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

C26H25N5O2S — CID 44580722

IUPAC2-[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
SMILESCC1(C)Cc2nc(N3CCOc4ccc(-c5cnn(Cc6ccccc6)c5)cc43)sc2C(=O)N1
InChIInChI=1S/C26H25N5O2S/c1-26(2)13-20-23(24(32)29-26)34-25(28-20)31-10-11-33-22-9-8-18(12-21(22)31)19-14-27-30(16-19)15-17-6-4-3-5-7-17/h3-9,12,14,16H,10-11,13,15H2,1-2H3,(H,29,32)
InChIKeyFYSONCGCYHZETE-UHFFFAOYSA-N
MW471.59 g/mol
LogP4.65
Rot. Bonds4

About 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

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 (PubChem CID 44580722) has the molecular formula C26H25N5O2S and a molecular weight of 471.59 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID44580722
Molecular FormulaC26H25N5O2S
Molecular Weight471.59 g/mol
Exact Mass471.17
IUPAC Name2-[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
SMILESCC1(C)Cc2nc(N3CCOc4ccc(-c5cnn(Cc6ccccc6)c5)cc43)sc2C(=O)N1
InChIInChI=1S/C26H25N5O2S/c1-26(2)13-20-23(24(32)29-26)34-25(28-20)31-10-11-33-22-9-8-18(12-21(22)31)19-14-27-30(16-19)15-17-6-4-3-5-7-17/h3-9,12,14,16H,10-11,13,15H2,1-2H3,(H,29,32)
InChIKeyFYSONCGCYHZETE-UHFFFAOYSA-N
XLogP4.65
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.59
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

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
6,6-dimethyl-2-(6-nitro-2,3-dihydro-1,4-benzoxazin-4-yl)-5,7-dihydro-[1,3]thiazolo[5,4-c]pyridin-4-one
CID 58441778
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-[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
2-(6-cyclopropyl-2,3-dihydro-1,4-benzoxazin-4-yl)-6,6-dimethyl-5,7-dihydro-[1,3]thiazolo[5,4-c]pyridin-4-one
CID 44577917
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
2-[4-[4-(6,6-dimethyl-4-oxo-5,7-dihydro-[1,3]thiazolo[5,4-c]pyridin-2-yl)-2,3-dihydro-1,4-benzoxazin-6-yl]-3,5-dimethylpyrazol-1-yl]acetamide
CID 67186570
6,6-dimethyl-2-[6-[6-(4-methylpiperazin-1-yl)pyridazin-3-yl]-2,3-dihydro-1,4-benzoxazin-4-yl]-5,7-dihydro-[1,3]thiazolo[5,4-c]pyridin-4-one
CID 44580274
2-[7-methoxy-6-[3-(piperidin-1-ylmethyl)phenyl]-2,3-dihydro-1,4-benzoxazin-4-yl]-6,6-dimethyl-5,7-dihydro-[1,3]thiazolo[5,4-c]pyridin-4-one
CID 67189214
6,6-dimethyl-2-[6-[(3-methylimidazol-4-yl)methylamino]-2,3-dihydro-1,4-benzoxazin-4-yl]-5,7-dihydro-[1,3]thiazolo[5,4-c]pyridin-4-one
CID 67189411
(1R,4S)-5-[4-[4-(6,6-dimethyl-4-oxo-5,7-dihydro-[1,3]thiazolo[5,4-c]pyridin-2-yl)-2,3-dihydro-1,4-benzoxazin-6-yl]benzoyl]-2-oxa-5-azabicyclo[2.2.1]heptan-3-one
CID 58491845

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1(C)Cc2nc(N3CCOc4ccc(-c5cnn(Cc6ccccc6)c5)cc43)sc2C(=O)N1.
What is the InChIKey of 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?
The InChIKey is FYSONCGCYHZETE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N5O2S/c1-26(2)13-20-23(24(32)29-26)34-25(28-20)31-10-11-33-22-9-8-18(12-21(22)31)19-14-27-30(16-19)15-17-6-4-3-5-7-17/h3-9,12,14,16H,10-11,13,15H2,1-2H3,(H,29,32).
What are the key properties of 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?
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 has a molecular weight of 471.59 g/mol, XLogP of 4.65, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 44580722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).