N-[(4-tert-butylphenyl)methyl]-1,5-dimethyl-4,4-dioxopyrazolo[4,5-c][2,1]benzothiazin-8-amine

C22H26N4O2S — CID 70698427

IUPACN-[(4-tert-butylphenyl)methyl]-1,5-dimethyl-4,4-dioxopyrazolo[4,5-c][2,1]benzothiazin-8-amine
SMILESCN1c2ccc(NCc3ccc(C(C)(C)C)cc3)cc2-c2c(cnn2C)S1(=O)=O
InChIInChI=1S/C22H26N4O2S/c1-22(2,3)16-8-6-15(7-9-16)13-23-17-10-11-19-18(12-17)21-20(14-24-25(21)4)29(27,28)26(19)5/h6-12,14,23H,13H2,1-5H3
InChIKeyAVFJKWOKOZKXRX-UHFFFAOYSA-N
MW410.54 g/mol
LogP4.14
Rot. Bonds3

About N-[(4-tert-butylphenyl)methyl]-1,5-dimethyl-4,4-dioxopyrazolo[4,5-c][2,1]benzothiazin-8-amine

N-[(4-tert-butylphenyl)methyl]-1,5-dimethyl-4,4-dioxopyrazolo[4,5-c][2,1]benzothiazin-8-amine (PubChem CID 70698427) has the molecular formula C22H26N4O2S and a molecular weight of 410.54 g/mol. Its IUPAC name is N-[(4-tert-butylphenyl)methyl]-1,5-dimethyl-4,4-dioxopyrazolo[4,5-c][2,1]benzothiazin-8-amine.

Molecular Properties

Compound NameN-[(4-tert-butylphenyl)methyl]-1,5-dimethyl-4,4-dioxopyrazolo[4,5-c][2,1]benzothiazin-8-amine
PubChem CID70698427
Molecular FormulaC22H26N4O2S
Molecular Weight410.54 g/mol
Exact Mass410.18
IUPAC NameN-[(4-tert-butylphenyl)methyl]-1,5-dimethyl-4,4-dioxopyrazolo[4,5-c][2,1]benzothiazin-8-amine
SMILESCN1c2ccc(NCc3ccc(C(C)(C)C)cc3)cc2-c2c(cnn2C)S1(=O)=O
InChIInChI=1S/C22H26N4O2S/c1-22(2,3)16-8-6-15(7-9-16)13-23-17-10-11-19-18(12-17)21-20(14-24-25(21)4)29(27,28)26(19)5/h6-12,14,23H,13H2,1-5H3
InChIKeyAVFJKWOKOZKXRX-UHFFFAOYSA-N
XLogP4.14
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.54
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(4-tert-butylphenyl)methyl]-1,5-dimethyl-4,4-dioxopyrazolo[4,5-c][2,1]benzothiazin-8-amine?
The IUPAC name of N-[(4-tert-butylphenyl)methyl]-1,5-dimethyl-4,4-dioxopyrazolo[4,5-c][2,1]benzothiazin-8-amine (CID 70698427) is N-[(4-tert-butylphenyl)methyl]-1,5-dimethyl-4,4-dioxopyrazolo[4,5-c][2,1]benzothiazin-8-amine.
What is the SMILES notation for N-[(4-tert-butylphenyl)methyl]-1,5-dimethyl-4,4-dioxopyrazolo[4,5-c][2,1]benzothiazin-8-amine?
The canonical SMILES for N-[(4-tert-butylphenyl)methyl]-1,5-dimethyl-4,4-dioxopyrazolo[4,5-c][2,1]benzothiazin-8-amine is CN1c2ccc(NCc3ccc(C(C)(C)C)cc3)cc2-c2c(cnn2C)S1(=O)=O.
What is the InChIKey of N-[(4-tert-butylphenyl)methyl]-1,5-dimethyl-4,4-dioxopyrazolo[4,5-c][2,1]benzothiazin-8-amine?
The InChIKey is AVFJKWOKOZKXRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O2S/c1-22(2,3)16-8-6-15(7-9-16)13-23-17-10-11-19-18(12-17)21-20(14-24-25(21)4)29(27,28)26(19)5/h6-12,14,23H,13H2,1-5H3.
What are the key properties of N-[(4-tert-butylphenyl)methyl]-1,5-dimethyl-4,4-dioxopyrazolo[4,5-c][2,1]benzothiazin-8-amine?
N-[(4-tert-butylphenyl)methyl]-1,5-dimethyl-4,4-dioxopyrazolo[4,5-c][2,1]benzothiazin-8-amine has a molecular weight of 410.54 g/mol, XLogP of 4.14, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-tert-butylphenyl)methyl]-1,5-dimethyl-4,4-dioxopyrazolo[4,5-c][2,1]benzothiazin-8-amine is sourced from PubChem (CID 70698427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).