4-[(2-methylphenyl)methyl]-7-[(4-methyl-1,3-thiazol-2-yl)amino]-5H-pyrido[2,3-f][1,4]oxazepin-3-one

C20H20N4O2S — CID 134809288

IUPAC4-[(2-methylphenyl)methyl]-7-[(4-methyl-1,3-thiazol-2-yl)amino]-5H-pyrido[2,3-f][1,4]oxazepin-3-one
SMILESCc1csc(Nc2ccc3c(n2)CN(Cc2ccccc2C)C(=O)CO3)n1
InChIInChI=1S/C20H20N4O2S/c1-13-5-3-4-6-15(13)9-24-10-16-17(26-11-19(24)25)7-8-18(22-16)23-20-21-14(2)12-27-20/h3-8,12H,9-11H2,1-2H3,(H,21,22,23)
InChIKeyXGDWFKQXQNJAOK-UHFFFAOYSA-N
MW380.47 g/mol
LogP3.82
Rot. Bonds4

About 4-[(2-methylphenyl)methyl]-7-[(4-methyl-1,3-thiazol-2-yl)amino]-5H-pyrido[2,3-f][1,4]oxazepin-3-one

4-[(2-methylphenyl)methyl]-7-[(4-methyl-1,3-thiazol-2-yl)amino]-5H-pyrido[2,3-f][1,4]oxazepin-3-one (PubChem CID 134809288) has the molecular formula C20H20N4O2S and a molecular weight of 380.47 g/mol. Its IUPAC name is 4-[(2-methylphenyl)methyl]-7-[(4-methyl-1,3-thiazol-2-yl)amino]-5H-pyrido[2,3-f][1,4]oxazepin-3-one.

Molecular Properties

Compound Name4-[(2-methylphenyl)methyl]-7-[(4-methyl-1,3-thiazol-2-yl)amino]-5H-pyrido[2,3-f][1,4]oxazepin-3-one
PubChem CID134809288
Molecular FormulaC20H20N4O2S
Molecular Weight380.47 g/mol
Exact Mass380.13
IUPAC Name4-[(2-methylphenyl)methyl]-7-[(4-methyl-1,3-thiazol-2-yl)amino]-5H-pyrido[2,3-f][1,4]oxazepin-3-one
SMILESCc1csc(Nc2ccc3c(n2)CN(Cc2ccccc2C)C(=O)CO3)n1
InChIInChI=1S/C20H20N4O2S/c1-13-5-3-4-6-15(13)9-24-10-16-17(26-11-19(24)25)7-8-18(22-16)23-20-21-14(2)12-27-20/h3-8,12H,9-11H2,1-2H3,(H,21,22,23)
InChIKeyXGDWFKQXQNJAOK-UHFFFAOYSA-N
XLogP3.82
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.47
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[(2-methylphenyl)methyl]-7-[(4-methyl-1,3-thiazol-2-yl)amino]-5H-pyrido[2,3-f][1,4]oxazepin-3-one?
The IUPAC name of 4-[(2-methylphenyl)methyl]-7-[(4-methyl-1,3-thiazol-2-yl)amino]-5H-pyrido[2,3-f][1,4]oxazepin-3-one (CID 134809288) is 4-[(2-methylphenyl)methyl]-7-[(4-methyl-1,3-thiazol-2-yl)amino]-5H-pyrido[2,3-f][1,4]oxazepin-3-one.
What is the SMILES notation for 4-[(2-methylphenyl)methyl]-7-[(4-methyl-1,3-thiazol-2-yl)amino]-5H-pyrido[2,3-f][1,4]oxazepin-3-one?
The canonical SMILES for 4-[(2-methylphenyl)methyl]-7-[(4-methyl-1,3-thiazol-2-yl)amino]-5H-pyrido[2,3-f][1,4]oxazepin-3-one is Cc1csc(Nc2ccc3c(n2)CN(Cc2ccccc2C)C(=O)CO3)n1.
What is the InChIKey of 4-[(2-methylphenyl)methyl]-7-[(4-methyl-1,3-thiazol-2-yl)amino]-5H-pyrido[2,3-f][1,4]oxazepin-3-one?
The InChIKey is XGDWFKQXQNJAOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O2S/c1-13-5-3-4-6-15(13)9-24-10-16-17(26-11-19(24)25)7-8-18(22-16)23-20-21-14(2)12-27-20/h3-8,12H,9-11H2,1-2H3,(H,21,22,23).
What are the key properties of 4-[(2-methylphenyl)methyl]-7-[(4-methyl-1,3-thiazol-2-yl)amino]-5H-pyrido[2,3-f][1,4]oxazepin-3-one?
4-[(2-methylphenyl)methyl]-7-[(4-methyl-1,3-thiazol-2-yl)amino]-5H-pyrido[2,3-f][1,4]oxazepin-3-one has a molecular weight of 380.47 g/mol, XLogP of 3.82, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-methylphenyl)methyl]-7-[(4-methyl-1,3-thiazol-2-yl)amino]-5H-pyrido[2,3-f][1,4]oxazepin-3-one is sourced from PubChem (CID 134809288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).