5,5-dimethyl-2-[6-(1-methylpyrazol-4-yl)-2,3-dihydro-1,4-benzoxazin-4-yl]-4,6-dihydro-1,3-benzothiazol-7-one

C21H22N4O2S — CID 44577951

IUPAC5,5-dimethyl-2-[6-(1-methylpyrazol-4-yl)-2,3-dihydro-1,4-benzoxazin-4-yl]-4,6-dihydro-1,3-benzothiazol-7-one
SMILESCn1cc(-c2ccc3c(c2)N(c2nc4c(s2)C(=O)CC(C)(C)C4)CCO3)cn1
InChIInChI=1S/C21H22N4O2S/c1-21(2)9-15-19(17(26)10-21)28-20(23-15)25-6-7-27-18-5-4-13(8-16(18)25)14-11-22-24(3)12-14/h4-5,8,11-12H,6-7,9-10H2,1-3H3
InChIKeyDOXMXCDQRVNCQX-UHFFFAOYSA-N
MW394.50 g/mol
LogP4.23
Rot. Bonds2

About 5,5-dimethyl-2-[6-(1-methylpyrazol-4-yl)-2,3-dihydro-1,4-benzoxazin-4-yl]-4,6-dihydro-1,3-benzothiazol-7-one

5,5-dimethyl-2-[6-(1-methylpyrazol-4-yl)-2,3-dihydro-1,4-benzoxazin-4-yl]-4,6-dihydro-1,3-benzothiazol-7-one (PubChem CID 44577951) has the molecular formula C21H22N4O2S and a molecular weight of 394.50 g/mol. Its IUPAC name is 5,5-dimethyl-2-[6-(1-methylpyrazol-4-yl)-2,3-dihydro-1,4-benzoxazin-4-yl]-4,6-dihydro-1,3-benzothiazol-7-one.

Molecular Properties

Compound Name5,5-dimethyl-2-[6-(1-methylpyrazol-4-yl)-2,3-dihydro-1,4-benzoxazin-4-yl]-4,6-dihydro-1,3-benzothiazol-7-one
PubChem CID44577951
Molecular FormulaC21H22N4O2S
Molecular Weight394.50 g/mol
Exact Mass394.15
IUPAC Name5,5-dimethyl-2-[6-(1-methylpyrazol-4-yl)-2,3-dihydro-1,4-benzoxazin-4-yl]-4,6-dihydro-1,3-benzothiazol-7-one
SMILESCn1cc(-c2ccc3c(c2)N(c2nc4c(s2)C(=O)CC(C)(C)C4)CCO3)cn1
InChIInChI=1S/C21H22N4O2S/c1-21(2)9-15-19(17(26)10-21)28-20(23-15)25-6-7-27-18-5-4-13(8-16(18)25)14-11-22-24(3)12-14/h4-5,8,11-12H,6-7,9-10H2,1-3H3
InChIKeyDOXMXCDQRVNCQX-UHFFFAOYSA-N
XLogP4.23
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.50
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5,5-dimethyl-2-[6-(1-methylpyrazol-4-yl)-2,3-dihydro-1,4-benzoxazin-4-yl]-4,6-dihydro-1,3-benzothiazol-7-one?
The IUPAC name of 5,5-dimethyl-2-[6-(1-methylpyrazol-4-yl)-2,3-dihydro-1,4-benzoxazin-4-yl]-4,6-dihydro-1,3-benzothiazol-7-one (CID 44577951) is 5,5-dimethyl-2-[6-(1-methylpyrazol-4-yl)-2,3-dihydro-1,4-benzoxazin-4-yl]-4,6-dihydro-1,3-benzothiazol-7-one.
What is the SMILES notation for 5,5-dimethyl-2-[6-(1-methylpyrazol-4-yl)-2,3-dihydro-1,4-benzoxazin-4-yl]-4,6-dihydro-1,3-benzothiazol-7-one?
The canonical SMILES for 5,5-dimethyl-2-[6-(1-methylpyrazol-4-yl)-2,3-dihydro-1,4-benzoxazin-4-yl]-4,6-dihydro-1,3-benzothiazol-7-one is Cn1cc(-c2ccc3c(c2)N(c2nc4c(s2)C(=O)CC(C)(C)C4)CCO3)cn1.
What is the InChIKey of 5,5-dimethyl-2-[6-(1-methylpyrazol-4-yl)-2,3-dihydro-1,4-benzoxazin-4-yl]-4,6-dihydro-1,3-benzothiazol-7-one?
The InChIKey is DOXMXCDQRVNCQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O2S/c1-21(2)9-15-19(17(26)10-21)28-20(23-15)25-6-7-27-18-5-4-13(8-16(18)25)14-11-22-24(3)12-14/h4-5,8,11-12H,6-7,9-10H2,1-3H3.
What are the key properties of 5,5-dimethyl-2-[6-(1-methylpyrazol-4-yl)-2,3-dihydro-1,4-benzoxazin-4-yl]-4,6-dihydro-1,3-benzothiazol-7-one?
5,5-dimethyl-2-[6-(1-methylpyrazol-4-yl)-2,3-dihydro-1,4-benzoxazin-4-yl]-4,6-dihydro-1,3-benzothiazol-7-one has a molecular weight of 394.50 g/mol, XLogP of 4.23, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyl-2-[6-(1-methylpyrazol-4-yl)-2,3-dihydro-1,4-benzoxazin-4-yl]-4,6-dihydro-1,3-benzothiazol-7-one is sourced from PubChem (CID 44577951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).