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

C16H17N3O2S — CID 44577850

IUPAC2-(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(N3CCOc4ccccc43)sc2C(=O)N1
InChIInChI=1S/C16H17N3O2S/c1-16(2)9-10-13(14(20)18-16)22-15(17-10)19-7-8-21-12-6-4-3-5-11(12)19/h3-6H,7-9H2,1-2H3,(H,18,20)
InChIKeySZTVXAQXPXQNER-UHFFFAOYSA-N
MW315.40 g/mol
LogP2.74
Rot. Bonds1

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

2-(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 44577850) has the molecular formula C16H17N3O2S and a molecular weight of 315.40 g/mol. Its IUPAC name is 2-(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-(2,3-dihydro-1,4-benzoxazin-4-yl)-6,6-dimethyl-5,7-dihydro-[1,3]thiazolo[5,4-c]pyridin-4-one
PubChem CID44577850
Molecular FormulaC16H17N3O2S
Molecular Weight315.40 g/mol
Exact Mass315.10
IUPAC Name2-(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(N3CCOc4ccccc43)sc2C(=O)N1
InChIInChI=1S/C16H17N3O2S/c1-16(2)9-10-13(14(20)18-16)22-15(17-10)19-7-8-21-12-6-4-3-5-11(12)19/h3-6H,7-9H2,1-2H3,(H,18,20)
InChIKeySZTVXAQXPXQNER-UHFFFAOYSA-N
XLogP2.74
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.40
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(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-(2,3-dihydro-1,4-benzoxazin-4-yl)-6,6-dimethyl-5,7-dihydro-[1,3]thiazolo[5,4-c]pyridin-4-one (CID 44577850) is 2-(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-(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-(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(N3CCOc4ccccc43)sc2C(=O)N1.
What is the InChIKey of 2-(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 SZTVXAQXPXQNER-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O2S/c1-16(2)9-10-13(14(20)18-16)22-15(17-10)19-7-8-21-12-6-4-3-5-11(12)19/h3-6H,7-9H2,1-2H3,(H,18,20).
What are the key properties of 2-(2,3-dihydro-1,4-benzoxazin-4-yl)-6,6-dimethyl-5,7-dihydro-[1,3]thiazolo[5,4-c]pyridin-4-one?
2-(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 315.40 g/mol, XLogP of 2.74, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(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 44577850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).