Name: N'-[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-N'-[2-(4-bromophenyl)ethyl]-N-(N,4-dimethylanilino)sulfanyloxyethane-1,2-diamine
• PubChem CID: 146260201
• Molecular Formula: C25H35BrN8OS
• Molecular Weight: 575.58 g/mol
• Exact Mass: 574.18
• IUPAC Name: N'-[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-N'-[2-(4-bromophenyl)ethyl]-N-(N,4-dimethylanilino)sulfanyloxyethane-1,2-diamine
• SMILES: Cc1ccc(N(C)SONCCN(CCc2ccc(Br)cc2)C2CCN(c3n[nH]c(N)n3)CC2)cc1
• InChI: InChI=1S/C25H35BrN8OS/c1-19-3-9-22(10-4-19)32(2)36-35-28-14-18-33(15-11-20-5-7-21(26)8-6-20)23-12-16-34(17-13-23)25-29-24(27)30-31-25/h3-10,23,28H,11-18H2,1-2H3,(H3,27,29,30,31)
• InChIKey: RFQMBZFBJNVKRU-UHFFFAOYSA-N
• XLogP: 4.19
• TPSA: 98.57 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	575.58
LogP ≤ 5	4.19
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N'-[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-N'-[2-(4-bromophenyl)ethyl]-N-(N,4-dimethylanilino)sulfanyloxyethane-1,2-diamine?

The IUPAC name of N'-[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-N'-[2-(4-bromophenyl)ethyl]-N-(N,4-dimethylanilino)sulfanyloxyethane-1,2-diamine (CID 146260201) is N'-[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-N'-[2-(4-bromophenyl)ethyl]-N-(N,4-dimethylanilino)sulfanyloxyethane-1,2-diamine.

What is the SMILES notation for N'-[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-N'-[2-(4-bromophenyl)ethyl]-N-(N,4-dimethylanilino)sulfanyloxyethane-1,2-diamine?

The canonical SMILES for N'-[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-N'-[2-(4-bromophenyl)ethyl]-N-(N,4-dimethylanilino)sulfanyloxyethane-1,2-diamine is Cc1ccc(N(C)SONCCN(CCc2ccc(Br)cc2)C2CCN(c3n[nH]c(N)n3)CC2)cc1.

What is the InChIKey of N'-[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-N'-[2-(4-bromophenyl)ethyl]-N-(N,4-dimethylanilino)sulfanyloxyethane-1,2-diamine?

The InChIKey is RFQMBZFBJNVKRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35BrN8OS/c1-19-3-9-22(10-4-19)32(2)36-35-28-14-18-33(15-11-20-5-7-21(26)8-6-20)23-12-16-34(17-13-23)25-29-24(27)30-31-25/h3-10,23,28H,11-18H2,1-2H3,(H3,27,29,30,31).

What are the key properties of N'-[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-N'-[2-(4-bromophenyl)ethyl]-N-(N,4-dimethylanilino)sulfanyloxyethane-1,2-diamine?

N'-[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-N'-[2-(4-bromophenyl)ethyl]-N-(N,4-dimethylanilino)sulfanyloxyethane-1,2-diamine has a molecular weight of 575.58 g/mol, XLogP of 4.19, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-N'-[2-(4-bromophenyl)ethyl]-N-(N,4-dimethylanilino)sulfanyloxyethane-1,2-diamine is sourced from PubChem (CID 146260201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).