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

C20H21N5O2S — CID 44577922

IUPAC6,6-dimethyl-2-[6-(2-methyl-1H-imidazol-5-yl)-2,3-dihydro-1,4-benzoxazin-4-yl]-5,7-dihydro-[1,3]thiazolo[5,4-c]pyridin-4-one
SMILESCc1ncc(-c2ccc3c(c2)N(c2nc4c(s2)C(=O)NC(C)(C)C4)CCO3)[nH]1
InChIInChI=1S/C20H21N5O2S/c1-11-21-10-14(22-11)12-4-5-16-15(8-12)25(6-7-27-16)19-23-13-9-20(2,3)24-18(26)17(13)28-19/h4-5,8,10H,6-7,9H2,1-3H3,(H,21,22)(H,24,26)
InChIKeyKLKZGMKQDCBAEI-UHFFFAOYSA-N
MW395.49 g/mol
LogP3.44
Rot. Bonds2

About 6,6-dimethyl-2-[6-(2-methyl-1H-imidazol-5-yl)-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-(2-methyl-1H-imidazol-5-yl)-2,3-dihydro-1,4-benzoxazin-4-yl]-5,7-dihydro-[1,3]thiazolo[5,4-c]pyridin-4-one (PubChem CID 44577922) has the molecular formula C20H21N5O2S and a molecular weight of 395.49 g/mol. Its IUPAC name is 6,6-dimethyl-2-[6-(2-methyl-1H-imidazol-5-yl)-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-(2-methyl-1H-imidazol-5-yl)-2,3-dihydro-1,4-benzoxazin-4-yl]-5,7-dihydro-[1,3]thiazolo[5,4-c]pyridin-4-one
PubChem CID44577922
Molecular FormulaC20H21N5O2S
Molecular Weight395.49 g/mol
Exact Mass395.14
IUPAC Name6,6-dimethyl-2-[6-(2-methyl-1H-imidazol-5-yl)-2,3-dihydro-1,4-benzoxazin-4-yl]-5,7-dihydro-[1,3]thiazolo[5,4-c]pyridin-4-one
SMILESCc1ncc(-c2ccc3c(c2)N(c2nc4c(s2)C(=O)NC(C)(C)C4)CCO3)[nH]1
InChIInChI=1S/C20H21N5O2S/c1-11-21-10-14(22-11)12-4-5-16-15(8-12)25(6-7-27-16)19-23-13-9-20(2,3)24-18(26)17(13)28-19/h4-5,8,10H,6-7,9H2,1-3H3,(H,21,22)(H,24,26)
InChIKeyKLKZGMKQDCBAEI-UHFFFAOYSA-N
XLogP3.44
TPSA83.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.49
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 6,6-dimethyl-2-[6-(2-methyl-1H-imidazol-5-yl)-2,3-dihydro-1,4-benzoxazin-4-yl]-5,7-dihydro-[1,3]thiazolo[5,4-c]pyridin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6,6-dimethyl-2-[6-(2-methyl-1H-imidazol-5-yl)-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-(2-methyl-1H-imidazol-5-yl)-2,3-dihydro-1,4-benzoxazin-4-yl]-5,7-dihydro-[1,3]thiazolo[5,4-c]pyridin-4-one (CID 44577922) is 6,6-dimethyl-2-[6-(2-methyl-1H-imidazol-5-yl)-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-(2-methyl-1H-imidazol-5-yl)-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-(2-methyl-1H-imidazol-5-yl)-2,3-dihydro-1,4-benzoxazin-4-yl]-5,7-dihydro-[1,3]thiazolo[5,4-c]pyridin-4-one is Cc1ncc(-c2ccc3c(c2)N(c2nc4c(s2)C(=O)NC(C)(C)C4)CCO3)[nH]1.
What is the InChIKey of 6,6-dimethyl-2-[6-(2-methyl-1H-imidazol-5-yl)-2,3-dihydro-1,4-benzoxazin-4-yl]-5,7-dihydro-[1,3]thiazolo[5,4-c]pyridin-4-one?
The InChIKey is KLKZGMKQDCBAEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O2S/c1-11-21-10-14(22-11)12-4-5-16-15(8-12)25(6-7-27-16)19-23-13-9-20(2,3)24-18(26)17(13)28-19/h4-5,8,10H,6-7,9H2,1-3H3,(H,21,22)(H,24,26).
What are the key properties of 6,6-dimethyl-2-[6-(2-methyl-1H-imidazol-5-yl)-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-(2-methyl-1H-imidazol-5-yl)-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 395.49 g/mol, XLogP of 3.44, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6-dimethyl-2-[6-(2-methyl-1H-imidazol-5-yl)-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 44577922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).