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

C24H28N4O3S — CID 66653436

IUPAC2-[6-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-2,3-dihydro-1,4-benzoxazin-4-yl]-5,5-dimethyl-4,6-dihydro-1,3-benzothiazol-7-one
SMILESCC(C)(O)Cn1cc(-c2ccc3c(c2)N(c2nc4c(s2)C(=O)CC(C)(C)C4)CCO3)cn1
InChIInChI=1S/C24H28N4O3S/c1-23(2)10-17-21(19(29)11-23)32-22(26-17)28-7-8-31-20-6-5-15(9-18(20)28)16-12-25-27(13-16)14-24(3,4)30/h5-6,9,12-13,30H,7-8,10-11,14H2,1-4H3
InChIKeyPZYFIGNBDCPQGR-UHFFFAOYSA-N
MW452.58 g/mol
LogP4.46
Rot. Bonds4

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

2-[6-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-2,3-dihydro-1,4-benzoxazin-4-yl]-5,5-dimethyl-4,6-dihydro-1,3-benzothiazol-7-one (PubChem CID 66653436) has the molecular formula C24H28N4O3S and a molecular weight of 452.58 g/mol. Its IUPAC name is 2-[6-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-2,3-dihydro-1,4-benzoxazin-4-yl]-5,5-dimethyl-4,6-dihydro-1,3-benzothiazol-7-one.

Molecular Properties

Compound Name2-[6-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-2,3-dihydro-1,4-benzoxazin-4-yl]-5,5-dimethyl-4,6-dihydro-1,3-benzothiazol-7-one
PubChem CID66653436
Molecular FormulaC24H28N4O3S
Molecular Weight452.58 g/mol
Exact Mass452.19
IUPAC Name2-[6-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-2,3-dihydro-1,4-benzoxazin-4-yl]-5,5-dimethyl-4,6-dihydro-1,3-benzothiazol-7-one
SMILESCC(C)(O)Cn1cc(-c2ccc3c(c2)N(c2nc4c(s2)C(=O)CC(C)(C)C4)CCO3)cn1
InChIInChI=1S/C24H28N4O3S/c1-23(2)10-17-21(19(29)11-23)32-22(26-17)28-7-8-31-20-6-5-15(9-18(20)28)16-12-25-27(13-16)14-24(3,4)30/h5-6,9,12-13,30H,7-8,10-11,14H2,1-4H3
InChIKeyPZYFIGNBDCPQGR-UHFFFAOYSA-N
XLogP4.46
TPSA80.48 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.58
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[6-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-2,3-dihydro-1,4-benzoxazin-4-yl]-5,5-dimethyl-4,6-dihydro-1,3-benzothiazol-7-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-2,3-dihydro-1,4-benzoxazin-4-yl]-5,5-dimethyl-4,6-dihydro-1,3-benzothiazol-7-one?
The IUPAC name of 2-[6-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-2,3-dihydro-1,4-benzoxazin-4-yl]-5,5-dimethyl-4,6-dihydro-1,3-benzothiazol-7-one (CID 66653436) is 2-[6-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-2,3-dihydro-1,4-benzoxazin-4-yl]-5,5-dimethyl-4,6-dihydro-1,3-benzothiazol-7-one.
What is the SMILES notation for 2-[6-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-2,3-dihydro-1,4-benzoxazin-4-yl]-5,5-dimethyl-4,6-dihydro-1,3-benzothiazol-7-one?
The canonical SMILES for 2-[6-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-2,3-dihydro-1,4-benzoxazin-4-yl]-5,5-dimethyl-4,6-dihydro-1,3-benzothiazol-7-one is CC(C)(O)Cn1cc(-c2ccc3c(c2)N(c2nc4c(s2)C(=O)CC(C)(C)C4)CCO3)cn1.
What is the InChIKey of 2-[6-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-2,3-dihydro-1,4-benzoxazin-4-yl]-5,5-dimethyl-4,6-dihydro-1,3-benzothiazol-7-one?
The InChIKey is PZYFIGNBDCPQGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O3S/c1-23(2)10-17-21(19(29)11-23)32-22(26-17)28-7-8-31-20-6-5-15(9-18(20)28)16-12-25-27(13-16)14-24(3,4)30/h5-6,9,12-13,30H,7-8,10-11,14H2,1-4H3.
What are the key properties of 2-[6-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-2,3-dihydro-1,4-benzoxazin-4-yl]-5,5-dimethyl-4,6-dihydro-1,3-benzothiazol-7-one?
2-[6-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-2,3-dihydro-1,4-benzoxazin-4-yl]-5,5-dimethyl-4,6-dihydro-1,3-benzothiazol-7-one has a molecular weight of 452.58 g/mol, XLogP of 4.46, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-2,3-dihydro-1,4-benzoxazin-4-yl]-5,5-dimethyl-4,6-dihydro-1,3-benzothiazol-7-one is sourced from PubChem (CID 66653436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).