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

C21H21N5O3S — CID 44580276

IUPAC2-[6-(6-methoxypyridazin-3-yl)-2,3-dihydro-1,4-benzoxazin-4-yl]-6,6-dimethyl-5,7-dihydro-[1,3]thiazolo[5,4-c]pyridin-4-one
SMILESCOc1ccc(-c2ccc3c(c2)N(c2nc4c(s2)C(=O)NC(C)(C)C4)CCO3)nn1
InChIInChI=1S/C21H21N5O3S/c1-21(2)11-14-18(19(27)23-21)30-20(22-14)26-8-9-29-16-6-4-12(10-15(16)26)13-5-7-17(28-3)25-24-13/h4-7,10H,8-9,11H2,1-3H3,(H,23,27)
InChIKeyIUIUQKJOSPLBLR-UHFFFAOYSA-N
MW423.50 g/mol
LogP3.20
Rot. Bonds3

About 2-[6-(6-methoxypyridazin-3-yl)-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)-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 44580276) has the molecular formula C21H21N5O3S and a molecular weight of 423.50 g/mol. Its IUPAC name is 2-[6-(6-methoxypyridazin-3-yl)-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)-2,3-dihydro-1,4-benzoxazin-4-yl]-6,6-dimethyl-5,7-dihydro-[1,3]thiazolo[5,4-c]pyridin-4-one
PubChem CID44580276
Molecular FormulaC21H21N5O3S
Molecular Weight423.50 g/mol
Exact Mass423.14
IUPAC Name2-[6-(6-methoxypyridazin-3-yl)-2,3-dihydro-1,4-benzoxazin-4-yl]-6,6-dimethyl-5,7-dihydro-[1,3]thiazolo[5,4-c]pyridin-4-one
SMILESCOc1ccc(-c2ccc3c(c2)N(c2nc4c(s2)C(=O)NC(C)(C)C4)CCO3)nn1
InChIInChI=1S/C21H21N5O3S/c1-21(2)11-14-18(19(27)23-21)30-20(22-14)26-8-9-29-16-6-4-12(10-15(16)26)13-5-7-17(28-3)25-24-13/h4-7,10H,8-9,11H2,1-3H3,(H,23,27)
InChIKeyIUIUQKJOSPLBLR-UHFFFAOYSA-N
XLogP3.20
TPSA89.47 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.50
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[6-(6-methoxypyridazin-3-yl)-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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Frequently Asked Questions

What is the IUPAC name of 2-[6-(6-methoxypyridazin-3-yl)-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)-2,3-dihydro-1,4-benzoxazin-4-yl]-6,6-dimethyl-5,7-dihydro-[1,3]thiazolo[5,4-c]pyridin-4-one (CID 44580276) is 2-[6-(6-methoxypyridazin-3-yl)-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)-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)-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(-c2ccc3c(c2)N(c2nc4c(s2)C(=O)NC(C)(C)C4)CCO3)nn1.
What is the InChIKey of 2-[6-(6-methoxypyridazin-3-yl)-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 IUIUQKJOSPLBLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O3S/c1-21(2)11-14-18(19(27)23-21)30-20(22-14)26-8-9-29-16-6-4-12(10-15(16)26)13-5-7-17(28-3)25-24-13/h4-7,10H,8-9,11H2,1-3H3,(H,23,27).
What are the key properties of 2-[6-(6-methoxypyridazin-3-yl)-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)-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 423.50 g/mol, XLogP of 3.20, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(6-methoxypyridazin-3-yl)-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 44580276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).