N-methyl-2-[(1E)-6-(1-methylpyrazol-4-yl)-1-[(3-methyl-1,2-thiazol-5-yl)imino]-8,9-dihydro-2H-pyrazino[1,2-a]azepin-3-yl]ethanamine

C20H25N7S — CID 143460797

About N-methyl-2-[(1E)-6-(1-methylpyrazol-4-yl)-1-[(3-methyl-1,2-thiazol-5-yl)imino]-8,9-dihydro-2H-pyrazino[1,2-a]azepin-3-yl]ethanamine

N-methyl-2-[(1E)-6-(1-methylpyrazol-4-yl)-1-[(3-methyl-1,2-thiazol-5-yl)imino]-8,9-dihydro-2H-pyrazino[1,2-a]azepin-3-yl]ethanamine (PubChem CID 143460797) has the molecular formula C20H25N7S and a molecular weight of 395.54 g/mol. Its IUPAC name is N-methyl-2-[(1E)-6-(1-methylpyrazol-4-yl)-1-[(3-methyl-1,2-thiazol-5-yl)imino]-8,9-dihydro-2H-pyrazino[1,2-a]azepin-3-yl]ethanamine.

Molecular Properties

• Compound Name: N-methyl-2-[(1E)-6-(1-methylpyrazol-4-yl)-1-[(3-methyl-1,2-thiazol-5-yl)imino]-8,9-dihydro-2H-pyrazino[1,2-a]azepin-3-yl]ethanamine
• PubChem CID: 143460797
• Molecular Formula: C20H25N7S
• Molecular Weight: 395.54 g/mol
• Exact Mass: 395.19
• IUPAC Name: N-methyl-2-[(1E)-6-(1-methylpyrazol-4-yl)-1-[(3-methyl-1,2-thiazol-5-yl)imino]-8,9-dihydro-2H-pyrazino[1,2-a]azepin-3-yl]ethanamine
• SMILES: CNCCC1=CN2C(=CCCC=C2c2cnn(C)c2)/C(=N\c2cc(C)ns2)N1
• InChI: InChI=1S/C20H25N7S/c1-14-10-19(28-25-14)24-20-18-7-5-4-6-17(15-11-22-26(3)12-15)27(18)13-16(23-20)8-9-21-2/h6-7,10-13,21H,4-5,8-9H2,1-3H3,(H,23,24)
• InChIKey: CBLSLMNLPRUWIA-UHFFFAOYSA-N
• XLogP: 3.29
• TPSA: 70.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	395.54
LogP ≤ 5	3.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-methyl-2-[(1E)-6-(1-methylpyrazol-4-yl)-1-[(3-methyl-1,2-thiazol-5-yl)imino]-8,9-dihydro-2H-pyrazino[1,2-a]azepin-3-yl]ethanamine?

The IUPAC name of N-methyl-2-[(1E)-6-(1-methylpyrazol-4-yl)-1-[(3-methyl-1,2-thiazol-5-yl)imino]-8,9-dihydro-2H-pyrazino[1,2-a]azepin-3-yl]ethanamine (CID 143460797) is N-methyl-2-[(1E)-6-(1-methylpyrazol-4-yl)-1-[(3-methyl-1,2-thiazol-5-yl)imino]-8,9-dihydro-2H-pyrazino[1,2-a]azepin-3-yl]ethanamine.

What is the SMILES notation for N-methyl-2-[(1E)-6-(1-methylpyrazol-4-yl)-1-[(3-methyl-1,2-thiazol-5-yl)imino]-8,9-dihydro-2H-pyrazino[1,2-a]azepin-3-yl]ethanamine?

The canonical SMILES for N-methyl-2-[(1E)-6-(1-methylpyrazol-4-yl)-1-[(3-methyl-1,2-thiazol-5-yl)imino]-8,9-dihydro-2H-pyrazino[1,2-a]azepin-3-yl]ethanamine is CNCCC1=CN2C(=CCCC=C2c2cnn(C)c2)/C(=N\c2cc(C)ns2)N1.

What is the InChIKey of N-methyl-2-[(1E)-6-(1-methylpyrazol-4-yl)-1-[(3-methyl-1,2-thiazol-5-yl)imino]-8,9-dihydro-2H-pyrazino[1,2-a]azepin-3-yl]ethanamine?

The InChIKey is CBLSLMNLPRUWIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N7S/c1-14-10-19(28-25-14)24-20-18-7-5-4-6-17(15-11-22-26(3)12-15)27(18)13-16(23-20)8-9-21-2/h6-7,10-13,21H,4-5,8-9H2,1-3H3,(H,23,24).

What are the key properties of N-methyl-2-[(1E)-6-(1-methylpyrazol-4-yl)-1-[(3-methyl-1,2-thiazol-5-yl)imino]-8,9-dihydro-2H-pyrazino[1,2-a]azepin-3-yl]ethanamine?

N-methyl-2-[(1E)-6-(1-methylpyrazol-4-yl)-1-[(3-methyl-1,2-thiazol-5-yl)imino]-8,9-dihydro-2H-pyrazino[1,2-a]azepin-3-yl]ethanamine has a molecular weight of 395.54 g/mol, XLogP of 3.29, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-methyl-2-[(1E)-6-(1-methylpyrazol-4-yl)-1-[(3-methyl-1,2-thiazol-5-yl)imino]-8,9-dihydro-2H-pyrazino[1,2-a]azepin-3-yl]ethanamine is sourced from PubChem (CID 143460797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).