N-[(1S)-1-(5-fluorothiophen-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]-2-(tetrazol-2-yl)acetamide

C23H32FN9OS — CID 118219352

About N-[(1S)-1-(5-fluorothiophen-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]-2-(tetrazol-2-yl)acetamide

N-[(1S)-1-(5-fluorothiophen-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]-2-(tetrazol-2-yl)acetamide (PubChem CID 118219352) has the molecular formula C23H32FN9OS and a molecular weight of 501.64 g/mol. Its IUPAC name is N-[(1S)-1-(5-fluorothiophen-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]-2-(tetrazol-2-yl)acetamide.

Molecular Properties

• Compound Name: N-[(1S)-1-(5-fluorothiophen-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]-2-(tetrazol-2-yl)acetamide
• PubChem CID: 118219352
• Molecular Formula: C23H32FN9OS
• Molecular Weight: 501.64 g/mol
• Exact Mass: 501.24
• IUPAC Name: N-[(1S)-1-(5-fluorothiophen-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]-2-(tetrazol-2-yl)acetamide
• SMILES: Cc1nnc(C(C)C)n1C1CC2CCC(C1)N2CC[C@H](NC(=O)Cn1ncnn1)c1ccc(F)s1
• InChI: InChI=1S/C23H32FN9OS/c1-14(2)23-29-28-15(3)33(23)18-10-16-4-5-17(11-18)31(16)9-8-19(20-6-7-21(24)35-20)27-22(34)12-32-26-13-25-30-32/h6-7,13-14,16-19H,4-5,8-12H2,1-3H3,(H,27,34)/t16?,17?,18?,19-/m0/s1
• InChIKey: KONRXTVIFYXCGH-LFVBFMBRSA-N
• XLogP: 3.01
• TPSA: 106.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.64
LogP ≤ 5	3.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(5-fluorothiophen-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]-2-(tetrazol-2-yl)acetamide?

The IUPAC name of N-[(1S)-1-(5-fluorothiophen-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]-2-(tetrazol-2-yl)acetamide (CID 118219352) is N-[(1S)-1-(5-fluorothiophen-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]-2-(tetrazol-2-yl)acetamide.

What is the SMILES notation for N-[(1S)-1-(5-fluorothiophen-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]-2-(tetrazol-2-yl)acetamide?

The canonical SMILES for N-[(1S)-1-(5-fluorothiophen-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]-2-(tetrazol-2-yl)acetamide is Cc1nnc(C(C)C)n1C1CC2CCC(C1)N2CC[C@H](NC(=O)Cn1ncnn1)c1ccc(F)s1.

What is the InChIKey of N-[(1S)-1-(5-fluorothiophen-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]-2-(tetrazol-2-yl)acetamide?

The InChIKey is KONRXTVIFYXCGH-LFVBFMBRSA-N. The full InChI is InChI=1S/C23H32FN9OS/c1-14(2)23-29-28-15(3)33(23)18-10-16-4-5-17(11-18)31(16)9-8-19(20-6-7-21(24)35-20)27-22(34)12-32-26-13-25-30-32/h6-7,13-14,16-19H,4-5,8-12H2,1-3H3,(H,27,34)/t16?,17?,18?,19-/m0/s1.

What are the key properties of N-[(1S)-1-(5-fluorothiophen-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]-2-(tetrazol-2-yl)acetamide?

N-[(1S)-1-(5-fluorothiophen-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]-2-(tetrazol-2-yl)acetamide has a molecular weight of 501.64 g/mol, XLogP of 3.01, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-1-(5-fluorothiophen-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]-2-(tetrazol-2-yl)acetamide is sourced from PubChem (CID 118219352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).