2-methyl-3-oxo-N-(3-piperidin-1-ylsulfanylphenyl)-4H-1,4-benzothiazine-6-carboxamide

C21H23N3O2S2 — CID 162521097

IUPAC2-methyl-3-oxo-N-(3-piperidin-1-ylsulfanylphenyl)-4H-1,4-benzothiazine-6-carboxamide
SMILESCC1Sc2ccc(C(=O)Nc3cccc(SN4CCCCC4)c3)cc2NC1=O
InChIInChI=1S/C21H23N3O2S2/c1-14-20(25)23-18-12-15(8-9-19(18)27-14)21(26)22-16-6-5-7-17(13-16)28-24-10-3-2-4-11-24/h5-9,12-14H,2-4,10-11H2,1H3,(H,22,26)(H,23,25)
InChIKeyDOGYBYKGTVVGKO-UHFFFAOYSA-N
MW413.57 g/mol
LogP4.86
Rot. Bonds4

About 2-methyl-3-oxo-N-(3-piperidin-1-ylsulfanylphenyl)-4H-1,4-benzothiazine-6-carboxamide

2-methyl-3-oxo-N-(3-piperidin-1-ylsulfanylphenyl)-4H-1,4-benzothiazine-6-carboxamide (PubChem CID 162521097) has the molecular formula C21H23N3O2S2 and a molecular weight of 413.57 g/mol. Its IUPAC name is 2-methyl-3-oxo-N-(3-piperidin-1-ylsulfanylphenyl)-4H-1,4-benzothiazine-6-carboxamide.

Molecular Properties

Compound Name2-methyl-3-oxo-N-(3-piperidin-1-ylsulfanylphenyl)-4H-1,4-benzothiazine-6-carboxamide
PubChem CID162521097
Molecular FormulaC21H23N3O2S2
Molecular Weight413.57 g/mol
Exact Mass413.12
IUPAC Name2-methyl-3-oxo-N-(3-piperidin-1-ylsulfanylphenyl)-4H-1,4-benzothiazine-6-carboxamide
SMILESCC1Sc2ccc(C(=O)Nc3cccc(SN4CCCCC4)c3)cc2NC1=O
InChIInChI=1S/C21H23N3O2S2/c1-14-20(25)23-18-12-15(8-9-19(18)27-14)21(26)22-16-6-5-7-17(13-16)28-24-10-3-2-4-11-24/h5-9,12-14H,2-4,10-11H2,1H3,(H,22,26)(H,23,25)
InChIKeyDOGYBYKGTVVGKO-UHFFFAOYSA-N
XLogP4.86
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.57
LogP ≤ 54.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-methyl-N-(3-methylphenyl)-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 7779662
N-(4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 162521067
tert-butyl N-[4-[[3-[(2-methyl-3-oxo-4H-1,4-benzothiazine-6-carbonyl)amino]phenyl]sulfanylamino]phenyl]carbamate
CID 166899427
(2R)-6-(azepane-1-carbonyl)-2-methyl-4H-1,4-benzothiazin-3-one
CID 7779318
(2R)-N-[3-(dimethylsulfamoyl)phenyl]-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 162521117
N-(2-chlorophenyl)-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 51148430
(2S)-N-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 42486750
(2S)-N-(2,3-dimethylphenyl)-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 41013265
(2R)-2-methyl-3-oxo-N-(4-phenoxyphenyl)-4H-1,4-benzothiazine-6-carboxamide
CID 40791310
2-methyl-3-oxo-N-(2-oxo-3H-1,3-benzoxazol-5-yl)-4H-1,4-benzothiazine-6-carboxamide
CID 134019707
3-oxo-N-(4-pyrrolidin-1-ylsulfanylphenyl)-4H-1,4-benzothiazine-6-carboxamide
CID 162521027
1-[[(2R)-2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl]sulfonyl]-N-(3-methylsulfanylphenyl)piperidine-4-carboxamide
CID 92723371

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-oxo-N-(3-piperidin-1-ylsulfanylphenyl)-4H-1,4-benzothiazine-6-carboxamide?
The IUPAC name of 2-methyl-3-oxo-N-(3-piperidin-1-ylsulfanylphenyl)-4H-1,4-benzothiazine-6-carboxamide (CID 162521097) is 2-methyl-3-oxo-N-(3-piperidin-1-ylsulfanylphenyl)-4H-1,4-benzothiazine-6-carboxamide.
What is the SMILES notation for 2-methyl-3-oxo-N-(3-piperidin-1-ylsulfanylphenyl)-4H-1,4-benzothiazine-6-carboxamide?
The canonical SMILES for 2-methyl-3-oxo-N-(3-piperidin-1-ylsulfanylphenyl)-4H-1,4-benzothiazine-6-carboxamide is CC1Sc2ccc(C(=O)Nc3cccc(SN4CCCCC4)c3)cc2NC1=O.
What is the InChIKey of 2-methyl-3-oxo-N-(3-piperidin-1-ylsulfanylphenyl)-4H-1,4-benzothiazine-6-carboxamide?
The InChIKey is DOGYBYKGTVVGKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O2S2/c1-14-20(25)23-18-12-15(8-9-19(18)27-14)21(26)22-16-6-5-7-17(13-16)28-24-10-3-2-4-11-24/h5-9,12-14H,2-4,10-11H2,1H3,(H,22,26)(H,23,25).
What are the key properties of 2-methyl-3-oxo-N-(3-piperidin-1-ylsulfanylphenyl)-4H-1,4-benzothiazine-6-carboxamide?
2-methyl-3-oxo-N-(3-piperidin-1-ylsulfanylphenyl)-4H-1,4-benzothiazine-6-carboxamide has a molecular weight of 413.57 g/mol, XLogP of 4.86, 4 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-(3-piperidin-1-ylsulfanylphenyl)-4H-1,4-benzothiazine-6-carboxamide is sourced from PubChem (CID 162521097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).