6,6-dimethyl-2-[6-[(3-methylimidazol-4-yl)methylamino]-2,3-dihydro-1,4-benzoxazin-4-yl]-5,7-dihydro-[1,3]thiazolo[5,4-c]pyridin-4-one

C21H24N6O2S — CID 67189411

About 6,6-dimethyl-2-[6-[(3-methylimidazol-4-yl)methylamino]-2,3-dihydro-1,4-benzoxazin-4-yl]-5,7-dihydro-[1,3]thiazolo[5,4-c]pyridin-4-one

6,6-dimethyl-2-[6-[(3-methylimidazol-4-yl)methylamino]-2,3-dihydro-1,4-benzoxazin-4-yl]-5,7-dihydro-[1,3]thiazolo[5,4-c]pyridin-4-one (PubChem CID 67189411) has the molecular formula C21H24N6O2S and a molecular weight of 424.53 g/mol. Its IUPAC name is 6,6-dimethyl-2-[6-[(3-methylimidazol-4-yl)methylamino]-2,3-dihydro-1,4-benzoxazin-4-yl]-5,7-dihydro-[1,3]thiazolo[5,4-c]pyridin-4-one.

Molecular Properties

• Compound Name: 6,6-dimethyl-2-[6-[(3-methylimidazol-4-yl)methylamino]-2,3-dihydro-1,4-benzoxazin-4-yl]-5,7-dihydro-[1,3]thiazolo[5,4-c]pyridin-4-one
• PubChem CID: 67189411
• Molecular Formula: C21H24N6O2S
• Molecular Weight: 424.53 g/mol
• Exact Mass: 424.17
• IUPAC Name: 6,6-dimethyl-2-[6-[(3-methylimidazol-4-yl)methylamino]-2,3-dihydro-1,4-benzoxazin-4-yl]-5,7-dihydro-[1,3]thiazolo[5,4-c]pyridin-4-one
• SMILES: Cn1cncc1CNc1ccc2c(c1)N(c1nc3c(s1)C(=O)NC(C)(C)C3)CCO2
• InChI: InChI=1S/C21H24N6O2S/c1-21(2)9-15-18(19(28)25-21)30-20(24-15)27-6-7-29-17-5-4-13(8-16(17)27)23-11-14-10-22-12-26(14)3/h4-5,8,10,12,23H,6-7,9,11H2,1-3H3,(H,25,28)
• InChIKey: XEPVHMOQZKTQPY-UHFFFAOYSA-N
• XLogP: 3.08
• TPSA: 84.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	424.53
LogP ≤ 5	3.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6,6-dimethyl-2-[6-[(3-methylimidazol-4-yl)methylamino]-2,3-dihydro-1,4-benzoxazin-4-yl]-5,7-dihydro-[1,3]thiazolo[5,4-c]pyridin-4-one?

The IUPAC name of 6,6-dimethyl-2-[6-[(3-methylimidazol-4-yl)methylamino]-2,3-dihydro-1,4-benzoxazin-4-yl]-5,7-dihydro-[1,3]thiazolo[5,4-c]pyridin-4-one (CID 67189411) is 6,6-dimethyl-2-[6-[(3-methylimidazol-4-yl)methylamino]-2,3-dihydro-1,4-benzoxazin-4-yl]-5,7-dihydro-[1,3]thiazolo[5,4-c]pyridin-4-one.

What is the SMILES notation for 6,6-dimethyl-2-[6-[(3-methylimidazol-4-yl)methylamino]-2,3-dihydro-1,4-benzoxazin-4-yl]-5,7-dihydro-[1,3]thiazolo[5,4-c]pyridin-4-one?

The canonical SMILES for 6,6-dimethyl-2-[6-[(3-methylimidazol-4-yl)methylamino]-2,3-dihydro-1,4-benzoxazin-4-yl]-5,7-dihydro-[1,3]thiazolo[5,4-c]pyridin-4-one is Cn1cncc1CNc1ccc2c(c1)N(c1nc3c(s1)C(=O)NC(C)(C)C3)CCO2.

What is the InChIKey of 6,6-dimethyl-2-[6-[(3-methylimidazol-4-yl)methylamino]-2,3-dihydro-1,4-benzoxazin-4-yl]-5,7-dihydro-[1,3]thiazolo[5,4-c]pyridin-4-one?

The InChIKey is XEPVHMOQZKTQPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N6O2S/c1-21(2)9-15-18(19(28)25-21)30-20(24-15)27-6-7-29-17-5-4-13(8-16(17)27)23-11-14-10-22-12-26(14)3/h4-5,8,10,12,23H,6-7,9,11H2,1-3H3,(H,25,28).

What are the key properties of 6,6-dimethyl-2-[6-[(3-methylimidazol-4-yl)methylamino]-2,3-dihydro-1,4-benzoxazin-4-yl]-5,7-dihydro-[1,3]thiazolo[5,4-c]pyridin-4-one?

6,6-dimethyl-2-[6-[(3-methylimidazol-4-yl)methylamino]-2,3-dihydro-1,4-benzoxazin-4-yl]-5,7-dihydro-[1,3]thiazolo[5,4-c]pyridin-4-one has a molecular weight of 424.53 g/mol, XLogP of 3.08, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6,6-dimethyl-2-[6-[(3-methylimidazol-4-yl)methylamino]-2,3-dihydro-1,4-benzoxazin-4-yl]-5,7-dihydro-[1,3]thiazolo[5,4-c]pyridin-4-one is sourced from PubChem (CID 67189411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).