N-[(1S)-1-(5-cyanothiophen-2-yl)-3-[(1S,5R)-3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]cyclohexanecarboxamide

C28H40N6OS — CID 122668203

About N-[(1S)-1-(5-cyanothiophen-2-yl)-3-[(1S,5R)-3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]cyclohexanecarboxamide

N-[(1S)-1-(5-cyanothiophen-2-yl)-3-[(1S,5R)-3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]cyclohexanecarboxamide (PubChem CID 122668203) has the molecular formula C28H40N6OS and a molecular weight of 508.74 g/mol. Its IUPAC name is N-[(1S)-1-(5-cyanothiophen-2-yl)-3-[(1S,5R)-3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]cyclohexanecarboxamide.

Molecular Properties

• Compound Name: N-[(1S)-1-(5-cyanothiophen-2-yl)-3-[(1S,5R)-3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]cyclohexanecarboxamide
• PubChem CID: 122668203
• Molecular Formula: C28H40N6OS
• Molecular Weight: 508.74 g/mol
• Exact Mass: 508.30
• IUPAC Name: N-[(1S)-1-(5-cyanothiophen-2-yl)-3-[(1S,5R)-3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]cyclohexanecarboxamide
• SMILES: Cc1nnc(C(C)C)n1C1C[C@H]2CC[C@@H](C1)N2CC[C@H](NC(=O)C1CCCCC1)c1ccc(C#N)s1
• InChI: InChI=1S/C28H40N6OS/c1-18(2)27-32-31-19(3)34(27)23-15-21-9-10-22(16-23)33(21)14-13-25(26-12-11-24(17-29)36-26)30-28(35)20-7-5-4-6-8-20/h11-12,18,20-23,25H,4-10,13-16H2,1-3H3,(H,30,35)/t21-,22+,23?,25-/m0/s1
• InChIKey: SJSMJONZJKYFSI-PYCXZRKXSA-N
• XLogP: 5.64
• TPSA: 86.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.74
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(5-cyanothiophen-2-yl)-3-[(1S,5R)-3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]cyclohexanecarboxamide?

The IUPAC name of N-[(1S)-1-(5-cyanothiophen-2-yl)-3-[(1S,5R)-3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]cyclohexanecarboxamide (CID 122668203) is N-[(1S)-1-(5-cyanothiophen-2-yl)-3-[(1S,5R)-3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]cyclohexanecarboxamide.

What is the SMILES notation for N-[(1S)-1-(5-cyanothiophen-2-yl)-3-[(1S,5R)-3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]cyclohexanecarboxamide?

The canonical SMILES for N-[(1S)-1-(5-cyanothiophen-2-yl)-3-[(1S,5R)-3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]cyclohexanecarboxamide is Cc1nnc(C(C)C)n1C1C[C@H]2CC[C@@H](C1)N2CC[C@H](NC(=O)C1CCCCC1)c1ccc(C#N)s1.

What is the InChIKey of N-[(1S)-1-(5-cyanothiophen-2-yl)-3-[(1S,5R)-3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]cyclohexanecarboxamide?

The InChIKey is SJSMJONZJKYFSI-PYCXZRKXSA-N. The full InChI is InChI=1S/C28H40N6OS/c1-18(2)27-32-31-19(3)34(27)23-15-21-9-10-22(16-23)33(21)14-13-25(26-12-11-24(17-29)36-26)30-28(35)20-7-5-4-6-8-20/h11-12,18,20-23,25H,4-10,13-16H2,1-3H3,(H,30,35)/t21-,22+,23?,25-/m0/s1.

What are the key properties of N-[(1S)-1-(5-cyanothiophen-2-yl)-3-[(1S,5R)-3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]cyclohexanecarboxamide?

N-[(1S)-1-(5-cyanothiophen-2-yl)-3-[(1S,5R)-3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]cyclohexanecarboxamide has a molecular weight of 508.74 g/mol, XLogP of 5.64, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-1-(5-cyanothiophen-2-yl)-3-[(1S,5R)-3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]cyclohexanecarboxamide is sourced from PubChem (CID 122668203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).