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

C21H22N6O3S — CID 44580236

IUPAC2-[6-[(6-methoxypyridazin-3-yl)amino]-2,3-dihydro-1,4-benzoxazin-4-yl]-6,6-dimethyl-5,7-dihydro-[1,3]thiazolo[5,4-c]pyridin-4-one
SMILESCOc1ccc(Nc2ccc3c(c2)N(c2nc4c(s2)C(=O)NC(C)(C)C4)CCO3)nn1
InChIInChI=1S/C21H22N6O3S/c1-21(2)11-13-18(19(28)24-21)31-20(23-13)27-8-9-30-15-5-4-12(10-14(15)27)22-16-6-7-17(29-3)26-25-16/h4-7,10H,8-9,11H2,1-3H3,(H,22,25)(H,24,28)
InChIKeyKDCLKSQWABSKKF-UHFFFAOYSA-N
MW438.51 g/mol
LogP3.28
Rot. Bonds4

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

2-[6-[(6-methoxypyridazin-3-yl)amino]-2,3-dihydro-1,4-benzoxazin-4-yl]-6,6-dimethyl-5,7-dihydro-[1,3]thiazolo[5,4-c]pyridin-4-one (PubChem CID 44580236) has the molecular formula C21H22N6O3S and a molecular weight of 438.51 g/mol. Its IUPAC name is 2-[6-[(6-methoxypyridazin-3-yl)amino]-2,3-dihydro-1,4-benzoxazin-4-yl]-6,6-dimethyl-5,7-dihydro-[1,3]thiazolo[5,4-c]pyridin-4-one.

Molecular Properties

Compound Name2-[6-[(6-methoxypyridazin-3-yl)amino]-2,3-dihydro-1,4-benzoxazin-4-yl]-6,6-dimethyl-5,7-dihydro-[1,3]thiazolo[5,4-c]pyridin-4-one
PubChem CID44580236
Molecular FormulaC21H22N6O3S
Molecular Weight438.51 g/mol
Exact Mass438.15
IUPAC Name2-[6-[(6-methoxypyridazin-3-yl)amino]-2,3-dihydro-1,4-benzoxazin-4-yl]-6,6-dimethyl-5,7-dihydro-[1,3]thiazolo[5,4-c]pyridin-4-one
SMILESCOc1ccc(Nc2ccc3c(c2)N(c2nc4c(s2)C(=O)NC(C)(C)C4)CCO3)nn1
InChIInChI=1S/C21H22N6O3S/c1-21(2)11-13-18(19(28)24-21)31-20(23-13)27-8-9-30-15-5-4-12(10-14(15)27)22-16-6-7-17(29-3)26-25-16/h4-7,10H,8-9,11H2,1-3H3,(H,22,25)(H,24,28)
InChIKeyKDCLKSQWABSKKF-UHFFFAOYSA-N
XLogP3.28
TPSA101.50 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.51
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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

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Related Compounds

6,6-dimethyl-2-(6-(6-methylpyridazin-3-ylamino)-2H-benzo[b][1,4]oxazin-4(3H)-yl)-6,7-dihydrothiazolo[5,4-c]pyridin-4(5H)-one
CID 25032963
6,6-dimethyl-2-(6-(1-methyl-1H-pyrazol-4-yl)-2H-benzo[b][1,4]oxazin-4(3H)-yl)-6,7-dihydrothiazolo[5,4-c]pyridin-4(5H)-one
CID 25052783
6,6-dimethyl-2-(6-(6-methylpyridin-3-yl)-2,3-dihydrobenzo[b][1,4]oxazin-4-yl)-6,7-dihydrothiazolo[5,4-c]pyridin-4(5H)-one
CID 44577639
2-(2,3-dihydrobenzo[b][1,4]oxazin-4-yl)-6,6-dimethyl-6,7-dihydrothiazolo[5,4-c]pyridin-4(5H)-one
CID 44577850
2-(7-methoxy-2,3-dihydrobenzo[b][1,4]oxazin-4-yl)-6,6-dimethyl-6,7-dihydrothiazolo[5,4-c]pyridin-4(5H)-one
CID 44577952
6,6-dimethyl-2-(6-methyl-2,3-dihydrobenzo[b][1,4]oxazin-4-yl)-6,7-dihydrothiazolo[5,4-c]pyridin-4(5H)-one
CID 44577953
2-(6-(4,6-dimethylpyridazin-3-ylamino)-2H-benzo[b][1,4]oxazin-4(3H)-yl)-6,6-dimethyl-6,7-dihydrothiazolo[5,4-c]pyridin-4(5H)-one
CID 44580067
2-(6-(6-(dimethylamino)pyridazin-3-ylamino)-2H-benzo[b][1,4]oxazin-4(3H)-yl)-6,6-dimethyl-6,7-dihydrothiazolo[5,4-c]pyridin-4(5H)-one
CID 44580235
6,6-dimethyl-2-(6-(6-phenylpyridazin-3-ylamino)-2H-benzo[b][1,4]oxazin-4(3H)-yl)-6,7-dihydrothiazolo[5,4-c]pyridin-4(5H)-one
CID 44580237
2-(6-(6-(dimethylamino)pyridazin-3-yl)-2H-benzo[b][1,4]oxazin-4(3H)-yl)-6,6-dimethyl-6,7-dihydrothiazolo[5,4-c]pyridin-4(5H)-one
CID 44580275
2-(6-(6-methoxypyridazin-3-yl)-2H-benzo[b][1,4]oxazin-4(3H)-yl)-6,6-dimethyl-6,7-dihydrothiazolo[5,4-c]pyridin-4(5H)-one
CID 44580276
2-(6-(6-aminopyridazin-3-yl)-2H-benzo[b][1,4]oxazin-4(3H)-yl)-6,6-dimethyl-6,7-dihydrothiazolo[5,4-c]pyridin-4(5H)-one
CID 44580277

Frequently Asked Questions

What is the IUPAC name of 2-[6-[(6-methoxypyridazin-3-yl)amino]-2,3-dihydro-1,4-benzoxazin-4-yl]-6,6-dimethyl-5,7-dihydro-[1,3]thiazolo[5,4-c]pyridin-4-one?
The IUPAC name of 2-[6-[(6-methoxypyridazin-3-yl)amino]-2,3-dihydro-1,4-benzoxazin-4-yl]-6,6-dimethyl-5,7-dihydro-[1,3]thiazolo[5,4-c]pyridin-4-one (CID 44580236) is 2-[6-[(6-methoxypyridazin-3-yl)amino]-2,3-dihydro-1,4-benzoxazin-4-yl]-6,6-dimethyl-5,7-dihydro-[1,3]thiazolo[5,4-c]pyridin-4-one.
What is the SMILES notation for 2-[6-[(6-methoxypyridazin-3-yl)amino]-2,3-dihydro-1,4-benzoxazin-4-yl]-6,6-dimethyl-5,7-dihydro-[1,3]thiazolo[5,4-c]pyridin-4-one?
The canonical SMILES for 2-[6-[(6-methoxypyridazin-3-yl)amino]-2,3-dihydro-1,4-benzoxazin-4-yl]-6,6-dimethyl-5,7-dihydro-[1,3]thiazolo[5,4-c]pyridin-4-one is COc1ccc(Nc2ccc3c(c2)N(c2nc4c(s2)C(=O)NC(C)(C)C4)CCO3)nn1.
What is the InChIKey of 2-[6-[(6-methoxypyridazin-3-yl)amino]-2,3-dihydro-1,4-benzoxazin-4-yl]-6,6-dimethyl-5,7-dihydro-[1,3]thiazolo[5,4-c]pyridin-4-one?
The InChIKey is KDCLKSQWABSKKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N6O3S/c1-21(2)11-13-18(19(28)24-21)31-20(23-13)27-8-9-30-15-5-4-12(10-14(15)27)22-16-6-7-17(29-3)26-25-16/h4-7,10H,8-9,11H2,1-3H3,(H,22,25)(H,24,28).
What are the key properties of 2-[6-[(6-methoxypyridazin-3-yl)amino]-2,3-dihydro-1,4-benzoxazin-4-yl]-6,6-dimethyl-5,7-dihydro-[1,3]thiazolo[5,4-c]pyridin-4-one?
2-[6-[(6-methoxypyridazin-3-yl)amino]-2,3-dihydro-1,4-benzoxazin-4-yl]-6,6-dimethyl-5,7-dihydro-[1,3]thiazolo[5,4-c]pyridin-4-one has a molecular weight of 438.51 g/mol, XLogP of 3.28, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[(6-methoxypyridazin-3-yl)amino]-2,3-dihydro-1,4-benzoxazin-4-yl]-6,6-dimethyl-5,7-dihydro-[1,3]thiazolo[5,4-c]pyridin-4-one is sourced from PubChem (CID 44580236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).