N-[(1S)-3-[3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-thiophen-2-ylpropyl]-2-(2H-tetrazol-5-yl)acetamide

C23H33N9OS — CID 118219346

About N-[(1S)-3-[3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-thiophen-2-ylpropyl]-2-(2H-tetrazol-5-yl)acetamide

N-[(1S)-3-[3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-thiophen-2-ylpropyl]-2-(2H-tetrazol-5-yl)acetamide (PubChem CID 118219346) has the molecular formula C23H33N9OS and a molecular weight of 483.65 g/mol. Its IUPAC name is N-[(1S)-3-[3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-thiophen-2-ylpropyl]-2-(2H-tetrazol-5-yl)acetamide.

Molecular Properties

• Compound Name: N-[(1S)-3-[3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-thiophen-2-ylpropyl]-2-(2H-tetrazol-5-yl)acetamide
• PubChem CID: 118219346
• Molecular Formula: C23H33N9OS
• Molecular Weight: 483.65 g/mol
• Exact Mass: 483.25
• IUPAC Name: N-[(1S)-3-[3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-thiophen-2-ylpropyl]-2-(2H-tetrazol-5-yl)acetamide
• SMILES: Cc1nnc(C(C)C)n1C1CC2CCC(C1)N2CC[C@H](NC(=O)Cc1nn[nH]n1)c1cccs1
• InChI: InChI=1S/C23H33N9OS/c1-14(2)23-28-25-15(3)32(23)18-11-16-6-7-17(12-18)31(16)9-8-19(20-5-4-10-34-20)24-22(33)13-21-26-29-30-27-21/h4-5,10,14,16-19H,6-9,11-13H2,1-3H3,(H,24,33)(H,26,27,29,30)/t16?,17?,18?,19-/m0/s1
• InChIKey: FDELLKYLVDBRQU-LFVBFMBRSA-N
• XLogP: 2.94
• TPSA: 117.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	483.65
LogP ≤ 5	2.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-3-[3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-thiophen-2-ylpropyl]-2-(2H-tetrazol-5-yl)acetamide?

The IUPAC name of N-[(1S)-3-[3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-thiophen-2-ylpropyl]-2-(2H-tetrazol-5-yl)acetamide (CID 118219346) is N-[(1S)-3-[3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-thiophen-2-ylpropyl]-2-(2H-tetrazol-5-yl)acetamide.

What is the SMILES notation for N-[(1S)-3-[3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-thiophen-2-ylpropyl]-2-(2H-tetrazol-5-yl)acetamide?

The canonical SMILES for N-[(1S)-3-[3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-thiophen-2-ylpropyl]-2-(2H-tetrazol-5-yl)acetamide is Cc1nnc(C(C)C)n1C1CC2CCC(C1)N2CC[C@H](NC(=O)Cc1nn[nH]n1)c1cccs1.

What is the InChIKey of N-[(1S)-3-[3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-thiophen-2-ylpropyl]-2-(2H-tetrazol-5-yl)acetamide?

The InChIKey is FDELLKYLVDBRQU-LFVBFMBRSA-N. The full InChI is InChI=1S/C23H33N9OS/c1-14(2)23-28-25-15(3)32(23)18-11-16-6-7-17(12-18)31(16)9-8-19(20-5-4-10-34-20)24-22(33)13-21-26-29-30-27-21/h4-5,10,14,16-19H,6-9,11-13H2,1-3H3,(H,24,33)(H,26,27,29,30)/t16?,17?,18?,19-/m0/s1.

What are the key properties of N-[(1S)-3-[3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-thiophen-2-ylpropyl]-2-(2H-tetrazol-5-yl)acetamide?

N-[(1S)-3-[3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-thiophen-2-ylpropyl]-2-(2H-tetrazol-5-yl)acetamide has a molecular weight of 483.65 g/mol, XLogP of 2.94, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-3-[3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-thiophen-2-ylpropyl]-2-(2H-tetrazol-5-yl)acetamide is sourced from PubChem (CID 118219346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).