N-[2-(4-chlorophenyl)ethyl]-4-[(2,5-dimethylphenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxamide

C26H25ClN2O2S — CID 4166041

IUPACN-[2-(4-chlorophenyl)ethyl]-4-[(2,5-dimethylphenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxamide
SMILESCc1ccc(C)c(CN2C(=O)CSc3ccc(C(=O)NCCc4ccc(Cl)cc4)cc32)c1
InChIInChI=1S/C26H25ClN2O2S/c1-17-3-4-18(2)21(13-17)15-29-23-14-20(7-10-24(23)32-16-25(29)30)26(31)28-12-11-19-5-8-22(27)9-6-19/h3-10,13-14H,11-12,15-16H2,1-2H3,(H,28,31)
InChIKeyCSIOWQHNDBDIMF-UHFFFAOYSA-N
MW465.02 g/mol
LogP5.57
Rot. Bonds6

About N-[2-(4-chlorophenyl)ethyl]-4-[(2,5-dimethylphenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxamide

N-[2-(4-chlorophenyl)ethyl]-4-[(2,5-dimethylphenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxamide (PubChem CID 4166041) has the molecular formula C26H25ClN2O2S and a molecular weight of 465.02 g/mol. Its IUPAC name is N-[2-(4-chlorophenyl)ethyl]-4-[(2,5-dimethylphenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxamide.

Molecular Properties

Compound NameN-[2-(4-chlorophenyl)ethyl]-4-[(2,5-dimethylphenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxamide
PubChem CID4166041
Molecular FormulaC26H25ClN2O2S
Molecular Weight465.02 g/mol
Exact Mass464.13
IUPAC NameN-[2-(4-chlorophenyl)ethyl]-4-[(2,5-dimethylphenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxamide
SMILESCc1ccc(C)c(CN2C(=O)CSc3ccc(C(=O)NCCc4ccc(Cl)cc4)cc32)c1
InChIInChI=1S/C26H25ClN2O2S/c1-17-3-4-18(2)21(13-17)15-29-23-14-20(7-10-24(23)32-16-25(29)30)26(31)28-12-11-19-5-8-22(27)9-6-19/h3-10,13-14H,11-12,15-16H2,1-2H3,(H,28,31)
InChIKeyCSIOWQHNDBDIMF-UHFFFAOYSA-N
XLogP5.57
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.02
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[2-(4-chlorophenyl)ethyl]-4-[(2,5-dimethylphenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxamide?
The IUPAC name of N-[2-(4-chlorophenyl)ethyl]-4-[(2,5-dimethylphenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxamide (CID 4166041) is N-[2-(4-chlorophenyl)ethyl]-4-[(2,5-dimethylphenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxamide.
What is the SMILES notation for N-[2-(4-chlorophenyl)ethyl]-4-[(2,5-dimethylphenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxamide?
The canonical SMILES for N-[2-(4-chlorophenyl)ethyl]-4-[(2,5-dimethylphenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxamide is Cc1ccc(C)c(CN2C(=O)CSc3ccc(C(=O)NCCc4ccc(Cl)cc4)cc32)c1.
What is the InChIKey of N-[2-(4-chlorophenyl)ethyl]-4-[(2,5-dimethylphenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxamide?
The InChIKey is CSIOWQHNDBDIMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClN2O2S/c1-17-3-4-18(2)21(13-17)15-29-23-14-20(7-10-24(23)32-16-25(29)30)26(31)28-12-11-19-5-8-22(27)9-6-19/h3-10,13-14H,11-12,15-16H2,1-2H3,(H,28,31).
What are the key properties of N-[2-(4-chlorophenyl)ethyl]-4-[(2,5-dimethylphenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxamide?
N-[2-(4-chlorophenyl)ethyl]-4-[(2,5-dimethylphenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxamide has a molecular weight of 465.02 g/mol, XLogP of 5.57, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-chlorophenyl)ethyl]-4-[(2,5-dimethylphenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxamide is sourced from PubChem (CID 4166041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).