3-ethyl-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]cyclopentane-1-carboxamide

C28H43N5OS — CID 122668199

About 3-ethyl-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]cyclopentane-1-carboxamide

3-ethyl-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]cyclopentane-1-carboxamide (PubChem CID 122668199) has the molecular formula C28H43N5OS and a molecular weight of 497.75 g/mol. Its IUPAC name is 3-ethyl-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]cyclopentane-1-carboxamide.

Molecular Properties

• Compound Name: 3-ethyl-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]cyclopentane-1-carboxamide
• PubChem CID: 122668199
• Molecular Formula: C28H43N5OS
• Molecular Weight: 497.75 g/mol
• Exact Mass: 497.32
• IUPAC Name: 3-ethyl-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]cyclopentane-1-carboxamide
• SMILES: CCC1CCC(C(=O)N[C@@H](CCN2C3CCC2CC(n2c(C)nnc2C(C)C)C3)c2cccs2)C1
• InChI: InChI=1S/C28H43N5OS/c1-5-20-8-9-21(15-20)28(34)29-25(26-7-6-14-35-26)12-13-32-22-10-11-23(32)17-24(16-22)33-19(4)30-31-27(33)18(2)3/h6-7,14,18,20-25H,5,8-13,15-17H2,1-4H3,(H,29,34)/t20?,21?,22?,23?,24?,25-/m0/s1
• InChIKey: AGEAQVROYUXGNR-MPILJKFISA-N
• XLogP: 6.01
• TPSA: 63.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.75
LogP ≤ 5	6.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-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]cyclopentane-1-carboxamide?

The IUPAC name of 3-ethyl-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]cyclopentane-1-carboxamide (CID 122668199) is 3-ethyl-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]cyclopentane-1-carboxamide.

What is the SMILES notation for 3-ethyl-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]cyclopentane-1-carboxamide?

The canonical SMILES for 3-ethyl-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]cyclopentane-1-carboxamide is CCC1CCC(C(=O)N[C@@H](CCN2C3CCC2CC(n2c(C)nnc2C(C)C)C3)c2cccs2)C1.

What is the InChIKey of 3-ethyl-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]cyclopentane-1-carboxamide?

The InChIKey is AGEAQVROYUXGNR-MPILJKFISA-N. The full InChI is InChI=1S/C28H43N5OS/c1-5-20-8-9-21(15-20)28(34)29-25(26-7-6-14-35-26)12-13-32-22-10-11-23(32)17-24(16-22)33-19(4)30-31-27(33)18(2)3/h6-7,14,18,20-25H,5,8-13,15-17H2,1-4H3,(H,29,34)/t20?,21?,22?,23?,24?,25-/m0/s1.

What are the key properties of 3-ethyl-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]cyclopentane-1-carboxamide?

3-ethyl-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]cyclopentane-1-carboxamide has a molecular weight of 497.75 g/mol, XLogP of 6.01, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-ethyl-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]cyclopentane-1-carboxamide is sourced from PubChem (CID 122668199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).