3-(1-methyltriazol-4-yl)-N-(oxan-4-yl)-4-[(1S)-1-pyridin-2-ylethoxy]benzamide

C22H25N5O3 — CID 164618105

About 3-(1-methyltriazol-4-yl)-N-(oxan-4-yl)-4-[(1S)-1-pyridin-2-ylethoxy]benzamide

3-(1-methyltriazol-4-yl)-N-(oxan-4-yl)-4-[(1S)-1-pyridin-2-ylethoxy]benzamide (PubChem CID 164618105) has the molecular formula C22H25N5O3 and a molecular weight of 407.47 g/mol. Its IUPAC name is 3-(1-methyltriazol-4-yl)-N-(oxan-4-yl)-4-[(1S)-1-pyridin-2-ylethoxy]benzamide.

Molecular Properties

• Compound Name: 3-(1-methyltriazol-4-yl)-N-(oxan-4-yl)-4-[(1S)-1-pyridin-2-ylethoxy]benzamide
• PubChem CID: 164618105
• Molecular Formula: C22H25N5O3
• Molecular Weight: 407.47 g/mol
• Exact Mass: 407.20
• IUPAC Name: 3-(1-methyltriazol-4-yl)-N-(oxan-4-yl)-4-[(1S)-1-pyridin-2-ylethoxy]benzamide
• SMILES: C[C@H](Oc1ccc(C(=O)NC2CCOCC2)cc1-c1cn(C)nn1)c1ccccn1
• InChI: InChI=1S/C22H25N5O3/c1-15(19-5-3-4-10-23-19)30-21-7-6-16(13-18(21)20-14-27(2)26-25-20)22(28)24-17-8-11-29-12-9-17/h3-7,10,13-15,17H,8-9,11-12H2,1-2H3,(H,24,28)/t15-/m0/s1
• InChIKey: PWSFKBXTCNFICI-HNNXBMFYSA-N
• XLogP: 2.93
• TPSA: 91.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	407.47
LogP ≤ 5	2.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-(1-methyltriazol-4-yl)-N-(oxan-4-yl)-4-[(1S)-1-pyridin-2-ylethoxy]benzamide?

The IUPAC name of 3-(1-methyltriazol-4-yl)-N-(oxan-4-yl)-4-[(1S)-1-pyridin-2-ylethoxy]benzamide (CID 164618105) is 3-(1-methyltriazol-4-yl)-N-(oxan-4-yl)-4-[(1S)-1-pyridin-2-ylethoxy]benzamide.

What is the SMILES notation for 3-(1-methyltriazol-4-yl)-N-(oxan-4-yl)-4-[(1S)-1-pyridin-2-ylethoxy]benzamide?

The canonical SMILES for 3-(1-methyltriazol-4-yl)-N-(oxan-4-yl)-4-[(1S)-1-pyridin-2-ylethoxy]benzamide is C[C@H](Oc1ccc(C(=O)NC2CCOCC2)cc1-c1cn(C)nn1)c1ccccn1.

What is the InChIKey of 3-(1-methyltriazol-4-yl)-N-(oxan-4-yl)-4-[(1S)-1-pyridin-2-ylethoxy]benzamide?

The InChIKey is PWSFKBXTCNFICI-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H25N5O3/c1-15(19-5-3-4-10-23-19)30-21-7-6-16(13-18(21)20-14-27(2)26-25-20)22(28)24-17-8-11-29-12-9-17/h3-7,10,13-15,17H,8-9,11-12H2,1-2H3,(H,24,28)/t15-/m0/s1.

What are the key properties of 3-(1-methyltriazol-4-yl)-N-(oxan-4-yl)-4-[(1S)-1-pyridin-2-ylethoxy]benzamide?

3-(1-methyltriazol-4-yl)-N-(oxan-4-yl)-4-[(1S)-1-pyridin-2-ylethoxy]benzamide has a molecular weight of 407.47 g/mol, XLogP of 2.93, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(1-methyltriazol-4-yl)-N-(oxan-4-yl)-4-[(1S)-1-pyridin-2-ylethoxy]benzamide is sourced from PubChem (CID 164618105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).