6-[2-[[3-(4-methylphenyl)-1-phenylpyrazol-5-yl]amino]-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one

C27H21N5O2S — CID 22333269

IUPAC6-[2-[[3-(4-methylphenyl)-1-phenylpyrazol-5-yl]amino]-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
SMILESCc1ccc(-c2cc(Nc3nc(-c4ccc5c(c4)NC(=O)CO5)cs3)n(-c3ccccc3)n2)cc1
InChIInChI=1S/C27H21N5O2S/c1-17-7-9-18(10-8-17)21-14-25(32(31-21)20-5-3-2-4-6-20)30-27-29-23(16-35-27)19-11-12-24-22(13-19)28-26(33)15-34-24/h2-14,16H,15H2,1H3,(H,28,33)(H,29,30)
InChIKeySXTRZLQFXNFULJ-UHFFFAOYSA-N
MW479.57 g/mol
LogP6.05
Rot. Bonds5

About 6-[2-[[3-(4-methylphenyl)-1-phenylpyrazol-5-yl]amino]-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one

6-[2-[[3-(4-methylphenyl)-1-phenylpyrazol-5-yl]amino]-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one (PubChem CID 22333269) has the molecular formula C27H21N5O2S and a molecular weight of 479.57 g/mol. Its IUPAC name is 6-[2-[[3-(4-methylphenyl)-1-phenylpyrazol-5-yl]amino]-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[2-[[3-(4-methylphenyl)-1-phenylpyrazol-5-yl]amino]-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
PubChem CID22333269
Molecular FormulaC27H21N5O2S
Molecular Weight479.57 g/mol
Exact Mass479.14
IUPAC Name6-[2-[[3-(4-methylphenyl)-1-phenylpyrazol-5-yl]amino]-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
SMILESCc1ccc(-c2cc(Nc3nc(-c4ccc5c(c4)NC(=O)CO5)cs3)n(-c3ccccc3)n2)cc1
InChIInChI=1S/C27H21N5O2S/c1-17-7-9-18(10-8-17)21-14-25(32(31-21)20-5-3-2-4-6-20)30-27-29-23(16-35-27)19-11-12-24-22(13-19)28-26(33)15-34-24/h2-14,16H,15H2,1H3,(H,28,33)(H,29,30)
InChIKeySXTRZLQFXNFULJ-UHFFFAOYSA-N
XLogP6.05
TPSA81.07 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.57
LogP ≤ 56.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 6-[2-[[3-(4-methylphenyl)-1-phenylpyrazol-5-yl]amino]-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-[2-[[3-(4-methylphenyl)-1-phenylpyrazol-5-yl]amino]-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-[2-[[3-(4-methylphenyl)-1-phenylpyrazol-5-yl]amino]-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one (CID 22333269) is 6-[2-[[3-(4-methylphenyl)-1-phenylpyrazol-5-yl]amino]-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[2-[[3-(4-methylphenyl)-1-phenylpyrazol-5-yl]amino]-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[2-[[3-(4-methylphenyl)-1-phenylpyrazol-5-yl]amino]-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one is Cc1ccc(-c2cc(Nc3nc(-c4ccc5c(c4)NC(=O)CO5)cs3)n(-c3ccccc3)n2)cc1.
What is the InChIKey of 6-[2-[[3-(4-methylphenyl)-1-phenylpyrazol-5-yl]amino]-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one?
The InChIKey is SXTRZLQFXNFULJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21N5O2S/c1-17-7-9-18(10-8-17)21-14-25(32(31-21)20-5-3-2-4-6-20)30-27-29-23(16-35-27)19-11-12-24-22(13-19)28-26(33)15-34-24/h2-14,16H,15H2,1H3,(H,28,33)(H,29,30).
What are the key properties of 6-[2-[[3-(4-methylphenyl)-1-phenylpyrazol-5-yl]amino]-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one?
6-[2-[[3-(4-methylphenyl)-1-phenylpyrazol-5-yl]amino]-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one has a molecular weight of 479.57 g/mol, XLogP of 6.05, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[[3-(4-methylphenyl)-1-phenylpyrazol-5-yl]amino]-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 22333269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).