6-oxo-N-[4-(3-oxo-4H-1,4-benzoxazin-6-yl)-1,3-thiazol-2-yl]-1-phenyl-4,5-dihydropyridazine-3-carboxamide

C22H17N5O4S — CID 146021859

IUPAC6-oxo-N-[4-(3-oxo-4H-1,4-benzoxazin-6-yl)-1,3-thiazol-2-yl]-1-phenyl-4,5-dihydropyridazine-3-carboxamide
SMILESO=C1COc2ccc(-c3csc(NC(=O)C4=NN(c5ccccc5)C(=O)CC4)n3)cc2N1
InChIInChI=1S/C22H17N5O4S/c28-19-11-31-18-8-6-13(10-16(18)23-19)17-12-32-22(24-17)25-21(30)15-7-9-20(29)27(26-15)14-4-2-1-3-5-14/h1-6,8,10,12H,7,9,11H2,(H,23,28)(H,24,25,30)
InChIKeyFTTFPKWHFAOQBL-UHFFFAOYSA-N
MW447.48 g/mol
LogP3.26
Rot. Bonds4

About 6-oxo-N-[4-(3-oxo-4H-1,4-benzoxazin-6-yl)-1,3-thiazol-2-yl]-1-phenyl-4,5-dihydropyridazine-3-carboxamide

6-oxo-N-[4-(3-oxo-4H-1,4-benzoxazin-6-yl)-1,3-thiazol-2-yl]-1-phenyl-4,5-dihydropyridazine-3-carboxamide (PubChem CID 146021859) has the molecular formula C22H17N5O4S and a molecular weight of 447.48 g/mol. Its IUPAC name is 6-oxo-N-[4-(3-oxo-4H-1,4-benzoxazin-6-yl)-1,3-thiazol-2-yl]-1-phenyl-4,5-dihydropyridazine-3-carboxamide.

Molecular Properties

Compound Name6-oxo-N-[4-(3-oxo-4H-1,4-benzoxazin-6-yl)-1,3-thiazol-2-yl]-1-phenyl-4,5-dihydropyridazine-3-carboxamide
PubChem CID146021859
Molecular FormulaC22H17N5O4S
Molecular Weight447.48 g/mol
Exact Mass447.10
IUPAC Name6-oxo-N-[4-(3-oxo-4H-1,4-benzoxazin-6-yl)-1,3-thiazol-2-yl]-1-phenyl-4,5-dihydropyridazine-3-carboxamide
SMILESO=C1COc2ccc(-c3csc(NC(=O)C4=NN(c5ccccc5)C(=O)CC4)n3)cc2N1
InChIInChI=1S/C22H17N5O4S/c28-19-11-31-18-8-6-13(10-16(18)23-19)17-12-32-22(24-17)25-21(30)15-7-9-20(29)27(26-15)14-4-2-1-3-5-14/h1-6,8,10,12H,7,9,11H2,(H,23,28)(H,24,25,30)
InChIKeyFTTFPKWHFAOQBL-UHFFFAOYSA-N
XLogP3.26
TPSA112.99 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.48
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-oxo-N-[4-(3-oxo-4H-1,4-benzoxazin-6-yl)-1,3-thiazol-2-yl]-1-phenyl-4,5-dihydropyridazine-3-carboxamide?
The IUPAC name of 6-oxo-N-[4-(3-oxo-4H-1,4-benzoxazin-6-yl)-1,3-thiazol-2-yl]-1-phenyl-4,5-dihydropyridazine-3-carboxamide (CID 146021859) is 6-oxo-N-[4-(3-oxo-4H-1,4-benzoxazin-6-yl)-1,3-thiazol-2-yl]-1-phenyl-4,5-dihydropyridazine-3-carboxamide.
What is the SMILES notation for 6-oxo-N-[4-(3-oxo-4H-1,4-benzoxazin-6-yl)-1,3-thiazol-2-yl]-1-phenyl-4,5-dihydropyridazine-3-carboxamide?
The canonical SMILES for 6-oxo-N-[4-(3-oxo-4H-1,4-benzoxazin-6-yl)-1,3-thiazol-2-yl]-1-phenyl-4,5-dihydropyridazine-3-carboxamide is O=C1COc2ccc(-c3csc(NC(=O)C4=NN(c5ccccc5)C(=O)CC4)n3)cc2N1.
What is the InChIKey of 6-oxo-N-[4-(3-oxo-4H-1,4-benzoxazin-6-yl)-1,3-thiazol-2-yl]-1-phenyl-4,5-dihydropyridazine-3-carboxamide?
The InChIKey is FTTFPKWHFAOQBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N5O4S/c28-19-11-31-18-8-6-13(10-16(18)23-19)17-12-32-22(24-17)25-21(30)15-7-9-20(29)27(26-15)14-4-2-1-3-5-14/h1-6,8,10,12H,7,9,11H2,(H,23,28)(H,24,25,30).
What are the key properties of 6-oxo-N-[4-(3-oxo-4H-1,4-benzoxazin-6-yl)-1,3-thiazol-2-yl]-1-phenyl-4,5-dihydropyridazine-3-carboxamide?
6-oxo-N-[4-(3-oxo-4H-1,4-benzoxazin-6-yl)-1,3-thiazol-2-yl]-1-phenyl-4,5-dihydropyridazine-3-carboxamide has a molecular weight of 447.48 g/mol, XLogP of 3.26, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-oxo-N-[4-(3-oxo-4H-1,4-benzoxazin-6-yl)-1,3-thiazol-2-yl]-1-phenyl-4,5-dihydropyridazine-3-carboxamide is sourced from PubChem (CID 146021859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).