4-[(2-cyanophenyl)methyl]-N-(furan-2-ylmethyl)-3-oxo-1,4-benzothiazine-6-carboxamide

C22H17N3O3S — CID 146579072

IUPAC4-[(2-cyanophenyl)methyl]-N-(furan-2-ylmethyl)-3-oxo-1,4-benzothiazine-6-carboxamide
SMILESN#Cc1ccccc1CN1C(=O)CSc2ccc(C(=O)NCc3ccco3)cc21
InChIInChI=1S/C22H17N3O3S/c23-11-16-4-1-2-5-17(16)13-25-19-10-15(7-8-20(19)29-14-21(25)26)22(27)24-12-18-6-3-9-28-18/h1-10H,12-14H2,(H,24,27)
InChIKeyPNLHWNXQEBQALR-UHFFFAOYSA-N
MW403.46 g/mol
LogP3.72
Rot. Bonds5

About 4-[(2-cyanophenyl)methyl]-N-(furan-2-ylmethyl)-3-oxo-1,4-benzothiazine-6-carboxamide

4-[(2-cyanophenyl)methyl]-N-(furan-2-ylmethyl)-3-oxo-1,4-benzothiazine-6-carboxamide (PubChem CID 146579072) has the molecular formula C22H17N3O3S and a molecular weight of 403.46 g/mol. Its IUPAC name is 4-[(2-cyanophenyl)methyl]-N-(furan-2-ylmethyl)-3-oxo-1,4-benzothiazine-6-carboxamide.

Molecular Properties

Compound Name4-[(2-cyanophenyl)methyl]-N-(furan-2-ylmethyl)-3-oxo-1,4-benzothiazine-6-carboxamide
PubChem CID146579072
Molecular FormulaC22H17N3O3S
Molecular Weight403.46 g/mol
Exact Mass403.10
IUPAC Name4-[(2-cyanophenyl)methyl]-N-(furan-2-ylmethyl)-3-oxo-1,4-benzothiazine-6-carboxamide
SMILESN#Cc1ccccc1CN1C(=O)CSc2ccc(C(=O)NCc3ccco3)cc21
InChIInChI=1S/C22H17N3O3S/c23-11-16-4-1-2-5-17(16)13-25-19-10-15(7-8-20(19)29-14-21(25)26)22(27)24-12-18-6-3-9-28-18/h1-10H,12-14H2,(H,24,27)
InChIKeyPNLHWNXQEBQALR-UHFFFAOYSA-N
XLogP3.72
TPSA86.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.46
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[(5-chlorothiophen-2-yl)methyl]-N-(furan-2-ylmethyl)-3-oxo-1,4-benzothiazine-6-carboxamide
CID 146579296
N-(furan-2-ylmethyl)-3-oxo-4-[[3-(trifluoromethyl)phenyl]methyl]-1,4-benzothiazine-6-carboxamide
CID 142502310
N-(furan-2-ylmethyl)-4-[2-(3-methylphenyl)ethyl]-3-oxo-1,4-benzothiazine-6-carboxamide
CID 161084593
2-(dimethylamino)-4-[(2-fluorophenyl)methyl]-N-(furan-2-ylmethyl)-3-oxo-1,4-benzothiazine-6-carboxamide
CID 146579297
4-benzyl-6-[3-(furan-2-yl)propanoyl]-1,4-benzothiazin-3-one
CID 152959970
N-(furan-2-ylmethyl)-2-[(3-oxo-1,4-benzothiazin-4-yl)methyl]-1,3-thiazole-4-carboxamide
CID 3968650
N-(furan-2-ylmethyl)-4-[(2-oxopyrido[2,3-b][1,4]thiazin-1-yl)methyl]benzamide
CID 46277487
dimethyl-[2-[[4-[(2-methylphenyl)methyl]-3-oxo-1,4-benzothiazine-6-carbonyl]amino]ethyl]azanium
CID 3584464
2-[3-[(2-cyanophenyl)methyl]-2-oxoimidazolidin-1-yl]-N-(furan-2-ylmethyl)-1,3-thiazole-5-carboxamide
CID 71728728
4-[(2-chloro-3-ethoxy-6-fluorophenyl)methyl]-N-(furan-2-ylmethyl)-3-oxo-1,4-benzothiazine-7-carboxamide
CID 170745349
N-cyclopropyl-4-[(2-fluorophenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxamide
CID 22421974
4-[(3-chlorophenyl)methyl]-N-[(2-methoxyphenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxamide
CID 4165945

Frequently Asked Questions

What is the IUPAC name of 4-[(2-cyanophenyl)methyl]-N-(furan-2-ylmethyl)-3-oxo-1,4-benzothiazine-6-carboxamide?
The IUPAC name of 4-[(2-cyanophenyl)methyl]-N-(furan-2-ylmethyl)-3-oxo-1,4-benzothiazine-6-carboxamide (CID 146579072) is 4-[(2-cyanophenyl)methyl]-N-(furan-2-ylmethyl)-3-oxo-1,4-benzothiazine-6-carboxamide.
What is the SMILES notation for 4-[(2-cyanophenyl)methyl]-N-(furan-2-ylmethyl)-3-oxo-1,4-benzothiazine-6-carboxamide?
The canonical SMILES for 4-[(2-cyanophenyl)methyl]-N-(furan-2-ylmethyl)-3-oxo-1,4-benzothiazine-6-carboxamide is N#Cc1ccccc1CN1C(=O)CSc2ccc(C(=O)NCc3ccco3)cc21.
What is the InChIKey of 4-[(2-cyanophenyl)methyl]-N-(furan-2-ylmethyl)-3-oxo-1,4-benzothiazine-6-carboxamide?
The InChIKey is PNLHWNXQEBQALR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N3O3S/c23-11-16-4-1-2-5-17(16)13-25-19-10-15(7-8-20(19)29-14-21(25)26)22(27)24-12-18-6-3-9-28-18/h1-10H,12-14H2,(H,24,27).
What are the key properties of 4-[(2-cyanophenyl)methyl]-N-(furan-2-ylmethyl)-3-oxo-1,4-benzothiazine-6-carboxamide?
4-[(2-cyanophenyl)methyl]-N-(furan-2-ylmethyl)-3-oxo-1,4-benzothiazine-6-carboxamide has a molecular weight of 403.46 g/mol, XLogP of 3.72, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-cyanophenyl)methyl]-N-(furan-2-ylmethyl)-3-oxo-1,4-benzothiazine-6-carboxamide is sourced from PubChem (CID 146579072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).