6,6-dimethyl-2-[6-[(6-methylpyridazin-3-yl)amino]-2,3-dihydro-1,4-benzoxazin-4-yl]-5,7-dihydro-[1,3]thiazolo[5,4-c]pyridin-4-one

C21H22N6O2S — CID 25032963

IUPAC6,6-dimethyl-2-[6-[(6-methylpyridazin-3-yl)amino]-2,3-dihydro-1,4-benzoxazin-4-yl]-5,7-dihydro-[1,3]thiazolo[5,4-c]pyridin-4-one
SMILESCc1ccc(Nc2ccc3c(c2)N(c2nc4c(s2)C(=O)NC(C)(C)C4)CCO3)nn1
InChIInChI=1S/C21H22N6O2S/c1-12-4-7-17(26-25-12)22-13-5-6-16-15(10-13)27(8-9-29-16)20-23-14-11-21(2,3)24-19(28)18(14)30-20/h4-7,10H,8-9,11H2,1-3H3,(H,22,26)(H,24,28)
InChIKeyYTFVFLULFAFNTO-UHFFFAOYSA-N
MW422.51 g/mol
LogP3.58
Rot. Bonds3

About 6,6-dimethyl-2-[6-[(6-methylpyridazin-3-yl)amino]-2,3-dihydro-1,4-benzoxazin-4-yl]-5,7-dihydro-[1,3]thiazolo[5,4-c]pyridin-4-one

6,6-dimethyl-2-[6-[(6-methylpyridazin-3-yl)amino]-2,3-dihydro-1,4-benzoxazin-4-yl]-5,7-dihydro-[1,3]thiazolo[5,4-c]pyridin-4-one (PubChem CID 25032963) has the molecular formula C21H22N6O2S and a molecular weight of 422.51 g/mol. Its IUPAC name is 6,6-dimethyl-2-[6-[(6-methylpyridazin-3-yl)amino]-2,3-dihydro-1,4-benzoxazin-4-yl]-5,7-dihydro-[1,3]thiazolo[5,4-c]pyridin-4-one.

Molecular Properties

Compound Name6,6-dimethyl-2-[6-[(6-methylpyridazin-3-yl)amino]-2,3-dihydro-1,4-benzoxazin-4-yl]-5,7-dihydro-[1,3]thiazolo[5,4-c]pyridin-4-one
PubChem CID25032963
Molecular FormulaC21H22N6O2S
Molecular Weight422.51 g/mol
Exact Mass422.15
IUPAC Name6,6-dimethyl-2-[6-[(6-methylpyridazin-3-yl)amino]-2,3-dihydro-1,4-benzoxazin-4-yl]-5,7-dihydro-[1,3]thiazolo[5,4-c]pyridin-4-one
SMILESCc1ccc(Nc2ccc3c(c2)N(c2nc4c(s2)C(=O)NC(C)(C)C4)CCO3)nn1
InChIInChI=1S/C21H22N6O2S/c1-12-4-7-17(26-25-12)22-13-5-6-16-15(10-13)27(8-9-29-16)20-23-14-11-21(2,3)24-19(28)18(14)30-20/h4-7,10H,8-9,11H2,1-3H3,(H,22,26)(H,24,28)
InChIKeyYTFVFLULFAFNTO-UHFFFAOYSA-N
XLogP3.58
TPSA92.27 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.51
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 6,6-dimethyl-2-[6-[(6-methylpyridazin-3-yl)amino]-2,3-dihydro-1,4-benzoxazin-4-yl]-5,7-dihydro-[1,3]thiazolo[5,4-c]pyridin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6,6-dimethyl-2-[6-[(6-methylpyridazin-3-yl)amino]-2,3-dihydro-1,4-benzoxazin-4-yl]-5,7-dihydro-[1,3]thiazolo[5,4-c]pyridin-4-one?
The IUPAC name of 6,6-dimethyl-2-[6-[(6-methylpyridazin-3-yl)amino]-2,3-dihydro-1,4-benzoxazin-4-yl]-5,7-dihydro-[1,3]thiazolo[5,4-c]pyridin-4-one (CID 25032963) is 6,6-dimethyl-2-[6-[(6-methylpyridazin-3-yl)amino]-2,3-dihydro-1,4-benzoxazin-4-yl]-5,7-dihydro-[1,3]thiazolo[5,4-c]pyridin-4-one.
What is the SMILES notation for 6,6-dimethyl-2-[6-[(6-methylpyridazin-3-yl)amino]-2,3-dihydro-1,4-benzoxazin-4-yl]-5,7-dihydro-[1,3]thiazolo[5,4-c]pyridin-4-one?
The canonical SMILES for 6,6-dimethyl-2-[6-[(6-methylpyridazin-3-yl)amino]-2,3-dihydro-1,4-benzoxazin-4-yl]-5,7-dihydro-[1,3]thiazolo[5,4-c]pyridin-4-one is Cc1ccc(Nc2ccc3c(c2)N(c2nc4c(s2)C(=O)NC(C)(C)C4)CCO3)nn1.
What is the InChIKey of 6,6-dimethyl-2-[6-[(6-methylpyridazin-3-yl)amino]-2,3-dihydro-1,4-benzoxazin-4-yl]-5,7-dihydro-[1,3]thiazolo[5,4-c]pyridin-4-one?
The InChIKey is YTFVFLULFAFNTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N6O2S/c1-12-4-7-17(26-25-12)22-13-5-6-16-15(10-13)27(8-9-29-16)20-23-14-11-21(2,3)24-19(28)18(14)30-20/h4-7,10H,8-9,11H2,1-3H3,(H,22,26)(H,24,28).
What are the key properties of 6,6-dimethyl-2-[6-[(6-methylpyridazin-3-yl)amino]-2,3-dihydro-1,4-benzoxazin-4-yl]-5,7-dihydro-[1,3]thiazolo[5,4-c]pyridin-4-one?
6,6-dimethyl-2-[6-[(6-methylpyridazin-3-yl)amino]-2,3-dihydro-1,4-benzoxazin-4-yl]-5,7-dihydro-[1,3]thiazolo[5,4-c]pyridin-4-one has a molecular weight of 422.51 g/mol, XLogP of 3.58, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6-dimethyl-2-[6-[(6-methylpyridazin-3-yl)amino]-2,3-dihydro-1,4-benzoxazin-4-yl]-5,7-dihydro-[1,3]thiazolo[5,4-c]pyridin-4-one is sourced from PubChem (CID 25032963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).