3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-8-ylmethyl 2-[2-(2-methoxyphenyl)-4-methyl-1,3-thiazol-5-yl]acetate

C₂₄H₂₃N₃O₄S — CID 159764789

About 3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-8-ylmethyl 2-[2-(2-methoxyphenyl)-4-methyl-1,3-thiazol-5-yl]acetate

3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-8-ylmethyl 2-[2-(2-methoxyphenyl)-4-methyl-1,3-thiazol-5-yl]acetate (PubChem CID 159764789) has the molecular formula C₂₄H₂₃N₃O₄S and a molecular weight of 449.53 g/mol. Its IUPAC name is 3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-8-ylmethyl 2-[2-(2-methoxyphenyl)-4-methyl-1,3-thiazol-5-yl]acetate.

Molecular Properties

• Compound Name: 3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-8-ylmethyl 2-[2-(2-methoxyphenyl)-4-methyl-1,3-thiazol-5-yl]acetate
• PubChem CID: 159764789
• Molecular Formula: C₂₄H₂₃N₃O₄S
• Molecular Weight: 449.53 g/mol
• Exact Mass: 449.14
• IUPAC Name: 3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-8-ylmethyl 2-[2-(2-methoxyphenyl)-4-methyl-1,3-thiazol-5-yl]acetate
• SMILES: COc1ccccc1-c1nc(C)c(CC(=O)OCc2ccc3c(c2)nc2n3CCOC2)s1
• InChI: InChI=1S/C24H23N3O4S/c1-15-21(32-24(25-15)17-5-3-4-6-20(17)29-2)12-23(28)31-13-16-7-8-19-18(11-16)26-22-14-30-10-9-27(19)22/h3-8,11H,9-10,12-14H2,1-2H3
• InChIKey: NFIYSJHGDSYAMG-UHFFFAOYSA-N
• XLogP: 4.29
• TPSA: 75.47 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	449.53
LogP ≤ 5	4.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-8-ylmethyl 2-[2-(2-methoxyphenyl)-4-methyl-1,3-thiazol-5-yl]acetate?

The IUPAC name of 3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-8-ylmethyl 2-[2-(2-methoxyphenyl)-4-methyl-1,3-thiazol-5-yl]acetate (CID 159764789) is 3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-8-ylmethyl 2-[2-(2-methoxyphenyl)-4-methyl-1,3-thiazol-5-yl]acetate.

What is the SMILES notation for 3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-8-ylmethyl 2-[2-(2-methoxyphenyl)-4-methyl-1,3-thiazol-5-yl]acetate?

The canonical SMILES for 3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-8-ylmethyl 2-[2-(2-methoxyphenyl)-4-methyl-1,3-thiazol-5-yl]acetate is COc1ccccc1-c1nc(C)c(CC(=O)OCc2ccc3c(c2)nc2n3CCOC2)s1.

What is the InChIKey of 3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-8-ylmethyl 2-[2-(2-methoxyphenyl)-4-methyl-1,3-thiazol-5-yl]acetate?

The InChIKey is NFIYSJHGDSYAMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3O4S/c1-15-21(32-24(25-15)17-5-3-4-6-20(17)29-2)12-23(28)31-13-16-7-8-19-18(11-16)26-22-14-30-10-9-27(19)22/h3-8,11H,9-10,12-14H2,1-2H3.

What are the key properties of 3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-8-ylmethyl 2-[2-(2-methoxyphenyl)-4-methyl-1,3-thiazol-5-yl]acetate?

3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-8-ylmethyl 2-[2-(2-methoxyphenyl)-4-methyl-1,3-thiazol-5-yl]acetate has a molecular weight of 449.53 g/mol, XLogP of 4.29, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-8-ylmethyl 2-[2-(2-methoxyphenyl)-4-methyl-1,3-thiazol-5-yl]acetate is sourced from PubChem (CID 159764789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 159764789 — identifiers, structure, computed properties (public domain)

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