2-[6-[1-(2-hydroxyethyl)pyrazol-4-yl]-2,3-dihydro-1,4-benzoxazin-4-yl]-5,5-dimethyl-4,6-dihydro-1,3-benzothiazol-7-one

C22H24N4O3S — CID 66648542

IUPAC2-[6-[1-(2-hydroxyethyl)pyrazol-4-yl]-2,3-dihydro-1,4-benzoxazin-4-yl]-5,5-dimethyl-4,6-dihydro-1,3-benzothiazol-7-one
SMILESCC1(C)CC(=O)c2sc(N3CCOc4ccc(-c5cnn(CCO)c5)cc43)nc2C1
InChIInChI=1S/C22H24N4O3S/c1-22(2)10-16-20(18(28)11-22)30-21(24-16)26-6-8-29-19-4-3-14(9-17(19)26)15-12-23-25(13-15)5-7-27/h3-4,9,12-13,27H,5-8,10-11H2,1-2H3
InChIKeyUYVFNPHYQYDFSH-UHFFFAOYSA-N
MW424.53 g/mol
LogP3.68
Rot. Bonds4

About 2-[6-[1-(2-hydroxyethyl)pyrazol-4-yl]-2,3-dihydro-1,4-benzoxazin-4-yl]-5,5-dimethyl-4,6-dihydro-1,3-benzothiazol-7-one

2-[6-[1-(2-hydroxyethyl)pyrazol-4-yl]-2,3-dihydro-1,4-benzoxazin-4-yl]-5,5-dimethyl-4,6-dihydro-1,3-benzothiazol-7-one (PubChem CID 66648542) has the molecular formula C22H24N4O3S and a molecular weight of 424.53 g/mol. Its IUPAC name is 2-[6-[1-(2-hydroxyethyl)pyrazol-4-yl]-2,3-dihydro-1,4-benzoxazin-4-yl]-5,5-dimethyl-4,6-dihydro-1,3-benzothiazol-7-one.

Molecular Properties

Compound Name2-[6-[1-(2-hydroxyethyl)pyrazol-4-yl]-2,3-dihydro-1,4-benzoxazin-4-yl]-5,5-dimethyl-4,6-dihydro-1,3-benzothiazol-7-one
PubChem CID66648542
Molecular FormulaC22H24N4O3S
Molecular Weight424.53 g/mol
Exact Mass424.16
IUPAC Name2-[6-[1-(2-hydroxyethyl)pyrazol-4-yl]-2,3-dihydro-1,4-benzoxazin-4-yl]-5,5-dimethyl-4,6-dihydro-1,3-benzothiazol-7-one
SMILESCC1(C)CC(=O)c2sc(N3CCOc4ccc(-c5cnn(CCO)c5)cc43)nc2C1
InChIInChI=1S/C22H24N4O3S/c1-22(2)10-16-20(18(28)11-22)30-21(24-16)26-6-8-29-19-4-3-14(9-17(19)26)15-12-23-25(13-15)5-7-27/h3-4,9,12-13,27H,5-8,10-11H2,1-2H3
InChIKeyUYVFNPHYQYDFSH-UHFFFAOYSA-N
XLogP3.68
TPSA80.48 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.53
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[6-[1-(2-hydroxyethyl)pyrazol-4-yl]-2,3-dihydro-1,4-benzoxazin-4-yl]-5,5-dimethyl-4,6-dihydro-1,3-benzothiazol-7-one with MolForge

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Related Compounds

2-[6-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-2,3-dihydro-1,4-benzoxazin-4-yl]-5,5-dimethyl-4,6-dihydro-1,3-benzothiazol-7-one
CID 66653436
2-(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-5,5-dimethyl-4,6-dihydro-1,3-benzothiazol-7-one
CID 24955799
5,5-dimethyl-2-[6-(1,3-thiazol-2-yl)-2,3-dihydro-1,4-benzoxazin-4-yl]-4,6-dihydro-1,3-benzothiazol-7-one
CID 66648603
2-[6-(1-benzylpyrazol-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 44580722
5,5-dimethyl-2-[7-(6-methyl-3-pyridinyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-4,6-dihydro-1,3-benzothiazol-7-one
CID 66648586
6,6-dimethyl-2-[6-[1-(8-methyl-7-methylidene-6-oxononyl)pyrazol-4-yl]-2,3-dihydro-1,4-benzoxazin-4-yl]-5,7-dihydro-[1,3]thiazolo[5,4-c]pyridin-4-one
CID 58441732
2-[6-[1-[(E)-7-cyclopropyl-5-oxohept-6-enyl]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 58441392
2-(6-anilino-2,3-dihydro-1,4-benzoxazin-4-yl)-5,5-dimethyl-4,6-dihydro-1,3-benzothiazol-7-one
CID 24956519
2-(6-imidazol-1-yl-2,3-dihydro-1,4-benzoxazin-4-yl)-5,5-dimethyl-4,6-dihydro-1,3-benzothiazol-7-one
CID 66648414
N-[2-(dimethylamino)ethyl]-4-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-benzoxazine-7-carboxamide
CID 66648268
6,6-dimethyl-2-[6-(1H-pyrazol-4-yl)-2,3-dihydro-1,4-benzoxazin-4-yl]-5,7-dihydro-[1,3]thiazolo[5,4-c]pyridin-4-one
CID 44593631
2-[6-[6-(2-hydroxyethylamino)pyridazin-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 24855856

Frequently Asked Questions

What is the IUPAC name of 2-[6-[1-(2-hydroxyethyl)pyrazol-4-yl]-2,3-dihydro-1,4-benzoxazin-4-yl]-5,5-dimethyl-4,6-dihydro-1,3-benzothiazol-7-one?
The IUPAC name of 2-[6-[1-(2-hydroxyethyl)pyrazol-4-yl]-2,3-dihydro-1,4-benzoxazin-4-yl]-5,5-dimethyl-4,6-dihydro-1,3-benzothiazol-7-one (CID 66648542) is 2-[6-[1-(2-hydroxyethyl)pyrazol-4-yl]-2,3-dihydro-1,4-benzoxazin-4-yl]-5,5-dimethyl-4,6-dihydro-1,3-benzothiazol-7-one.
What is the SMILES notation for 2-[6-[1-(2-hydroxyethyl)pyrazol-4-yl]-2,3-dihydro-1,4-benzoxazin-4-yl]-5,5-dimethyl-4,6-dihydro-1,3-benzothiazol-7-one?
The canonical SMILES for 2-[6-[1-(2-hydroxyethyl)pyrazol-4-yl]-2,3-dihydro-1,4-benzoxazin-4-yl]-5,5-dimethyl-4,6-dihydro-1,3-benzothiazol-7-one is CC1(C)CC(=O)c2sc(N3CCOc4ccc(-c5cnn(CCO)c5)cc43)nc2C1.
What is the InChIKey of 2-[6-[1-(2-hydroxyethyl)pyrazol-4-yl]-2,3-dihydro-1,4-benzoxazin-4-yl]-5,5-dimethyl-4,6-dihydro-1,3-benzothiazol-7-one?
The InChIKey is UYVFNPHYQYDFSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O3S/c1-22(2)10-16-20(18(28)11-22)30-21(24-16)26-6-8-29-19-4-3-14(9-17(19)26)15-12-23-25(13-15)5-7-27/h3-4,9,12-13,27H,5-8,10-11H2,1-2H3.
What are the key properties of 2-[6-[1-(2-hydroxyethyl)pyrazol-4-yl]-2,3-dihydro-1,4-benzoxazin-4-yl]-5,5-dimethyl-4,6-dihydro-1,3-benzothiazol-7-one?
2-[6-[1-(2-hydroxyethyl)pyrazol-4-yl]-2,3-dihydro-1,4-benzoxazin-4-yl]-5,5-dimethyl-4,6-dihydro-1,3-benzothiazol-7-one has a molecular weight of 424.53 g/mol, XLogP of 3.68, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[1-(2-hydroxyethyl)pyrazol-4-yl]-2,3-dihydro-1,4-benzoxazin-4-yl]-5,5-dimethyl-4,6-dihydro-1,3-benzothiazol-7-one is sourced from PubChem (CID 66648542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).