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

C28H37N5OS — CID 122668161

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

N-[(1S)-3-[(1S,5R)-3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-(5-methylthiophen-2-yl)propyl]benzamide (PubChem CID 122668161) has the molecular formula C28H37N5OS and a molecular weight of 491.71 g/mol. Its IUPAC name is N-[(1S)-3-[(1S,5R)-3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-(5-methylthiophen-2-yl)propyl]benzamide.

Molecular Properties

• Compound Name: N-[(1S)-3-[(1S,5R)-3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-(5-methylthiophen-2-yl)propyl]benzamide
• PubChem CID: 122668161
• Molecular Formula: C28H37N5OS
• Molecular Weight: 491.71 g/mol
• Exact Mass: 491.27
• IUPAC Name: N-[(1S)-3-[(1S,5R)-3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-(5-methylthiophen-2-yl)propyl]benzamide
• SMILES: Cc1ccc([C@H](CCN2[C@@H]3CC[C@H]2CC(n2c(C)nnc2C(C)C)C3)NC(=O)c2ccccc2)s1
• InChI: InChI=1S/C28H37N5OS/c1-18(2)27-31-30-20(4)33(27)24-16-22-11-12-23(17-24)32(22)15-14-25(26-13-10-19(3)35-26)29-28(34)21-8-6-5-7-9-21/h5-10,13,18,22-25H,11-12,14-17H2,1-4H3,(H,29,34)/t22-,23+,24?,25-/m0/s1
• InChIKey: IBSWSNWEFSTWSO-NPZNXQLHSA-N
• XLogP: 5.81
• TPSA: 63.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	491.71
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-[(1S)-3-[(1S,5R)-3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-(5-methylthiophen-2-yl)propyl]benzamide (CID 122668161) is N-[(1S)-3-[(1S,5R)-3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-(5-methylthiophen-2-yl)propyl]benzamide.

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

The canonical SMILES for N-[(1S)-3-[(1S,5R)-3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-(5-methylthiophen-2-yl)propyl]benzamide is Cc1ccc([C@H](CCN2[C@@H]3CC[C@H]2CC(n2c(C)nnc2C(C)C)C3)NC(=O)c2ccccc2)s1.

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

The InChIKey is IBSWSNWEFSTWSO-NPZNXQLHSA-N. The full InChI is InChI=1S/C28H37N5OS/c1-18(2)27-31-30-20(4)33(27)24-16-22-11-12-23(17-24)32(22)15-14-25(26-13-10-19(3)35-26)29-28(34)21-8-6-5-7-9-21/h5-10,13,18,22-25H,11-12,14-17H2,1-4H3,(H,29,34)/t22-,23+,24?,25-/m0/s1.

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

N-[(1S)-3-[(1S,5R)-3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-(5-methylthiophen-2-yl)propyl]benzamide has a molecular weight of 491.71 g/mol, XLogP of 5.81, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-3-[(1S,5R)-3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-(5-methylthiophen-2-yl)propyl]benzamide is sourced from PubChem (CID 122668161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).