3-[[(1S)-1-(5-methoxythiophen-2-yl)-3-[3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]amino]propanenitrile

C24H36N6OS — CID 135294280

About 3-[[(1S)-1-(5-methoxythiophen-2-yl)-3-[3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]amino]propanenitrile

3-[[(1S)-1-(5-methoxythiophen-2-yl)-3-[3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]amino]propanenitrile (PubChem CID 135294280) has the molecular formula C24H36N6OS and a molecular weight of 456.66 g/mol. Its IUPAC name is 3-[[(1S)-1-(5-methoxythiophen-2-yl)-3-[3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]amino]propanenitrile.

Molecular Properties

• Compound Name: 3-[[(1S)-1-(5-methoxythiophen-2-yl)-3-[3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]amino]propanenitrile
• PubChem CID: 135294280
• Molecular Formula: C24H36N6OS
• Molecular Weight: 456.66 g/mol
• Exact Mass: 456.27
• IUPAC Name: 3-[[(1S)-1-(5-methoxythiophen-2-yl)-3-[3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]amino]propanenitrile
• SMILES: COc1ccc([C@H](CCN2C3CCC2CC(n2c(C)nnc2C(C)C)C3)NCCC#N)s1
• InChI: InChI=1S/C24H36N6OS/c1-16(2)24-28-27-17(3)30(24)20-14-18-6-7-19(15-20)29(18)13-10-21(26-12-5-11-25)22-8-9-23(31-4)32-22/h8-9,16,18-21,26H,5-7,10,12-15H2,1-4H3/t18?,19?,20?,21-/m0/s1
• InChIKey: JWBMRCIKCMSCTR-FNNAPWSISA-N
• XLogP: 4.58
• TPSA: 79.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	456.66
LogP ≤ 5	4.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[(1S)-1-(5-methoxythiophen-2-yl)-3-[3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]amino]propanenitrile?

The IUPAC name of 3-[[(1S)-1-(5-methoxythiophen-2-yl)-3-[3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]amino]propanenitrile (CID 135294280) is 3-[[(1S)-1-(5-methoxythiophen-2-yl)-3-[3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]amino]propanenitrile.

What is the SMILES notation for 3-[[(1S)-1-(5-methoxythiophen-2-yl)-3-[3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]amino]propanenitrile?

The canonical SMILES for 3-[[(1S)-1-(5-methoxythiophen-2-yl)-3-[3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]amino]propanenitrile is COc1ccc([C@H](CCN2C3CCC2CC(n2c(C)nnc2C(C)C)C3)NCCC#N)s1.

What is the InChIKey of 3-[[(1S)-1-(5-methoxythiophen-2-yl)-3-[3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]amino]propanenitrile?

The InChIKey is JWBMRCIKCMSCTR-FNNAPWSISA-N. The full InChI is InChI=1S/C24H36N6OS/c1-16(2)24-28-27-17(3)30(24)20-14-18-6-7-19(15-20)29(18)13-10-21(26-12-5-11-25)22-8-9-23(31-4)32-22/h8-9,16,18-21,26H,5-7,10,12-15H2,1-4H3/t18?,19?,20?,21-/m0/s1.

What are the key properties of 3-[[(1S)-1-(5-methoxythiophen-2-yl)-3-[3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]amino]propanenitrile?

3-[[(1S)-1-(5-methoxythiophen-2-yl)-3-[3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]amino]propanenitrile has a molecular weight of 456.66 g/mol, XLogP of 4.58, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(1S)-1-(5-methoxythiophen-2-yl)-3-[3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]amino]propanenitrile is sourced from PubChem (CID 135294280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).