4-benzyl-N-[2-(4-ethoxyphenyl)ethyl]-2,3-dihydro-1,4-benzothiazine-6-carboxamide

C26H28N2O2S — CID 20876252

IUPAC4-benzyl-N-[2-(4-ethoxyphenyl)ethyl]-2,3-dihydro-1,4-benzothiazine-6-carboxamide
SMILESCCOc1ccc(CCNC(=O)c2ccc3c(c2)N(Cc2ccccc2)CCS3)cc1
InChIInChI=1S/C26H28N2O2S/c1-2-30-23-11-8-20(9-12-23)14-15-27-26(29)22-10-13-25-24(18-22)28(16-17-31-25)19-21-6-4-3-5-7-21/h3-13,18H,2,14-17,19H2,1H3,(H,27,29)
InChIKeyNGDKBACJWCWDMM-UHFFFAOYSA-N
MW432.59 g/mol
LogP5.17
Rot. Bonds8

About 4-benzyl-N-[2-(4-ethoxyphenyl)ethyl]-2,3-dihydro-1,4-benzothiazine-6-carboxamide

4-benzyl-N-[2-(4-ethoxyphenyl)ethyl]-2,3-dihydro-1,4-benzothiazine-6-carboxamide (PubChem CID 20876252) has the molecular formula C26H28N2O2S and a molecular weight of 432.59 g/mol. Its IUPAC name is 4-benzyl-N-[2-(4-ethoxyphenyl)ethyl]-2,3-dihydro-1,4-benzothiazine-6-carboxamide.

Molecular Properties

Compound Name4-benzyl-N-[2-(4-ethoxyphenyl)ethyl]-2,3-dihydro-1,4-benzothiazine-6-carboxamide
PubChem CID20876252
Molecular FormulaC26H28N2O2S
Molecular Weight432.59 g/mol
Exact Mass432.19
IUPAC Name4-benzyl-N-[2-(4-ethoxyphenyl)ethyl]-2,3-dihydro-1,4-benzothiazine-6-carboxamide
SMILESCCOc1ccc(CCNC(=O)c2ccc3c(c2)N(Cc2ccccc2)CCS3)cc1
InChIInChI=1S/C26H28N2O2S/c1-2-30-23-11-8-20(9-12-23)14-15-27-26(29)22-10-13-25-24(18-22)28(16-17-31-25)19-21-6-4-3-5-7-21/h3-13,18H,2,14-17,19H2,1H3,(H,27,29)
InChIKeyNGDKBACJWCWDMM-UHFFFAOYSA-N
XLogP5.17
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.59
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-benzyl-N-[2-(dimethylamino)ethyl]-2,3-dihydro-1,4-benzothiazine-6-carboxamide
CID 6620033
4-benzyl-N-cyclopentyl-2,3-dihydro-1,4-benzothiazine-6-carboxamide
CID 20876228
N-[(4-ethoxyphenyl)methyl]-4-methyl-2,3-dihydro-1,4-benzothiazine-6-carboxamide
CID 20886484
N-[2-(4-ethoxyphenyl)ethyl]benzamide
CID 110788107
4-benzyl-N-(1-phenylethyl)-2,3-dihydro-1,4-benzothiazine-6-carboxamide
CID 20876233
4-[(4-fluorophenyl)methyl]-N-(3-methylbutyl)-2,3-dihydro-1,4-benzothiazine-6-carboxamide
CID 20876319
N-[2-(azepan-1-yl)ethyl]-4-[(4-methylphenyl)methyl]-2,3-dihydro-1,4-benzothiazine-6-carboxamide
CID 20876291
4-[(4-chlorophenyl)methyl]-N-[2-(cyclohexen-1-yl)ethyl]-2,3-dihydro-1,4-benzothiazine-6-carboxamide
CID 3270191
N-(2-methylphenyl)-4-[(4-methylphenyl)methyl]-2,3-dihydro-1,4-benzothiazine-6-carboxamide
CID 46258721
(4-benzyl-2,3-dihydro-1,4-benzothiazin-6-yl)-(4-methylpiperazin-1-yl)methanone
CID 20876259
4-[(4-methylphenyl)methyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]-2,3-dihydro-1,4-benzothiazine-6-carboxamide
CID 20876278
N-[2-(4-ethoxyphenyl)ethyl]-2-methyl-1,3-benzothiazole-5-carboxamide
CID 69472776

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-N-[2-(4-ethoxyphenyl)ethyl]-2,3-dihydro-1,4-benzothiazine-6-carboxamide?
The IUPAC name of 4-benzyl-N-[2-(4-ethoxyphenyl)ethyl]-2,3-dihydro-1,4-benzothiazine-6-carboxamide (CID 20876252) is 4-benzyl-N-[2-(4-ethoxyphenyl)ethyl]-2,3-dihydro-1,4-benzothiazine-6-carboxamide.
What is the SMILES notation for 4-benzyl-N-[2-(4-ethoxyphenyl)ethyl]-2,3-dihydro-1,4-benzothiazine-6-carboxamide?
The canonical SMILES for 4-benzyl-N-[2-(4-ethoxyphenyl)ethyl]-2,3-dihydro-1,4-benzothiazine-6-carboxamide is CCOc1ccc(CCNC(=O)c2ccc3c(c2)N(Cc2ccccc2)CCS3)cc1.
What is the InChIKey of 4-benzyl-N-[2-(4-ethoxyphenyl)ethyl]-2,3-dihydro-1,4-benzothiazine-6-carboxamide?
The InChIKey is NGDKBACJWCWDMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N2O2S/c1-2-30-23-11-8-20(9-12-23)14-15-27-26(29)22-10-13-25-24(18-22)28(16-17-31-25)19-21-6-4-3-5-7-21/h3-13,18H,2,14-17,19H2,1H3,(H,27,29).
What are the key properties of 4-benzyl-N-[2-(4-ethoxyphenyl)ethyl]-2,3-dihydro-1,4-benzothiazine-6-carboxamide?
4-benzyl-N-[2-(4-ethoxyphenyl)ethyl]-2,3-dihydro-1,4-benzothiazine-6-carboxamide has a molecular weight of 432.59 g/mol, XLogP of 5.17, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-N-[2-(4-ethoxyphenyl)ethyl]-2,3-dihydro-1,4-benzothiazine-6-carboxamide is sourced from PubChem (CID 20876252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).