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-(1,3-thiazol-4-yl)propyl]cyclohexanecarboxamide

C26H40N6OS — CID 118219273

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-(1,3-thiazol-4-yl)propyl]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-(1,3-thiazol-4-yl)propyl]cyclohexanecarboxamide (PubChem CID 118219273) has the molecular formula C26H40N6OS and a molecular weight of 484.71 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-(1,3-thiazol-4-yl)propyl]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-(1,3-thiazol-4-yl)propyl]cyclohexanecarboxamide
• PubChem CID: 118219273
• Molecular Formula: C26H40N6OS
• Molecular Weight: 484.71 g/mol
• Exact Mass: 484.30
• 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-(1,3-thiazol-4-yl)propyl]cyclohexanecarboxamide
• SMILES: Cc1nnc(C(C)C)n1C1CC2CCC(C1)N2CC[C@H](NC(=O)C1CCCCC1)c1cscn1
• InChI: InChI=1S/C26H40N6OS/c1-17(2)25-30-29-18(3)32(25)22-13-20-9-10-21(14-22)31(20)12-11-23(24-15-34-16-27-24)28-26(33)19-7-5-4-6-8-19/h15-17,19-23H,4-14H2,1-3H3,(H,28,33)/t20?,21?,22?,23-/m0/s1
• InChIKey: FYXGFNNFXRQWBK-JVLTXYAPSA-N
• XLogP: 5.16
• TPSA: 75.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	484.71
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-(1,3-thiazol-4-yl)propyl]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-(1,3-thiazol-4-yl)propyl]cyclohexanecarboxamide (CID 118219273) 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-(1,3-thiazol-4-yl)propyl]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-(1,3-thiazol-4-yl)propyl]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-(1,3-thiazol-4-yl)propyl]cyclohexanecarboxamide is Cc1nnc(C(C)C)n1C1CC2CCC(C1)N2CC[C@H](NC(=O)C1CCCCC1)c1cscn1.

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-(1,3-thiazol-4-yl)propyl]cyclohexanecarboxamide?

The InChIKey is FYXGFNNFXRQWBK-JVLTXYAPSA-N. The full InChI is InChI=1S/C26H40N6OS/c1-17(2)25-30-29-18(3)32(25)22-13-20-9-10-21(14-22)31(20)12-11-23(24-15-34-16-27-24)28-26(33)19-7-5-4-6-8-19/h15-17,19-23H,4-14H2,1-3H3,(H,28,33)/t20?,21?,22?,23-/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-(1,3-thiazol-4-yl)propyl]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-(1,3-thiazol-4-yl)propyl]cyclohexanecarboxamide has a molecular weight of 484.71 g/mol, XLogP of 5.16, 8 rotatable bonds, 1 hydrogen bond donors, and 7 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-(1,3-thiazol-4-yl)propyl]cyclohexanecarboxamide is sourced from PubChem (CID 118219273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).