5-(1,3-benzothiazol-2-yl)-6-[2-(1H-imidazol-2-yl)ethylamino]-2-morpholin-4-yl-1,3-diazinan-4-one

C₂₀H₂₅N₇O₂S — CID 134612324

About 5-(1,3-benzothiazol-2-yl)-6-[2-(1H-imidazol-2-yl)ethylamino]-2-morpholin-4-yl-1,3-diazinan-4-one

5-(1,3-benzothiazol-2-yl)-6-[2-(1H-imidazol-2-yl)ethylamino]-2-morpholin-4-yl-1,3-diazinan-4-one (PubChem CID 134612324) has the molecular formula C₂₀H₂₅N₇O₂S and a molecular weight of 427.53 g/mol. Its IUPAC name is 5-(1,3-benzothiazol-2-yl)-6-[2-(1H-imidazol-2-yl)ethylamino]-2-morpholin-4-yl-1,3-diazinan-4-one.

Molecular Properties

• Compound Name: 5-(1,3-benzothiazol-2-yl)-6-[2-(1H-imidazol-2-yl)ethylamino]-2-morpholin-4-yl-1,3-diazinan-4-one
• PubChem CID: 134612324
• Molecular Formula: C₂₀H₂₅N₇O₂S
• Molecular Weight: 427.53 g/mol
• Exact Mass: 427.18
• IUPAC Name: 5-(1,3-benzothiazol-2-yl)-6-[2-(1H-imidazol-2-yl)ethylamino]-2-morpholin-4-yl-1,3-diazinan-4-one
• SMILES: O=C1NC(N2CCOCC2)NC(NCCc2ncc[nH]2)C1c1nc2ccccc2s1
• InChI: InChI=1S/C20H25N7O2S/c28-18-16(19-24-13-3-1-2-4-14(13)30-19)17(23-6-5-15-21-7-8-22-15)25-20(26-18)27-9-11-29-12-10-27/h1-4,7-8,16-17,20,23,25H,5-6,9-12H2,(H,21,22)(H,26,28)
• InChIKey: GNZQTFRJDNNRKF-UHFFFAOYSA-N
• XLogP: 0.60
• TPSA: 107.20 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	427.53
LogP ≤ 5	0.60
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-(1,3-benzothiazol-2-yl)-6-[2-(1H-imidazol-2-yl)ethylamino]-2-morpholin-4-yl-1,3-diazinan-4-one?

The IUPAC name of 5-(1,3-benzothiazol-2-yl)-6-[2-(1H-imidazol-2-yl)ethylamino]-2-morpholin-4-yl-1,3-diazinan-4-one (CID 134612324) is 5-(1,3-benzothiazol-2-yl)-6-[2-(1H-imidazol-2-yl)ethylamino]-2-morpholin-4-yl-1,3-diazinan-4-one.

What is the SMILES notation for 5-(1,3-benzothiazol-2-yl)-6-[2-(1H-imidazol-2-yl)ethylamino]-2-morpholin-4-yl-1,3-diazinan-4-one?

The canonical SMILES for 5-(1,3-benzothiazol-2-yl)-6-[2-(1H-imidazol-2-yl)ethylamino]-2-morpholin-4-yl-1,3-diazinan-4-one is O=C1NC(N2CCOCC2)NC(NCCc2ncc[nH]2)C1c1nc2ccccc2s1.

What is the InChIKey of 5-(1,3-benzothiazol-2-yl)-6-[2-(1H-imidazol-2-yl)ethylamino]-2-morpholin-4-yl-1,3-diazinan-4-one?

The InChIKey is GNZQTFRJDNNRKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N7O2S/c28-18-16(19-24-13-3-1-2-4-14(13)30-19)17(23-6-5-15-21-7-8-22-15)25-20(26-18)27-9-11-29-12-10-27/h1-4,7-8,16-17,20,23,25H,5-6,9-12H2,(H,21,22)(H,26,28).

What are the key properties of 5-(1,3-benzothiazol-2-yl)-6-[2-(1H-imidazol-2-yl)ethylamino]-2-morpholin-4-yl-1,3-diazinan-4-one?

5-(1,3-benzothiazol-2-yl)-6-[2-(1H-imidazol-2-yl)ethylamino]-2-morpholin-4-yl-1,3-diazinan-4-one has a molecular weight of 427.53 g/mol, XLogP of 0.60, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(1,3-benzothiazol-2-yl)-6-[2-(1H-imidazol-2-yl)ethylamino]-2-morpholin-4-yl-1,3-diazinan-4-one is sourced from PubChem (CID 134612324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 134612324 — identifiers, structure, computed properties (public domain)

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