(5-ethyl-1H-pyrazol-3-yl)-[(4S)-4-[methyl-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]amino]azepan-1-yl]methanone

C17H26N6O2 — CID 129338021

About (5-ethyl-1H-pyrazol-3-yl)-[(4S)-4-[methyl-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]amino]azepan-1-yl]methanone

(5-ethyl-1H-pyrazol-3-yl)-[(4S)-4-[methyl-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]amino]azepan-1-yl]methanone (PubChem CID 129338021) has the molecular formula C17H26N6O2 and a molecular weight of 346.44 g/mol. Its IUPAC name is (5-ethyl-1H-pyrazol-3-yl)-[(4S)-4-[methyl-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]amino]azepan-1-yl]methanone.

Molecular Properties

• Compound Name: (5-ethyl-1H-pyrazol-3-yl)-[(4S)-4-[methyl-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]amino]azepan-1-yl]methanone
• PubChem CID: 129338021
• Molecular Formula: C17H26N6O2
• Molecular Weight: 346.44 g/mol
• Exact Mass: 346.21
• IUPAC Name: (5-ethyl-1H-pyrazol-3-yl)-[(4S)-4-[methyl-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]amino]azepan-1-yl]methanone
• SMILES: CCc1cc(C(=O)N2CCC[C@H](N(C)Cc3noc(C)n3)CC2)n[nH]1
• InChI: InChI=1S/C17H26N6O2/c1-4-13-10-15(20-19-13)17(24)23-8-5-6-14(7-9-23)22(3)11-16-18-12(2)25-21-16/h10,14H,4-9,11H2,1-3H3,(H,19,20)/t14-/m0/s1
• InChIKey: MNERUQVYAWIGOW-AWEZNQCLSA-N
• XLogP: 1.79
• TPSA: 91.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	346.44
LogP ≤ 5	1.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (5-ethyl-1H-pyrazol-3-yl)-[(4S)-4-[methyl-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]amino]azepan-1-yl]methanone?

The IUPAC name of (5-ethyl-1H-pyrazol-3-yl)-[(4S)-4-[methyl-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]amino]azepan-1-yl]methanone (CID 129338021) is (5-ethyl-1H-pyrazol-3-yl)-[(4S)-4-[methyl-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]amino]azepan-1-yl]methanone.

What is the SMILES notation for (5-ethyl-1H-pyrazol-3-yl)-[(4S)-4-[methyl-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]amino]azepan-1-yl]methanone?

The canonical SMILES for (5-ethyl-1H-pyrazol-3-yl)-[(4S)-4-[methyl-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]amino]azepan-1-yl]methanone is CCc1cc(C(=O)N2CCC[C@H](N(C)Cc3noc(C)n3)CC2)n[nH]1.

What is the InChIKey of (5-ethyl-1H-pyrazol-3-yl)-[(4S)-4-[methyl-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]amino]azepan-1-yl]methanone?

The InChIKey is MNERUQVYAWIGOW-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H26N6O2/c1-4-13-10-15(20-19-13)17(24)23-8-5-6-14(7-9-23)22(3)11-16-18-12(2)25-21-16/h10,14H,4-9,11H2,1-3H3,(H,19,20)/t14-/m0/s1.

What are the key properties of (5-ethyl-1H-pyrazol-3-yl)-[(4S)-4-[methyl-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]amino]azepan-1-yl]methanone?

(5-ethyl-1H-pyrazol-3-yl)-[(4S)-4-[methyl-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]amino]azepan-1-yl]methanone has a molecular weight of 346.44 g/mol, XLogP of 1.79, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5-ethyl-1H-pyrazol-3-yl)-[(4S)-4-[methyl-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]amino]azepan-1-yl]methanone is sourced from PubChem (CID 129338021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).