2-methyl-3-oxo-N-(1,3,5-trimethylpyrazol-4-yl)-4H-1,4-benzothiazine-2-carboxamide

C16H18N4O2S — CID 56686314

IUPAC2-methyl-3-oxo-N-(1,3,5-trimethylpyrazol-4-yl)-4H-1,4-benzothiazine-2-carboxamide
SMILESCc1nn(C)c(C)c1NC(=O)C1(C)Sc2ccccc2NC1=O
InChIInChI=1S/C16H18N4O2S/c1-9-13(10(2)20(4)19-9)18-15(22)16(3)14(21)17-11-7-5-6-8-12(11)23-16/h5-8H,1-4H3,(H,17,21)(H,18,22)
InChIKeySPLYSSKVTUWDEE-UHFFFAOYSA-N
MW330.41 g/mol
LogP2.48
Rot. Bonds2

About 2-methyl-3-oxo-N-(1,3,5-trimethylpyrazol-4-yl)-4H-1,4-benzothiazine-2-carboxamide

2-methyl-3-oxo-N-(1,3,5-trimethylpyrazol-4-yl)-4H-1,4-benzothiazine-2-carboxamide (PubChem CID 56686314) has the molecular formula C16H18N4O2S and a molecular weight of 330.41 g/mol. Its IUPAC name is 2-methyl-3-oxo-N-(1,3,5-trimethylpyrazol-4-yl)-4H-1,4-benzothiazine-2-carboxamide.

Molecular Properties

Compound Name2-methyl-3-oxo-N-(1,3,5-trimethylpyrazol-4-yl)-4H-1,4-benzothiazine-2-carboxamide
PubChem CID56686314
Molecular FormulaC16H18N4O2S
Molecular Weight330.41 g/mol
Exact Mass330.12
IUPAC Name2-methyl-3-oxo-N-(1,3,5-trimethylpyrazol-4-yl)-4H-1,4-benzothiazine-2-carboxamide
SMILESCc1nn(C)c(C)c1NC(=O)C1(C)Sc2ccccc2NC1=O
InChIInChI=1S/C16H18N4O2S/c1-9-13(10(2)20(4)19-9)18-15(22)16(3)14(21)17-11-7-5-6-8-12(11)23-16/h5-8H,1-4H3,(H,17,21)(H,18,22)
InChIKeySPLYSSKVTUWDEE-UHFFFAOYSA-N
XLogP2.48
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.41
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(2-bromophenyl)-2-methyl-3-oxo-4H-1,4-benzothiazine-2-carboxamide
CID 75769200
N-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-2-methyl-3-oxo-4H-1,4-benzothiazine-2-carboxamide
CID 56686326
N-(1-benzylpyrazol-3-yl)-2-methyl-3-oxo-4H-1,4-benzothiazine-2-carboxamide
CID 75767777
2-methyl-3-oxo-N-(1-propylbenzimidazol-2-yl)-4H-1,4-benzothiazine-2-carboxamide
CID 75797014
2-methyl-3-oxo-N-(2-pyrazol-1-ylethyl)-4H-1,4-benzothiazine-2-carboxamide
CID 56686325
N-[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-2-methyl-3-oxo-4H-1,4-benzothiazine-2-carboxamide
CID 75796963
4-[(2-methyl-3-oxo-4H-1,4-benzothiazine-2-carbonyl)amino]butanoic acid
CID 75796903
2-methyl-3-oxo-N-[2-oxo-2-(propan-2-ylamino)ethyl]-4H-1,4-benzothiazine-2-carboxamide
CID 75770004
2-methyl-3-oxo-N-(2,2,6,6-tetramethylpiperidin-4-yl)-4H-1,4-benzothiazine-2-carboxamide
CID 75797091
N-(3-chloro-4-methoxyphenyl)-2-methyl-3-oxo-4H-1,4-benzothiazine-2-carboxamide
CID 75767649
methyl 1,3-dimethyl-4-[[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carbonyl]amino]pyrazole-5-carboxylate
CID 51720014
N-[3,5-dimethyl-1-(2-phenylethyl)pyrazol-4-yl]-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide
CID 45496026

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-oxo-N-(1,3,5-trimethylpyrazol-4-yl)-4H-1,4-benzothiazine-2-carboxamide?
The IUPAC name of 2-methyl-3-oxo-N-(1,3,5-trimethylpyrazol-4-yl)-4H-1,4-benzothiazine-2-carboxamide (CID 56686314) is 2-methyl-3-oxo-N-(1,3,5-trimethylpyrazol-4-yl)-4H-1,4-benzothiazine-2-carboxamide.
What is the SMILES notation for 2-methyl-3-oxo-N-(1,3,5-trimethylpyrazol-4-yl)-4H-1,4-benzothiazine-2-carboxamide?
The canonical SMILES for 2-methyl-3-oxo-N-(1,3,5-trimethylpyrazol-4-yl)-4H-1,4-benzothiazine-2-carboxamide is Cc1nn(C)c(C)c1NC(=O)C1(C)Sc2ccccc2NC1=O.
What is the InChIKey of 2-methyl-3-oxo-N-(1,3,5-trimethylpyrazol-4-yl)-4H-1,4-benzothiazine-2-carboxamide?
The InChIKey is SPLYSSKVTUWDEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O2S/c1-9-13(10(2)20(4)19-9)18-15(22)16(3)14(21)17-11-7-5-6-8-12(11)23-16/h5-8H,1-4H3,(H,17,21)(H,18,22).
What are the key properties of 2-methyl-3-oxo-N-(1,3,5-trimethylpyrazol-4-yl)-4H-1,4-benzothiazine-2-carboxamide?
2-methyl-3-oxo-N-(1,3,5-trimethylpyrazol-4-yl)-4H-1,4-benzothiazine-2-carboxamide has a molecular weight of 330.41 g/mol, XLogP of 2.48, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-oxo-N-(1,3,5-trimethylpyrazol-4-yl)-4H-1,4-benzothiazine-2-carboxamide is sourced from PubChem (CID 56686314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).