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]cyclohexanecarboxamide

C27H41N5OS — CID 126585471

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]cyclohexanecarboxamide

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]cyclohexanecarboxamide (PubChem CID 126585471) has the molecular formula C27H41N5OS and a molecular weight of 483.73 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]cyclohexanecarboxamide.

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]cyclohexanecarboxamide
• PubChem CID: 126585471
• Molecular Formula: C27H41N5OS
• Molecular Weight: 483.73 g/mol
• Exact Mass: 483.30
• 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]cyclohexanecarboxamide
• SMILES: Cc1nnc(C(C)C)n1C1CC2CCC(C1)N2CC[C@H](NC(=O)C1CCCCC1)c1cccs1
• InChI: InChI=1S/C27H41N5OS/c1-18(2)26-30-29-19(3)32(26)23-16-21-11-12-22(17-23)31(21)14-13-24(25-10-7-15-34-25)28-27(33)20-8-5-4-6-9-20/h7,10,15,18,20-24H,4-6,8-9,11-14,16-17H2,1-3H3,(H,28,33)/t21?,22?,23?,24-/m0/s1
• InChIKey: SREBZJHOYFAEAE-GVWQBGCGSA-N
• XLogP: 5.77
• TPSA: 63.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	483.73
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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]cyclohexanecarboxamide?

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]cyclohexanecarboxamide (CID 126585471) 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]cyclohexanecarboxamide.

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]cyclohexanecarboxamide?

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]cyclohexanecarboxamide is Cc1nnc(C(C)C)n1C1CC2CCC(C1)N2CC[C@H](NC(=O)C1CCCCC1)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]cyclohexanecarboxamide?

The InChIKey is SREBZJHOYFAEAE-GVWQBGCGSA-N. The full InChI is InChI=1S/C27H41N5OS/c1-18(2)26-30-29-19(3)32(26)23-16-21-11-12-22(17-23)31(21)14-13-24(25-10-7-15-34-25)28-27(33)20-8-5-4-6-9-20/h7,10,15,18,20-24H,4-6,8-9,11-14,16-17H2,1-3H3,(H,28,33)/t21?,22?,23?,24-/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]cyclohexanecarboxamide?

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]cyclohexanecarboxamide has a molecular weight of 483.73 g/mol, XLogP of 5.77, 8 rotatable bonds, 1 hydrogen bond donors, and 6 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]cyclohexanecarboxamide is sourced from PubChem (CID 126585471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).