2-(3-oxo-4H-1,4-benzothiazin-2-yl)-N-[2-(1-phenylpyrazol-4-yl)ethyl]acetamide

C21H20N4O2S — CID 16613842

IUPAC2-(3-oxo-4H-1,4-benzothiazin-2-yl)-N-[2-(1-phenylpyrazol-4-yl)ethyl]acetamide
SMILESO=C(CC1Sc2ccccc2NC1=O)NCCc1cnn(-c2ccccc2)c1
InChIInChI=1S/C21H20N4O2S/c26-20(12-19-21(27)24-17-8-4-5-9-18(17)28-19)22-11-10-15-13-23-25(14-15)16-6-2-1-3-7-16/h1-9,13-14,19H,10-12H2,(H,22,26)(H,24,27)
InChIKeyYTHOBDZQBMIEQB-UHFFFAOYSA-N
MW392.48 g/mol
LogP3.03
Rot. Bonds6

About 2-(3-oxo-4H-1,4-benzothiazin-2-yl)-N-[2-(1-phenylpyrazol-4-yl)ethyl]acetamide

2-(3-oxo-4H-1,4-benzothiazin-2-yl)-N-[2-(1-phenylpyrazol-4-yl)ethyl]acetamide (PubChem CID 16613842) has the molecular formula C21H20N4O2S and a molecular weight of 392.48 g/mol. Its IUPAC name is 2-(3-oxo-4H-1,4-benzothiazin-2-yl)-N-[2-(1-phenylpyrazol-4-yl)ethyl]acetamide.

Molecular Properties

Compound Name2-(3-oxo-4H-1,4-benzothiazin-2-yl)-N-[2-(1-phenylpyrazol-4-yl)ethyl]acetamide
PubChem CID16613842
Molecular FormulaC21H20N4O2S
Molecular Weight392.48 g/mol
Exact Mass392.13
IUPAC Name2-(3-oxo-4H-1,4-benzothiazin-2-yl)-N-[2-(1-phenylpyrazol-4-yl)ethyl]acetamide
SMILESO=C(CC1Sc2ccccc2NC1=O)NCCc1cnn(-c2ccccc2)c1
InChIInChI=1S/C21H20N4O2S/c26-20(12-19-21(27)24-17-8-4-5-9-18(17)28-19)22-11-10-15-13-23-25(14-15)16-6-2-1-3-7-16/h1-9,13-14,19H,10-12H2,(H,22,26)(H,24,27)
InChIKeyYTHOBDZQBMIEQB-UHFFFAOYSA-N
XLogP3.03
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.48
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(3-oxo-4H-1,4-benzothiazin-2-yl)-N-[2-(1-phenylpyrazol-4-yl)ethyl]acetamide?
The IUPAC name of 2-(3-oxo-4H-1,4-benzothiazin-2-yl)-N-[2-(1-phenylpyrazol-4-yl)ethyl]acetamide (CID 16613842) is 2-(3-oxo-4H-1,4-benzothiazin-2-yl)-N-[2-(1-phenylpyrazol-4-yl)ethyl]acetamide.
What is the SMILES notation for 2-(3-oxo-4H-1,4-benzothiazin-2-yl)-N-[2-(1-phenylpyrazol-4-yl)ethyl]acetamide?
The canonical SMILES for 2-(3-oxo-4H-1,4-benzothiazin-2-yl)-N-[2-(1-phenylpyrazol-4-yl)ethyl]acetamide is O=C(CC1Sc2ccccc2NC1=O)NCCc1cnn(-c2ccccc2)c1.
What is the InChIKey of 2-(3-oxo-4H-1,4-benzothiazin-2-yl)-N-[2-(1-phenylpyrazol-4-yl)ethyl]acetamide?
The InChIKey is YTHOBDZQBMIEQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O2S/c26-20(12-19-21(27)24-17-8-4-5-9-18(17)28-19)22-11-10-15-13-23-25(14-15)16-6-2-1-3-7-16/h1-9,13-14,19H,10-12H2,(H,22,26)(H,24,27).
What are the key properties of 2-(3-oxo-4H-1,4-benzothiazin-2-yl)-N-[2-(1-phenylpyrazol-4-yl)ethyl]acetamide?
2-(3-oxo-4H-1,4-benzothiazin-2-yl)-N-[2-(1-phenylpyrazol-4-yl)ethyl]acetamide has a molecular weight of 392.48 g/mol, XLogP of 3.03, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-oxo-4H-1,4-benzothiazin-2-yl)-N-[2-(1-phenylpyrazol-4-yl)ethyl]acetamide is sourced from PubChem (CID 16613842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).