2-[3-[4-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]ethyl]phenyl]-5-(3-methoxyphenyl)-1,2,4-triazol-1-yl]-N-propan-2-ylacetamide

C28H37N5O3 — CID 90370539

About 2-[3-[4-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]ethyl]phenyl]-5-(3-methoxyphenyl)-1,2,4-triazol-1-yl]-N-propan-2-ylacetamide

2-[3-[4-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]ethyl]phenyl]-5-(3-methoxyphenyl)-1,2,4-triazol-1-yl]-N-propan-2-ylacetamide (PubChem CID 90370539) has the molecular formula C28H37N5O3 and a molecular weight of 491.64 g/mol. Its IUPAC name is 2-[3-[4-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]ethyl]phenyl]-5-(3-methoxyphenyl)-1,2,4-triazol-1-yl]-N-propan-2-ylacetamide.

Molecular Properties

• Compound Name: 2-[3-[4-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]ethyl]phenyl]-5-(3-methoxyphenyl)-1,2,4-triazol-1-yl]-N-propan-2-ylacetamide
• PubChem CID: 90370539
• Molecular Formula: C28H37N5O3
• Molecular Weight: 491.64 g/mol
• Exact Mass: 491.29
• IUPAC Name: 2-[3-[4-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]ethyl]phenyl]-5-(3-methoxyphenyl)-1,2,4-triazol-1-yl]-N-propan-2-ylacetamide
• SMILES: COc1cccc(-c2nc(-c3ccc(CCN4C[C@@H](C)O[C@@H](C)C4)cc3)nn2CC(=O)NC(C)C)c1
• InChI: InChI=1S/C28H37N5O3/c1-19(2)29-26(34)18-33-28(24-7-6-8-25(15-24)35-5)30-27(31-33)23-11-9-22(10-12-23)13-14-32-16-20(3)36-21(4)17-32/h6-12,15,19-21H,13-14,16-18H2,1-5H3,(H,29,34)/t20-,21+
• InChIKey: LESHUKFMQQNIKI-OYRHEFFESA-N
• XLogP: 3.80
• TPSA: 81.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	491.64
LogP ≤ 5	3.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]ethyl]phenyl]-5-(3-methoxyphenyl)-1,2,4-triazol-1-yl]-N-propan-2-ylacetamide?

The IUPAC name of 2-[3-[4-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]ethyl]phenyl]-5-(3-methoxyphenyl)-1,2,4-triazol-1-yl]-N-propan-2-ylacetamide (CID 90370539) is 2-[3-[4-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]ethyl]phenyl]-5-(3-methoxyphenyl)-1,2,4-triazol-1-yl]-N-propan-2-ylacetamide.

What is the SMILES notation for 2-[3-[4-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]ethyl]phenyl]-5-(3-methoxyphenyl)-1,2,4-triazol-1-yl]-N-propan-2-ylacetamide?

The canonical SMILES for 2-[3-[4-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]ethyl]phenyl]-5-(3-methoxyphenyl)-1,2,4-triazol-1-yl]-N-propan-2-ylacetamide is COc1cccc(-c2nc(-c3ccc(CCN4C[C@@H](C)O[C@@H](C)C4)cc3)nn2CC(=O)NC(C)C)c1.

What is the InChIKey of 2-[3-[4-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]ethyl]phenyl]-5-(3-methoxyphenyl)-1,2,4-triazol-1-yl]-N-propan-2-ylacetamide?

The InChIKey is LESHUKFMQQNIKI-OYRHEFFESA-N. The full InChI is InChI=1S/C28H37N5O3/c1-19(2)29-26(34)18-33-28(24-7-6-8-25(15-24)35-5)30-27(31-33)23-11-9-22(10-12-23)13-14-32-16-20(3)36-21(4)17-32/h6-12,15,19-21H,13-14,16-18H2,1-5H3,(H,29,34)/t20-,21+.

What are the key properties of 2-[3-[4-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]ethyl]phenyl]-5-(3-methoxyphenyl)-1,2,4-triazol-1-yl]-N-propan-2-ylacetamide?

2-[3-[4-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]ethyl]phenyl]-5-(3-methoxyphenyl)-1,2,4-triazol-1-yl]-N-propan-2-ylacetamide has a molecular weight of 491.64 g/mol, XLogP of 3.80, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[4-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]ethyl]phenyl]-5-(3-methoxyphenyl)-1,2,4-triazol-1-yl]-N-propan-2-ylacetamide is sourced from PubChem (CID 90370539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).