N-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-2-methyl-3-oxo-4H-1,4-benzothiazine-2-carboxamide

C17H20N4O2S — CID 56686326

IUPACN-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-2-methyl-3-oxo-4H-1,4-benzothiazine-2-carboxamide
SMILESCc1cc(C)n(CCNC(=O)C2(C)Sc3ccccc3NC2=O)n1
InChIInChI=1S/C17H20N4O2S/c1-11-10-12(2)21(20-11)9-8-18-15(22)17(3)16(23)19-13-6-4-5-7-14(13)24-17/h4-7,10H,8-9H2,1-3H3,(H,18,22)(H,19,23)
InChIKeyIMEXZZJNUGJQFU-UHFFFAOYSA-N
MW344.44 g/mol
LogP2.12
Rot. Bonds4

About N-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-2-methyl-3-oxo-4H-1,4-benzothiazine-2-carboxamide

N-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-2-methyl-3-oxo-4H-1,4-benzothiazine-2-carboxamide (PubChem CID 56686326) has the molecular formula C17H20N4O2S and a molecular weight of 344.44 g/mol. Its IUPAC name is N-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-2-methyl-3-oxo-4H-1,4-benzothiazine-2-carboxamide.

Molecular Properties

Compound NameN-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-2-methyl-3-oxo-4H-1,4-benzothiazine-2-carboxamide
PubChem CID56686326
Molecular FormulaC17H20N4O2S
Molecular Weight344.44 g/mol
Exact Mass344.13
IUPAC NameN-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-2-methyl-3-oxo-4H-1,4-benzothiazine-2-carboxamide
SMILESCc1cc(C)n(CCNC(=O)C2(C)Sc3ccccc3NC2=O)n1
InChIInChI=1S/C17H20N4O2S/c1-11-10-12(2)21(20-11)9-8-18-15(22)17(3)16(23)19-13-6-4-5-7-14(13)24-17/h4-7,10H,8-9H2,1-3H3,(H,18,22)(H,19,23)
InChIKeyIMEXZZJNUGJQFU-UHFFFAOYSA-N
XLogP2.12
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.44
LogP ≤ 52.12
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

2-methyl-3-oxo-N-(1,3,5-trimethylpyrazol-4-yl)-4H-1,4-benzothiazine-2-carboxamide
CID 56686314
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CID 75767750
N-[2-(2-methoxyphenyl)ethyl]-2-methyl-3-oxo-4H-1,4-benzothiazine-2-carboxamide
CID 75767747
2-methyl-3-oxo-N-[2-oxo-2-(propan-2-ylamino)ethyl]-4H-1,4-benzothiazine-2-carboxamide
CID 75770004
N-(3-fluoro-4-methylphenyl)-2-methyl-3-oxo-4H-1,4-benzothiazine-2-carboxamide
CID 75797088
N-(1-benzylpyrazol-3-yl)-2-methyl-3-oxo-4H-1,4-benzothiazine-2-carboxamide
CID 75767777
2-chloro-N-[2-(3,5-dimethylpyrazol-1-yl)ethyl]benzamide
CID 7444942
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CID 90503060
N-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-3-phenylpropanamide
CID 35761342
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CID 82110482
N-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-2,6-dimethoxybenzamide
CID 35525595
N-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-3-[2-(naphthalen-2-ylmethyl)-5-oxopyrrolidin-2-yl]propanamide
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Frequently Asked Questions

What is the IUPAC name of N-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-2-methyl-3-oxo-4H-1,4-benzothiazine-2-carboxamide?
The IUPAC name of N-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-2-methyl-3-oxo-4H-1,4-benzothiazine-2-carboxamide (CID 56686326) is N-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-2-methyl-3-oxo-4H-1,4-benzothiazine-2-carboxamide.
What is the SMILES notation for N-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-2-methyl-3-oxo-4H-1,4-benzothiazine-2-carboxamide?
The canonical SMILES for N-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-2-methyl-3-oxo-4H-1,4-benzothiazine-2-carboxamide is Cc1cc(C)n(CCNC(=O)C2(C)Sc3ccccc3NC2=O)n1.
What is the InChIKey of N-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-2-methyl-3-oxo-4H-1,4-benzothiazine-2-carboxamide?
The InChIKey is IMEXZZJNUGJQFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O2S/c1-11-10-12(2)21(20-11)9-8-18-15(22)17(3)16(23)19-13-6-4-5-7-14(13)24-17/h4-7,10H,8-9H2,1-3H3,(H,18,22)(H,19,23).
What are the key properties of N-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-2-methyl-3-oxo-4H-1,4-benzothiazine-2-carboxamide?
N-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-2-methyl-3-oxo-4H-1,4-benzothiazine-2-carboxamide has a molecular weight of 344.44 g/mol, XLogP of 2.12, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-2-methyl-3-oxo-4H-1,4-benzothiazine-2-carboxamide is sourced from PubChem (CID 56686326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).