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

C23H27N5O3S — CID 24855887

IUPAC2-[6-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-2,3-dihydro-1,4-benzoxazin-4-yl]-6,6-dimethyl-5,7-dihydro-[1,3]thiazolo[5,4-c]pyridin-4-one
SMILESCC(C)(O)Cn1cc(-c2ccc3c(c2)N(c2nc4c(s2)C(=O)NC(C)(C)C4)CCO3)cn1
InChIInChI=1S/C23H27N5O3S/c1-22(2)10-16-19(20(29)26-22)32-21(25-16)28-7-8-31-18-6-5-14(9-17(18)28)15-11-24-27(12-15)13-23(3,4)30/h5-6,9,11-12,30H,7-8,10,13H2,1-4H3,(H,26,29)
InChIKeyUIHWUCKQDZWWKN-UHFFFAOYSA-N
MW453.57 g/mol
LogP3.37
Rot. Bonds4

About 2-[6-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-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-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-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 24855887) has the molecular formula C23H27N5O3S and a molecular weight of 453.57 g/mol. Its IUPAC name is 2-[6-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-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-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-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 CID24855887
Molecular FormulaC23H27N5O3S
Molecular Weight453.57 g/mol
Exact Mass453.18
IUPAC Name2-[6-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-2,3-dihydro-1,4-benzoxazin-4-yl]-6,6-dimethyl-5,7-dihydro-[1,3]thiazolo[5,4-c]pyridin-4-one
SMILESCC(C)(O)Cn1cc(-c2ccc3c(c2)N(c2nc4c(s2)C(=O)NC(C)(C)C4)CCO3)cn1
InChIInChI=1S/C23H27N5O3S/c1-22(2)10-16-19(20(29)26-22)32-21(25-16)28-7-8-31-18-6-5-14(9-17(18)28)15-11-24-27(12-15)13-23(3,4)30/h5-6,9,11-12,30H,7-8,10,13H2,1-4H3,(H,26,29)
InChIKeyUIHWUCKQDZWWKN-UHFFFAOYSA-N
XLogP3.37
TPSA92.51 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.57
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[6-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-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-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-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-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-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 24855887) is 2-[6-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-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-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-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-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-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 CC(C)(O)Cn1cc(-c2ccc3c(c2)N(c2nc4c(s2)C(=O)NC(C)(C)C4)CCO3)cn1.
What is the InChIKey of 2-[6-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-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 UIHWUCKQDZWWKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O3S/c1-22(2)10-16-19(20(29)26-22)32-21(25-16)28-7-8-31-18-6-5-14(9-17(18)28)15-11-24-27(12-15)13-23(3,4)30/h5-6,9,11-12,30H,7-8,10,13H2,1-4H3,(H,26,29).
What are the key properties of 2-[6-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-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-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-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 453.57 g/mol, XLogP of 3.37, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-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 24855887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).