4-benzyl-6,9-dimethyl-8-(1,3-thiazol-2-yl)-2,3-dihydropyrido[2,3-g][1,4]benzoxazin-7-one

C23H21N3O2S — CID 143071026

IUPAC4-benzyl-6,9-dimethyl-8-(1,3-thiazol-2-yl)-2,3-dihydropyrido[2,3-g][1,4]benzoxazin-7-one
SMILESCc1c(-c2nccs2)c(=O)n(C)c2cc3c(cc12)OCCN3Cc1ccccc1
InChIInChI=1S/C23H21N3O2S/c1-15-17-12-20-19(26(9-10-28-20)14-16-6-4-3-5-7-16)13-18(17)25(2)23(27)21(15)22-24-8-11-29-22/h3-8,11-13H,9-10,14H2,1-2H3
InChIKeyCMXNEOJUAKBQNW-UHFFFAOYSA-N
MW403.51 g/mol
LogP4.37
Rot. Bonds3

About 4-benzyl-6,9-dimethyl-8-(1,3-thiazol-2-yl)-2,3-dihydropyrido[2,3-g][1,4]benzoxazin-7-one

4-benzyl-6,9-dimethyl-8-(1,3-thiazol-2-yl)-2,3-dihydropyrido[2,3-g][1,4]benzoxazin-7-one (PubChem CID 143071026) has the molecular formula C23H21N3O2S and a molecular weight of 403.51 g/mol. Its IUPAC name is 4-benzyl-6,9-dimethyl-8-(1,3-thiazol-2-yl)-2,3-dihydropyrido[2,3-g][1,4]benzoxazin-7-one.

Molecular Properties

Compound Name4-benzyl-6,9-dimethyl-8-(1,3-thiazol-2-yl)-2,3-dihydropyrido[2,3-g][1,4]benzoxazin-7-one
PubChem CID143071026
Molecular FormulaC23H21N3O2S
Molecular Weight403.51 g/mol
Exact Mass403.14
IUPAC Name4-benzyl-6,9-dimethyl-8-(1,3-thiazol-2-yl)-2,3-dihydropyrido[2,3-g][1,4]benzoxazin-7-one
SMILESCc1c(-c2nccs2)c(=O)n(C)c2cc3c(cc12)OCCN3Cc1ccccc1
InChIInChI=1S/C23H21N3O2S/c1-15-17-12-20-19(26(9-10-28-20)14-16-6-4-3-5-7-16)13-18(17)25(2)23(27)21(15)22-24-8-11-29-22/h3-8,11-13H,9-10,14H2,1-2H3
InChIKeyCMXNEOJUAKBQNW-UHFFFAOYSA-N
XLogP4.37
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.51
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-benzyl-6,9-dimethyl-8-(1,3-thiazol-2-yl)-2,3-dihydropyrido[2,3-g][1,4]benzoxazin-7-one?
The IUPAC name of 4-benzyl-6,9-dimethyl-8-(1,3-thiazol-2-yl)-2,3-dihydropyrido[2,3-g][1,4]benzoxazin-7-one (CID 143071026) is 4-benzyl-6,9-dimethyl-8-(1,3-thiazol-2-yl)-2,3-dihydropyrido[2,3-g][1,4]benzoxazin-7-one.
What is the SMILES notation for 4-benzyl-6,9-dimethyl-8-(1,3-thiazol-2-yl)-2,3-dihydropyrido[2,3-g][1,4]benzoxazin-7-one?
The canonical SMILES for 4-benzyl-6,9-dimethyl-8-(1,3-thiazol-2-yl)-2,3-dihydropyrido[2,3-g][1,4]benzoxazin-7-one is Cc1c(-c2nccs2)c(=O)n(C)c2cc3c(cc12)OCCN3Cc1ccccc1.
What is the InChIKey of 4-benzyl-6,9-dimethyl-8-(1,3-thiazol-2-yl)-2,3-dihydropyrido[2,3-g][1,4]benzoxazin-7-one?
The InChIKey is CMXNEOJUAKBQNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O2S/c1-15-17-12-20-19(26(9-10-28-20)14-16-6-4-3-5-7-16)13-18(17)25(2)23(27)21(15)22-24-8-11-29-22/h3-8,11-13H,9-10,14H2,1-2H3.
What are the key properties of 4-benzyl-6,9-dimethyl-8-(1,3-thiazol-2-yl)-2,3-dihydropyrido[2,3-g][1,4]benzoxazin-7-one?
4-benzyl-6,9-dimethyl-8-(1,3-thiazol-2-yl)-2,3-dihydropyrido[2,3-g][1,4]benzoxazin-7-one has a molecular weight of 403.51 g/mol, XLogP of 4.37, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-6,9-dimethyl-8-(1,3-thiazol-2-yl)-2,3-dihydropyrido[2,3-g][1,4]benzoxazin-7-one is sourced from PubChem (CID 143071026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).