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

C25H25N3O2S — CID 58722876

IUPAC4-benzyl-6,9-diethyl-8-(1,3-thiazol-2-yl)-2,3-dihydropyrido[2,3-g][1,4]benzoxazin-7-one
SMILESCCc1c(-c2nccs2)c(=O)n(CC)c2cc3c(cc12)OCCN3Cc1ccccc1
InChIInChI=1S/C25H25N3O2S/c1-3-18-19-14-22-21(27(11-12-30-22)16-17-8-6-5-7-9-17)15-20(19)28(4-2)25(29)23(18)24-26-10-13-31-24/h5-10,13-15H,3-4,11-12,16H2,1-2H3
InChIKeyYYJKKQQWWTYSLG-UHFFFAOYSA-N
MW431.56 g/mol
LogP5.11
Rot. Bonds5

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

4-benzyl-6,9-diethyl-8-(1,3-thiazol-2-yl)-2,3-dihydropyrido[2,3-g][1,4]benzoxazin-7-one (PubChem CID 58722876) has the molecular formula C25H25N3O2S and a molecular weight of 431.56 g/mol. Its IUPAC name is 4-benzyl-6,9-diethyl-8-(1,3-thiazol-2-yl)-2,3-dihydropyrido[2,3-g][1,4]benzoxazin-7-one.

Molecular Properties

Compound Name4-benzyl-6,9-diethyl-8-(1,3-thiazol-2-yl)-2,3-dihydropyrido[2,3-g][1,4]benzoxazin-7-one
PubChem CID58722876
Molecular FormulaC25H25N3O2S
Molecular Weight431.56 g/mol
Exact Mass431.17
IUPAC Name4-benzyl-6,9-diethyl-8-(1,3-thiazol-2-yl)-2,3-dihydropyrido[2,3-g][1,4]benzoxazin-7-one
SMILESCCc1c(-c2nccs2)c(=O)n(CC)c2cc3c(cc12)OCCN3Cc1ccccc1
InChIInChI=1S/C25H25N3O2S/c1-3-18-19-14-22-21(27(11-12-30-22)16-17-8-6-5-7-9-17)15-20(19)28(4-2)25(29)23(18)24-26-10-13-31-24/h5-10,13-15H,3-4,11-12,16H2,1-2H3
InChIKeyYYJKKQQWWTYSLG-UHFFFAOYSA-N
XLogP5.11
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.56
LogP ≤ 55.11
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-diethyl-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-diethyl-8-(1,3-thiazol-2-yl)-2,3-dihydropyrido[2,3-g][1,4]benzoxazin-7-one (CID 58722876) is 4-benzyl-6,9-diethyl-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-diethyl-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-diethyl-8-(1,3-thiazol-2-yl)-2,3-dihydropyrido[2,3-g][1,4]benzoxazin-7-one is CCc1c(-c2nccs2)c(=O)n(CC)c2cc3c(cc12)OCCN3Cc1ccccc1.
What is the InChIKey of 4-benzyl-6,9-diethyl-8-(1,3-thiazol-2-yl)-2,3-dihydropyrido[2,3-g][1,4]benzoxazin-7-one?
The InChIKey is YYJKKQQWWTYSLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O2S/c1-3-18-19-14-22-21(27(11-12-30-22)16-17-8-6-5-7-9-17)15-20(19)28(4-2)25(29)23(18)24-26-10-13-31-24/h5-10,13-15H,3-4,11-12,16H2,1-2H3.
What are the key properties of 4-benzyl-6,9-diethyl-8-(1,3-thiazol-2-yl)-2,3-dihydropyrido[2,3-g][1,4]benzoxazin-7-one?
4-benzyl-6,9-diethyl-8-(1,3-thiazol-2-yl)-2,3-dihydropyrido[2,3-g][1,4]benzoxazin-7-one has a molecular weight of 431.56 g/mol, XLogP of 5.11, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-6,9-diethyl-8-(1,3-thiazol-2-yl)-2,3-dihydropyrido[2,3-g][1,4]benzoxazin-7-one is sourced from PubChem (CID 58722876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).