3-oxo-4-phenyl-N-(4-pyrrolidin-1-ylsulfanylphenyl)-1,4-benzothiazine-6-carboxamide

C25H23N3O2S2 — CID 166899411

IUPAC3-oxo-4-phenyl-N-(4-pyrrolidin-1-ylsulfanylphenyl)-1,4-benzothiazine-6-carboxamide
SMILESO=C(Nc1ccc(SN2CCCC2)cc1)c1ccc2c(c1)N(c1ccccc1)C(=O)CS2
InChIInChI=1S/C25H23N3O2S2/c29-24-17-31-23-13-8-18(16-22(23)28(24)20-6-2-1-3-7-20)25(30)26-19-9-11-21(12-10-19)32-27-14-4-5-15-27/h1-3,6-13,16H,4-5,14-15,17H2,(H,26,30)
InChIKeyAGQLKQDBNWQJNM-UHFFFAOYSA-N
MW461.61 g/mol
LogP5.81
Rot. Bonds5

About 3-oxo-4-phenyl-N-(4-pyrrolidin-1-ylsulfanylphenyl)-1,4-benzothiazine-6-carboxamide

3-oxo-4-phenyl-N-(4-pyrrolidin-1-ylsulfanylphenyl)-1,4-benzothiazine-6-carboxamide (PubChem CID 166899411) has the molecular formula C25H23N3O2S2 and a molecular weight of 461.61 g/mol. Its IUPAC name is 3-oxo-4-phenyl-N-(4-pyrrolidin-1-ylsulfanylphenyl)-1,4-benzothiazine-6-carboxamide.

Molecular Properties

Compound Name3-oxo-4-phenyl-N-(4-pyrrolidin-1-ylsulfanylphenyl)-1,4-benzothiazine-6-carboxamide
PubChem CID166899411
Molecular FormulaC25H23N3O2S2
Molecular Weight461.61 g/mol
Exact Mass461.12
IUPAC Name3-oxo-4-phenyl-N-(4-pyrrolidin-1-ylsulfanylphenyl)-1,4-benzothiazine-6-carboxamide
SMILESO=C(Nc1ccc(SN2CCCC2)cc1)c1ccc2c(c1)N(c1ccccc1)C(=O)CS2
InChIInChI=1S/C25H23N3O2S2/c29-24-17-31-23-13-8-18(16-22(23)28(24)20-6-2-1-3-7-20)25(30)26-19-9-11-21(12-10-19)32-27-14-4-5-15-27/h1-3,6-13,16H,4-5,14-15,17H2,(H,26,30)
InChIKeyAGQLKQDBNWQJNM-UHFFFAOYSA-N
XLogP5.81
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.61
LogP ≤ 55.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-oxo-N-(4-pyrrolidin-1-ylsulfanylphenyl)-4H-1,4-benzothiazine-6-carboxamide
CID 162521027
4-[(2,6-dichlorophenyl)methyl]-3-oxo-N-phenyl-1,4-benzothiazine-6-carboxamide
CID 129162121
N-[4-(2,5-dioxo-1-phenylpyrrolidin-3-yl)sulfanylphenyl]-3-methylbenzamide
CID 22776655
4-methyl-N-(4-methyl-3-pyrrolidin-1-ylsulfonylphenyl)-3-oxo-1,4-benzothiazine-6-carboxamide
CID 162521309
3-oxo-N-phenyl-4H-1,4-benzothiazine-6-carboxamide
CID 24643274
N-(4-anilinophenyl)-3-pyrrolidin-1-ylbenzamide
CID 168515887
N-[4-(2,5-dioxo-1-phenylpyrrolidin-3-yl)sulfanylphenyl]-4-methoxybenzamide
CID 22779670
2-methyl-3-oxo-N-(3-piperidin-1-ylsulfanylphenyl)-4H-1,4-benzothiazine-6-carboxamide
CID 162521097
N-[4-[1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]naphthalene-2-carboxamide
CID 23098692
[2-(4-benzamidophenyl)-2-oxoethyl] 2-(3-oxo-1,4-benzothiazin-4-yl)acetate
CID 27541550
4-methoxy-N-phenyl-3-pyrrolidin-1-ylbenzamide
CID 168511942
N-(4-benzamidophenyl)-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 4510251

Frequently Asked Questions

What is the IUPAC name of 3-oxo-4-phenyl-N-(4-pyrrolidin-1-ylsulfanylphenyl)-1,4-benzothiazine-6-carboxamide?
The IUPAC name of 3-oxo-4-phenyl-N-(4-pyrrolidin-1-ylsulfanylphenyl)-1,4-benzothiazine-6-carboxamide (CID 166899411) is 3-oxo-4-phenyl-N-(4-pyrrolidin-1-ylsulfanylphenyl)-1,4-benzothiazine-6-carboxamide.
What is the SMILES notation for 3-oxo-4-phenyl-N-(4-pyrrolidin-1-ylsulfanylphenyl)-1,4-benzothiazine-6-carboxamide?
The canonical SMILES for 3-oxo-4-phenyl-N-(4-pyrrolidin-1-ylsulfanylphenyl)-1,4-benzothiazine-6-carboxamide is O=C(Nc1ccc(SN2CCCC2)cc1)c1ccc2c(c1)N(c1ccccc1)C(=O)CS2.
What is the InChIKey of 3-oxo-4-phenyl-N-(4-pyrrolidin-1-ylsulfanylphenyl)-1,4-benzothiazine-6-carboxamide?
The InChIKey is AGQLKQDBNWQJNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N3O2S2/c29-24-17-31-23-13-8-18(16-22(23)28(24)20-6-2-1-3-7-20)25(30)26-19-9-11-21(12-10-19)32-27-14-4-5-15-27/h1-3,6-13,16H,4-5,14-15,17H2,(H,26,30).
What are the key properties of 3-oxo-4-phenyl-N-(4-pyrrolidin-1-ylsulfanylphenyl)-1,4-benzothiazine-6-carboxamide?
3-oxo-4-phenyl-N-(4-pyrrolidin-1-ylsulfanylphenyl)-1,4-benzothiazine-6-carboxamide has a molecular weight of 461.61 g/mol, XLogP of 5.81, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxo-4-phenyl-N-(4-pyrrolidin-1-ylsulfanylphenyl)-1,4-benzothiazine-6-carboxamide is sourced from PubChem (CID 166899411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).