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

C23H22N2O3S — CID 161084593

IUPACN-(furan-2-ylmethyl)-4-[2-(3-methylphenyl)ethyl]-3-oxo-1,4-benzothiazine-6-carboxamide
SMILESCc1cccc(CCN2C(=O)CSc3ccc(C(=O)NCc4ccco4)cc32)c1
InChIInChI=1S/C23H22N2O3S/c1-16-4-2-5-17(12-16)9-10-25-20-13-18(7-8-21(20)29-15-22(25)26)23(27)24-14-19-6-3-11-28-19/h2-8,11-13H,9-10,14-15H2,1H3,(H,24,27)
InChIKeyUGIKWVUKVMENQT-UHFFFAOYSA-N
MW406.51 g/mol
LogP4.20
Rot. Bonds6

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

N-(furan-2-ylmethyl)-4-[2-(3-methylphenyl)ethyl]-3-oxo-1,4-benzothiazine-6-carboxamide (PubChem CID 161084593) has the molecular formula C23H22N2O3S and a molecular weight of 406.51 g/mol. Its IUPAC name is N-(furan-2-ylmethyl)-4-[2-(3-methylphenyl)ethyl]-3-oxo-1,4-benzothiazine-6-carboxamide.

Molecular Properties

Compound NameN-(furan-2-ylmethyl)-4-[2-(3-methylphenyl)ethyl]-3-oxo-1,4-benzothiazine-6-carboxamide
PubChem CID161084593
Molecular FormulaC23H22N2O3S
Molecular Weight406.51 g/mol
Exact Mass406.14
IUPAC NameN-(furan-2-ylmethyl)-4-[2-(3-methylphenyl)ethyl]-3-oxo-1,4-benzothiazine-6-carboxamide
SMILESCc1cccc(CCN2C(=O)CSc3ccc(C(=O)NCc4ccco4)cc32)c1
InChIInChI=1S/C23H22N2O3S/c1-16-4-2-5-17(12-16)9-10-25-20-13-18(7-8-21(20)29-15-22(25)26)23(27)24-14-19-6-3-11-28-19/h2-8,11-13H,9-10,14-15H2,1H3,(H,24,27)
InChIKeyUGIKWVUKVMENQT-UHFFFAOYSA-N
XLogP4.20
TPSA62.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.51
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(furan-2-ylmethyl)-3-oxo-4-[[3-(trifluoromethyl)phenyl]methyl]-1,4-benzothiazine-6-carboxamide
CID 142502310
4-[(5-chlorothiophen-2-yl)methyl]-N-(furan-2-ylmethyl)-3-oxo-1,4-benzothiazine-6-carboxamide
CID 146579296
4-[(2-cyanophenyl)methyl]-N-(furan-2-ylmethyl)-3-oxo-1,4-benzothiazine-6-carboxamide
CID 146579072
3-N-(furan-2-ylmethyl)-1-N-[(3-methylphenyl)methyl]benzene-1,3-dicarboxamide
CID 109053943
N-(3-methoxypropyl)-4-[(3-methylphenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxamide
CID 5233304
N-(furan-2-ylmethyl)-3-methylbenzamide
CID 796307
4-[(3-methylphenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxylic acid
CID 4073504
N-(furan-2-ylmethyl)-2-(3-methylphenyl)acetamide
CID 6466784
N-cyclooctyl-4-[(3-methylphenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxamide
CID 4156781
4-benzyl-6-[3-(furan-2-yl)propanoyl]-1,4-benzothiazin-3-one
CID 152959970
N-(furan-2-ylmethyl)-5-[(3-methylphenyl)methyl]-4-oxopyrrolo[1,2-a]quinoxaline-7-carboxamide
CID 23881223
4-ethyl-3-oxo-N-(thiophen-2-ylmethyl)-1,4-benzothiazine-6-carboxamide
CID 4671133

Frequently Asked Questions

What is the IUPAC name of N-(furan-2-ylmethyl)-4-[2-(3-methylphenyl)ethyl]-3-oxo-1,4-benzothiazine-6-carboxamide?
The IUPAC name of N-(furan-2-ylmethyl)-4-[2-(3-methylphenyl)ethyl]-3-oxo-1,4-benzothiazine-6-carboxamide (CID 161084593) is N-(furan-2-ylmethyl)-4-[2-(3-methylphenyl)ethyl]-3-oxo-1,4-benzothiazine-6-carboxamide.
What is the SMILES notation for N-(furan-2-ylmethyl)-4-[2-(3-methylphenyl)ethyl]-3-oxo-1,4-benzothiazine-6-carboxamide?
The canonical SMILES for N-(furan-2-ylmethyl)-4-[2-(3-methylphenyl)ethyl]-3-oxo-1,4-benzothiazine-6-carboxamide is Cc1cccc(CCN2C(=O)CSc3ccc(C(=O)NCc4ccco4)cc32)c1.
What is the InChIKey of N-(furan-2-ylmethyl)-4-[2-(3-methylphenyl)ethyl]-3-oxo-1,4-benzothiazine-6-carboxamide?
The InChIKey is UGIKWVUKVMENQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2O3S/c1-16-4-2-5-17(12-16)9-10-25-20-13-18(7-8-21(20)29-15-22(25)26)23(27)24-14-19-6-3-11-28-19/h2-8,11-13H,9-10,14-15H2,1H3,(H,24,27).
What are the key properties of N-(furan-2-ylmethyl)-4-[2-(3-methylphenyl)ethyl]-3-oxo-1,4-benzothiazine-6-carboxamide?
N-(furan-2-ylmethyl)-4-[2-(3-methylphenyl)ethyl]-3-oxo-1,4-benzothiazine-6-carboxamide has a molecular weight of 406.51 g/mol, XLogP of 4.20, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(furan-2-ylmethyl)-4-[2-(3-methylphenyl)ethyl]-3-oxo-1,4-benzothiazine-6-carboxamide is sourced from PubChem (CID 161084593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).