2,4-dimethyl-3-oxo-N-(1-propan-2-ylpyrazol-4-yl)-1,4-benzothiazine-2-carboxamide

C17H20N4O2S — CID 75767911

IUPAC2,4-dimethyl-3-oxo-N-(1-propan-2-ylpyrazol-4-yl)-1,4-benzothiazine-2-carboxamide
SMILESCC(C)n1cc(NC(=O)C2(C)Sc3ccccc3N(C)C2=O)cn1
InChIInChI=1S/C17H20N4O2S/c1-11(2)21-10-12(9-18-21)19-15(22)17(3)16(23)20(4)13-7-5-6-8-14(13)24-17/h5-11H,1-4H3,(H,19,22)
InChIKeyVEQILWIBOBFSMQ-UHFFFAOYSA-N
MW344.44 g/mol
LogP2.93
Rot. Bonds3

About 2,4-dimethyl-3-oxo-N-(1-propan-2-ylpyrazol-4-yl)-1,4-benzothiazine-2-carboxamide

2,4-dimethyl-3-oxo-N-(1-propan-2-ylpyrazol-4-yl)-1,4-benzothiazine-2-carboxamide (PubChem CID 75767911) has the molecular formula C17H20N4O2S and a molecular weight of 344.44 g/mol. Its IUPAC name is 2,4-dimethyl-3-oxo-N-(1-propan-2-ylpyrazol-4-yl)-1,4-benzothiazine-2-carboxamide.

Molecular Properties

Compound Name2,4-dimethyl-3-oxo-N-(1-propan-2-ylpyrazol-4-yl)-1,4-benzothiazine-2-carboxamide
PubChem CID75767911
Molecular FormulaC17H20N4O2S
Molecular Weight344.44 g/mol
Exact Mass344.13
IUPAC Name2,4-dimethyl-3-oxo-N-(1-propan-2-ylpyrazol-4-yl)-1,4-benzothiazine-2-carboxamide
SMILESCC(C)n1cc(NC(=O)C2(C)Sc3ccccc3N(C)C2=O)cn1
InChIInChI=1S/C17H20N4O2S/c1-11(2)21-10-12(9-18-21)19-15(22)17(3)16(23)20(4)13-7-5-6-8-14(13)24-17/h5-11H,1-4H3,(H,19,22)
InChIKeyVEQILWIBOBFSMQ-UHFFFAOYSA-N
XLogP2.93
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.44
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,4-dimethyl-3-oxo-N-(1-propan-2-ylpyrazol-4-yl)-1,4-benzothiazine-2-carboxamide?
The IUPAC name of 2,4-dimethyl-3-oxo-N-(1-propan-2-ylpyrazol-4-yl)-1,4-benzothiazine-2-carboxamide (CID 75767911) is 2,4-dimethyl-3-oxo-N-(1-propan-2-ylpyrazol-4-yl)-1,4-benzothiazine-2-carboxamide.
What is the SMILES notation for 2,4-dimethyl-3-oxo-N-(1-propan-2-ylpyrazol-4-yl)-1,4-benzothiazine-2-carboxamide?
The canonical SMILES for 2,4-dimethyl-3-oxo-N-(1-propan-2-ylpyrazol-4-yl)-1,4-benzothiazine-2-carboxamide is CC(C)n1cc(NC(=O)C2(C)Sc3ccccc3N(C)C2=O)cn1.
What is the InChIKey of 2,4-dimethyl-3-oxo-N-(1-propan-2-ylpyrazol-4-yl)-1,4-benzothiazine-2-carboxamide?
The InChIKey is VEQILWIBOBFSMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O2S/c1-11(2)21-10-12(9-18-21)19-15(22)17(3)16(23)20(4)13-7-5-6-8-14(13)24-17/h5-11H,1-4H3,(H,19,22).
What are the key properties of 2,4-dimethyl-3-oxo-N-(1-propan-2-ylpyrazol-4-yl)-1,4-benzothiazine-2-carboxamide?
2,4-dimethyl-3-oxo-N-(1-propan-2-ylpyrazol-4-yl)-1,4-benzothiazine-2-carboxamide has a molecular weight of 344.44 g/mol, XLogP of 2.93, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethyl-3-oxo-N-(1-propan-2-ylpyrazol-4-yl)-1,4-benzothiazine-2-carboxamide is sourced from PubChem (CID 75767911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).