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

C19H24N4O4S — CID 67185888

IUPAC2-[6-(2,3-dihydroxypropylamino)-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(NCC(O)CO)cc43)sc2C(=O)N1
InChIInChI=1S/C19H24N4O4S/c1-19(2)8-13-16(17(26)22-19)28-18(21-13)23-5-6-27-15-4-3-11(7-14(15)23)20-9-12(25)10-24/h3-4,7,12,20,24-25H,5-6,8-10H2,1-2H3,(H,22,26)
InChIKeyOBADMVFKRGGLCQ-UHFFFAOYSA-N
MW404.49 g/mol
LogP1.50
Rot. Bonds5

About 2-[6-(2,3-dihydroxypropylamino)-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-(2,3-dihydroxypropylamino)-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 67185888) has the molecular formula C19H24N4O4S and a molecular weight of 404.49 g/mol. Its IUPAC name is 2-[6-(2,3-dihydroxypropylamino)-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-(2,3-dihydroxypropylamino)-2,3-dihydro-1,4-benzoxazin-4-yl]-6,6-dimethyl-5,7-dihydro-[1,3]thiazolo[5,4-c]pyridin-4-one
PubChem CID67185888
Molecular FormulaC19H24N4O4S
Molecular Weight404.49 g/mol
Exact Mass404.15
IUPAC Name2-[6-(2,3-dihydroxypropylamino)-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(NCC(O)CO)cc43)sc2C(=O)N1
InChIInChI=1S/C19H24N4O4S/c1-19(2)8-13-16(17(26)22-19)28-18(21-13)23-5-6-27-15-4-3-11(7-14(15)23)20-9-12(25)10-24/h3-4,7,12,20,24-25H,5-6,8-10H2,1-2H3,(H,22,26)
InChIKeyOBADMVFKRGGLCQ-UHFFFAOYSA-N
XLogP1.50
TPSA106.95 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.49
LogP ≤ 51.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Analyze 2-[6-(2,3-dihydroxypropylamino)-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-[(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
2-[6-(4-fluoroanilino)-2,3-dihydro-1,4-benzoxazin-4-yl]-6,6-dimethyl-5,7-dihydro-[1,3]thiazolo[5,4-c]pyridin-4-one
CID 67184965
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-(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
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
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-[3,5-dimethyl-1-(3-methylbutyl)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 67188143
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-(4-pyridin-2-ylpiperazin-1-yl)-2,3-dihydro-1,4-benzoxazin-4-yl]-5,7-dihydro-[1,3]thiazolo[5,4-c]pyridin-4-one
CID 67187561
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-[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
2-[6-[3-(4-chlorophenyl)pyrrolidin-1-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 67187108

Frequently Asked Questions

What is the IUPAC name of 2-[6-(2,3-dihydroxypropylamino)-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-(2,3-dihydroxypropylamino)-2,3-dihydro-1,4-benzoxazin-4-yl]-6,6-dimethyl-5,7-dihydro-[1,3]thiazolo[5,4-c]pyridin-4-one (CID 67185888) is 2-[6-(2,3-dihydroxypropylamino)-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-(2,3-dihydroxypropylamino)-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-(2,3-dihydroxypropylamino)-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(NCC(O)CO)cc43)sc2C(=O)N1.
What is the InChIKey of 2-[6-(2,3-dihydroxypropylamino)-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 OBADMVFKRGGLCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4O4S/c1-19(2)8-13-16(17(26)22-19)28-18(21-13)23-5-6-27-15-4-3-11(7-14(15)23)20-9-12(25)10-24/h3-4,7,12,20,24-25H,5-6,8-10H2,1-2H3,(H,22,26).
What are the key properties of 2-[6-(2,3-dihydroxypropylamino)-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-(2,3-dihydroxypropylamino)-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 404.49 g/mol, XLogP of 1.50, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(2,3-dihydroxypropylamino)-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 67185888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).