2-benzyl-4-[(4-tert-butylphenyl)methyl]-7-methyl-1,1-dioxopyrazolo[4,5-e][1,2,4]thiadiazin-3-one

C23H26N4O3S — CID 24850622

IUPAC2-benzyl-4-[(4-tert-butylphenyl)methyl]-7-methyl-1,1-dioxopyrazolo[4,5-e][1,2,4]thiadiazin-3-one
SMILESCn1ncc2c1S(=O)(=O)N(Cc1ccccc1)C(=O)N2Cc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C23H26N4O3S/c1-23(2,3)19-12-10-18(11-13-19)15-26-20-14-24-25(4)21(20)31(29,30)27(22(26)28)16-17-8-6-5-7-9-17/h5-14H,15-16H2,1-4H3
InChIKeyFBIAAOXACPMLBF-UHFFFAOYSA-N
MW438.55 g/mol
LogP4.05
Rot. Bonds4

About 2-benzyl-4-[(4-tert-butylphenyl)methyl]-7-methyl-1,1-dioxopyrazolo[4,5-e][1,2,4]thiadiazin-3-one

2-benzyl-4-[(4-tert-butylphenyl)methyl]-7-methyl-1,1-dioxopyrazolo[4,5-e][1,2,4]thiadiazin-3-one (PubChem CID 24850622) has the molecular formula C23H26N4O3S and a molecular weight of 438.55 g/mol. Its IUPAC name is 2-benzyl-4-[(4-tert-butylphenyl)methyl]-7-methyl-1,1-dioxopyrazolo[4,5-e][1,2,4]thiadiazin-3-one.

Molecular Properties

Compound Name2-benzyl-4-[(4-tert-butylphenyl)methyl]-7-methyl-1,1-dioxopyrazolo[4,5-e][1,2,4]thiadiazin-3-one
PubChem CID24850622
Molecular FormulaC23H26N4O3S
Molecular Weight438.55 g/mol
Exact Mass438.17
IUPAC Name2-benzyl-4-[(4-tert-butylphenyl)methyl]-7-methyl-1,1-dioxopyrazolo[4,5-e][1,2,4]thiadiazin-3-one
SMILESCn1ncc2c1S(=O)(=O)N(Cc1ccccc1)C(=O)N2Cc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C23H26N4O3S/c1-23(2,3)19-12-10-18(11-13-19)15-26-20-14-24-25(4)21(20)31(29,30)27(22(26)28)16-17-8-6-5-7-9-17/h5-14H,15-16H2,1-4H3
InChIKeyFBIAAOXACPMLBF-UHFFFAOYSA-N
XLogP4.05
TPSA75.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.55
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-4-[(4-tert-butylphenyl)methyl]-7-methyl-1,1-dioxopyrazolo[4,5-e][1,2,4]thiadiazin-3-one?
The IUPAC name of 2-benzyl-4-[(4-tert-butylphenyl)methyl]-7-methyl-1,1-dioxopyrazolo[4,5-e][1,2,4]thiadiazin-3-one (CID 24850622) is 2-benzyl-4-[(4-tert-butylphenyl)methyl]-7-methyl-1,1-dioxopyrazolo[4,5-e][1,2,4]thiadiazin-3-one.
What is the SMILES notation for 2-benzyl-4-[(4-tert-butylphenyl)methyl]-7-methyl-1,1-dioxopyrazolo[4,5-e][1,2,4]thiadiazin-3-one?
The canonical SMILES for 2-benzyl-4-[(4-tert-butylphenyl)methyl]-7-methyl-1,1-dioxopyrazolo[4,5-e][1,2,4]thiadiazin-3-one is Cn1ncc2c1S(=O)(=O)N(Cc1ccccc1)C(=O)N2Cc1ccc(C(C)(C)C)cc1.
What is the InChIKey of 2-benzyl-4-[(4-tert-butylphenyl)methyl]-7-methyl-1,1-dioxopyrazolo[4,5-e][1,2,4]thiadiazin-3-one?
The InChIKey is FBIAAOXACPMLBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O3S/c1-23(2,3)19-12-10-18(11-13-19)15-26-20-14-24-25(4)21(20)31(29,30)27(22(26)28)16-17-8-6-5-7-9-17/h5-14H,15-16H2,1-4H3.
What are the key properties of 2-benzyl-4-[(4-tert-butylphenyl)methyl]-7-methyl-1,1-dioxopyrazolo[4,5-e][1,2,4]thiadiazin-3-one?
2-benzyl-4-[(4-tert-butylphenyl)methyl]-7-methyl-1,1-dioxopyrazolo[4,5-e][1,2,4]thiadiazin-3-one has a molecular weight of 438.55 g/mol, XLogP of 4.05, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-4-[(4-tert-butylphenyl)methyl]-7-methyl-1,1-dioxopyrazolo[4,5-e][1,2,4]thiadiazin-3-one is sourced from PubChem (CID 24850622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).