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

C22H21N3O2S — CID 44577916

IUPAC6,6-dimethyl-2-(6-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl)-5,7-dihydro-[1,3]thiazolo[5,4-c]pyridin-4-one
SMILESCC1(C)Cc2nc(N3CCOc4ccc(-c5ccccc5)cc43)sc2C(=O)N1
InChIInChI=1S/C22H21N3O2S/c1-22(2)13-16-19(20(26)24-22)28-21(23-16)25-10-11-27-18-9-8-15(12-17(18)25)14-6-4-3-5-7-14/h3-9,12H,10-11,13H2,1-2H3,(H,24,26)
InChIKeyHAHKSSZYVFJWCG-UHFFFAOYSA-N
MW391.50 g/mol
LogP4.41
Rot. Bonds2

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

6,6-dimethyl-2-(6-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl)-5,7-dihydro-[1,3]thiazolo[5,4-c]pyridin-4-one (PubChem CID 44577916) has the molecular formula C22H21N3O2S and a molecular weight of 391.50 g/mol. Its IUPAC name is 6,6-dimethyl-2-(6-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl)-5,7-dihydro-[1,3]thiazolo[5,4-c]pyridin-4-one.

Molecular Properties

Compound Name6,6-dimethyl-2-(6-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl)-5,7-dihydro-[1,3]thiazolo[5,4-c]pyridin-4-one
PubChem CID44577916
Molecular FormulaC22H21N3O2S
Molecular Weight391.50 g/mol
Exact Mass391.14
IUPAC Name6,6-dimethyl-2-(6-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl)-5,7-dihydro-[1,3]thiazolo[5,4-c]pyridin-4-one
SMILESCC1(C)Cc2nc(N3CCOc4ccc(-c5ccccc5)cc43)sc2C(=O)N1
InChIInChI=1S/C22H21N3O2S/c1-22(2)13-16-19(20(26)24-22)28-21(23-16)25-10-11-27-18-9-8-15(12-17(18)25)14-6-4-3-5-7-14/h3-9,12H,10-11,13H2,1-2H3,(H,24,26)
InChIKeyHAHKSSZYVFJWCG-UHFFFAOYSA-N
XLogP4.41
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.50
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6,6-dimethyl-2-(6-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl)-5,7-dihydro-[1,3]thiazolo[5,4-c]pyridin-4-one?
The IUPAC name of 6,6-dimethyl-2-(6-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl)-5,7-dihydro-[1,3]thiazolo[5,4-c]pyridin-4-one (CID 44577916) is 6,6-dimethyl-2-(6-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl)-5,7-dihydro-[1,3]thiazolo[5,4-c]pyridin-4-one.
What is the SMILES notation for 6,6-dimethyl-2-(6-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl)-5,7-dihydro-[1,3]thiazolo[5,4-c]pyridin-4-one?
The canonical SMILES for 6,6-dimethyl-2-(6-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl)-5,7-dihydro-[1,3]thiazolo[5,4-c]pyridin-4-one is CC1(C)Cc2nc(N3CCOc4ccc(-c5ccccc5)cc43)sc2C(=O)N1.
What is the InChIKey of 6,6-dimethyl-2-(6-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl)-5,7-dihydro-[1,3]thiazolo[5,4-c]pyridin-4-one?
The InChIKey is HAHKSSZYVFJWCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O2S/c1-22(2)13-16-19(20(26)24-22)28-21(23-16)25-10-11-27-18-9-8-15(12-17(18)25)14-6-4-3-5-7-14/h3-9,12H,10-11,13H2,1-2H3,(H,24,26).
What are the key properties of 6,6-dimethyl-2-(6-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl)-5,7-dihydro-[1,3]thiazolo[5,4-c]pyridin-4-one?
6,6-dimethyl-2-(6-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl)-5,7-dihydro-[1,3]thiazolo[5,4-c]pyridin-4-one has a molecular weight of 391.50 g/mol, XLogP of 4.41, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6-dimethyl-2-(6-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl)-5,7-dihydro-[1,3]thiazolo[5,4-c]pyridin-4-one is sourced from PubChem (CID 44577916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).