2-cyano-N-[(1S)-1-(5-isocyanothiophen-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]acetamide

C24H31N7OS — CID 138106806

About 2-cyano-N-[(1S)-1-(5-isocyanothiophen-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]acetamide

2-cyano-N-[(1S)-1-(5-isocyanothiophen-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]acetamide (PubChem CID 138106806) has the molecular formula C24H31N7OS and a molecular weight of 465.63 g/mol. Its IUPAC name is 2-cyano-N-[(1S)-1-(5-isocyanothiophen-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]acetamide.

Molecular Properties

• Compound Name: 2-cyano-N-[(1S)-1-(5-isocyanothiophen-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]acetamide
• PubChem CID: 138106806
• Molecular Formula: C24H31N7OS
• Molecular Weight: 465.63 g/mol
• Exact Mass: 465.23
• IUPAC Name: 2-cyano-N-[(1S)-1-(5-isocyanothiophen-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]acetamide
• SMILES: [C-]#[N+]c1ccc([C@H](CCN2C3CCC2CC(n2c(C)nnc2C(C)C)C3)NC(=O)CC#N)s1
• InChI: InChI=1S/C24H31N7OS/c1-15(2)24-29-28-16(3)31(24)19-13-17-5-6-18(14-19)30(17)12-10-20(27-22(32)9-11-25)21-7-8-23(26-4)33-21/h7-8,15,17-20H,5-6,9-10,12-14H2,1-3H3,(H,27,32)/t17?,18?,19?,20-/m0/s1
• InChIKey: UIENHZGGDDMTKQ-WSXZXBBNSA-N
• XLogP: 4.65
• TPSA: 91.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	465.63
LogP ≤ 5	4.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-cyano-N-[(1S)-1-(5-isocyanothiophen-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]acetamide?

The IUPAC name of 2-cyano-N-[(1S)-1-(5-isocyanothiophen-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]acetamide (CID 138106806) is 2-cyano-N-[(1S)-1-(5-isocyanothiophen-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]acetamide.

What is the SMILES notation for 2-cyano-N-[(1S)-1-(5-isocyanothiophen-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]acetamide?

The canonical SMILES for 2-cyano-N-[(1S)-1-(5-isocyanothiophen-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]acetamide is [C-]#[N+]c1ccc([C@H](CCN2C3CCC2CC(n2c(C)nnc2C(C)C)C3)NC(=O)CC#N)s1.

What is the InChIKey of 2-cyano-N-[(1S)-1-(5-isocyanothiophen-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]acetamide?

The InChIKey is UIENHZGGDDMTKQ-WSXZXBBNSA-N. The full InChI is InChI=1S/C24H31N7OS/c1-15(2)24-29-28-16(3)31(24)19-13-17-5-6-18(14-19)30(17)12-10-20(27-22(32)9-11-25)21-7-8-23(26-4)33-21/h7-8,15,17-20H,5-6,9-10,12-14H2,1-3H3,(H,27,32)/t17?,18?,19?,20-/m0/s1.

What are the key properties of 2-cyano-N-[(1S)-1-(5-isocyanothiophen-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]acetamide?

2-cyano-N-[(1S)-1-(5-isocyanothiophen-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]acetamide has a molecular weight of 465.63 g/mol, XLogP of 4.65, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-cyano-N-[(1S)-1-(5-isocyanothiophen-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]acetamide is sourced from PubChem (CID 138106806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).