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

C20H18N4O2S — CID 75767777

IUPACN-(1-benzylpyrazol-3-yl)-2-methyl-3-oxo-4H-1,4-benzothiazine-2-carboxamide
SMILESCC1(C(=O)Nc2ccn(Cc3ccccc3)n2)Sc2ccccc2NC1=O
InChIInChI=1S/C20H18N4O2S/c1-20(18(25)21-15-9-5-6-10-16(15)27-20)19(26)22-17-11-12-24(23-17)13-14-7-3-2-4-8-14/h2-12H,13H2,1H3,(H,21,25)(H,22,23,26)
InChIKeyPLRULBQNEQKVHS-UHFFFAOYSA-N
MW378.46 g/mol
LogP3.37
Rot. Bonds4

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

N-(1-benzylpyrazol-3-yl)-2-methyl-3-oxo-4H-1,4-benzothiazine-2-carboxamide (PubChem CID 75767777) has the molecular formula C20H18N4O2S and a molecular weight of 378.46 g/mol. Its IUPAC name is N-(1-benzylpyrazol-3-yl)-2-methyl-3-oxo-4H-1,4-benzothiazine-2-carboxamide.

Molecular Properties

Compound NameN-(1-benzylpyrazol-3-yl)-2-methyl-3-oxo-4H-1,4-benzothiazine-2-carboxamide
PubChem CID75767777
Molecular FormulaC20H18N4O2S
Molecular Weight378.46 g/mol
Exact Mass378.12
IUPAC NameN-(1-benzylpyrazol-3-yl)-2-methyl-3-oxo-4H-1,4-benzothiazine-2-carboxamide
SMILESCC1(C(=O)Nc2ccn(Cc3ccccc3)n2)Sc2ccccc2NC1=O
InChIInChI=1S/C20H18N4O2S/c1-20(18(25)21-15-9-5-6-10-16(15)27-20)19(26)22-17-11-12-24(23-17)13-14-7-3-2-4-8-14/h2-12H,13H2,1H3,(H,21,25)(H,22,23,26)
InChIKeyPLRULBQNEQKVHS-UHFFFAOYSA-N
XLogP3.37
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.46
LogP ≤ 53.37
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-[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-2-methyl-3-oxo-4H-1,4-benzothiazine-2-carboxamide
CID 75796963
2-methyl-3-oxo-N-(1,3,5-trimethylpyrazol-4-yl)-4H-1,4-benzothiazine-2-carboxamide
CID 56686314
N-(2-chlorophenyl)-2-methyl-3-oxo-4H-1,4-benzothiazine-2-carboxamide
CID 75769184
N-(1-ethylpyrazol-3-yl)-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide
CID 56686389
N-(2-imidazol-1-ylethyl)-2-methyl-3-oxo-4H-1,4-benzothiazine-2-carboxamide
CID 110273886
N-[1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide
CID 75795882
2-methyl-N-[1-(naphthalen-1-ylmethyl)pyrazol-3-yl]-3-oxo-4H-1,4-benzoxazine-2-carboxamide
CID 75795878
N-(1-benzylpyrazol-3-yl)-4-ethylbenzamide
CID 19286300
2-methyl-3-oxo-N-[2-oxo-2-(propan-2-ylamino)ethyl]-4H-1,4-benzothiazine-2-carboxamide
CID 75770004
N-(5-chloro-2-methoxyphenyl)-2-methyl-3-oxo-4H-1,4-benzothiazine-2-carboxamide
CID 75769204
N-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-phenylpropanamide
CID 19283649
N-(1-benzylpyrazol-3-yl)-2-(4-chloro-3-methylpyrazol-1-yl)acetamide
CID 4773521

Frequently Asked Questions

What is the IUPAC name of N-(1-benzylpyrazol-3-yl)-2-methyl-3-oxo-4H-1,4-benzothiazine-2-carboxamide?
The IUPAC name of N-(1-benzylpyrazol-3-yl)-2-methyl-3-oxo-4H-1,4-benzothiazine-2-carboxamide (CID 75767777) is N-(1-benzylpyrazol-3-yl)-2-methyl-3-oxo-4H-1,4-benzothiazine-2-carboxamide.
What is the SMILES notation for N-(1-benzylpyrazol-3-yl)-2-methyl-3-oxo-4H-1,4-benzothiazine-2-carboxamide?
The canonical SMILES for N-(1-benzylpyrazol-3-yl)-2-methyl-3-oxo-4H-1,4-benzothiazine-2-carboxamide is CC1(C(=O)Nc2ccn(Cc3ccccc3)n2)Sc2ccccc2NC1=O.
What is the InChIKey of N-(1-benzylpyrazol-3-yl)-2-methyl-3-oxo-4H-1,4-benzothiazine-2-carboxamide?
The InChIKey is PLRULBQNEQKVHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O2S/c1-20(18(25)21-15-9-5-6-10-16(15)27-20)19(26)22-17-11-12-24(23-17)13-14-7-3-2-4-8-14/h2-12H,13H2,1H3,(H,21,25)(H,22,23,26).
What are the key properties of N-(1-benzylpyrazol-3-yl)-2-methyl-3-oxo-4H-1,4-benzothiazine-2-carboxamide?
N-(1-benzylpyrazol-3-yl)-2-methyl-3-oxo-4H-1,4-benzothiazine-2-carboxamide has a molecular weight of 378.46 g/mol, XLogP of 3.37, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-benzylpyrazol-3-yl)-2-methyl-3-oxo-4H-1,4-benzothiazine-2-carboxamide is sourced from PubChem (CID 75767777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).