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

C26H28N2O3S — CID 20876251

IUPAC4-benzyl-N-[2-(2,4-dimethoxyphenyl)ethyl]-2,3-dihydro-1,4-benzothiazine-6-carboxamide
SMILESCOc1ccc(CCNC(=O)c2ccc3c(c2)N(Cc2ccccc2)CCS3)c(OC)c1
InChIInChI=1S/C26H28N2O3S/c1-30-22-10-8-20(24(17-22)31-2)12-13-27-26(29)21-9-11-25-23(16-21)28(14-15-32-25)18-19-6-4-3-5-7-19/h3-11,16-17H,12-15,18H2,1-2H3,(H,27,29)
InChIKeyGIVFWCTUUIPNAP-UHFFFAOYSA-N
MW448.59 g/mol
LogP4.79
Rot. Bonds8

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

4-benzyl-N-[2-(2,4-dimethoxyphenyl)ethyl]-2,3-dihydro-1,4-benzothiazine-6-carboxamide (PubChem CID 20876251) has the molecular formula C26H28N2O3S and a molecular weight of 448.59 g/mol. Its IUPAC name is 4-benzyl-N-[2-(2,4-dimethoxyphenyl)ethyl]-2,3-dihydro-1,4-benzothiazine-6-carboxamide.

Molecular Properties

Compound Name4-benzyl-N-[2-(2,4-dimethoxyphenyl)ethyl]-2,3-dihydro-1,4-benzothiazine-6-carboxamide
PubChem CID20876251
Molecular FormulaC26H28N2O3S
Molecular Weight448.59 g/mol
Exact Mass448.18
IUPAC Name4-benzyl-N-[2-(2,4-dimethoxyphenyl)ethyl]-2,3-dihydro-1,4-benzothiazine-6-carboxamide
SMILESCOc1ccc(CCNC(=O)c2ccc3c(c2)N(Cc2ccccc2)CCS3)c(OC)c1
InChIInChI=1S/C26H28N2O3S/c1-30-22-10-8-20(24(17-22)31-2)12-13-27-26(29)21-9-11-25-23(16-21)28(14-15-32-25)18-19-6-4-3-5-7-19/h3-11,16-17H,12-15,18H2,1-2H3,(H,27,29)
InChIKeyGIVFWCTUUIPNAP-UHFFFAOYSA-N
XLogP4.79
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.59
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-benzyl-N-[2-(2,4-dimethoxyphenyl)ethyl]-2,3-dihydro-1,4-benzothiazine-6-carboxamide?
The IUPAC name of 4-benzyl-N-[2-(2,4-dimethoxyphenyl)ethyl]-2,3-dihydro-1,4-benzothiazine-6-carboxamide (CID 20876251) is 4-benzyl-N-[2-(2,4-dimethoxyphenyl)ethyl]-2,3-dihydro-1,4-benzothiazine-6-carboxamide.
What is the SMILES notation for 4-benzyl-N-[2-(2,4-dimethoxyphenyl)ethyl]-2,3-dihydro-1,4-benzothiazine-6-carboxamide?
The canonical SMILES for 4-benzyl-N-[2-(2,4-dimethoxyphenyl)ethyl]-2,3-dihydro-1,4-benzothiazine-6-carboxamide is COc1ccc(CCNC(=O)c2ccc3c(c2)N(Cc2ccccc2)CCS3)c(OC)c1.
What is the InChIKey of 4-benzyl-N-[2-(2,4-dimethoxyphenyl)ethyl]-2,3-dihydro-1,4-benzothiazine-6-carboxamide?
The InChIKey is GIVFWCTUUIPNAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N2O3S/c1-30-22-10-8-20(24(17-22)31-2)12-13-27-26(29)21-9-11-25-23(16-21)28(14-15-32-25)18-19-6-4-3-5-7-19/h3-11,16-17H,12-15,18H2,1-2H3,(H,27,29).
What are the key properties of 4-benzyl-N-[2-(2,4-dimethoxyphenyl)ethyl]-2,3-dihydro-1,4-benzothiazine-6-carboxamide?
4-benzyl-N-[2-(2,4-dimethoxyphenyl)ethyl]-2,3-dihydro-1,4-benzothiazine-6-carboxamide has a molecular weight of 448.59 g/mol, XLogP of 4.79, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-N-[2-(2,4-dimethoxyphenyl)ethyl]-2,3-dihydro-1,4-benzothiazine-6-carboxamide is sourced from PubChem (CID 20876251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).