N-[1-(3,4-diethoxyphenyl)ethyl]-4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]benzamide

C26H27N3O5S — CID 46415205

IUPACN-[1-(3,4-diethoxyphenyl)ethyl]-4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]benzamide
SMILESCCOc1ccc(C(C)NC(=O)c2ccc(NC3=NS(=O)(=O)c4ccccc43)cc2)cc1OCC
InChIInChI=1S/C26H27N3O5S/c1-4-33-22-15-12-19(16-23(22)34-5-2)17(3)27-26(30)18-10-13-20(14-11-18)28-25-21-8-6-7-9-24(21)35(31,32)29-25/h6-17H,4-5H2,1-3H3,(H,27,30)(H,28,29)
InChIKeyJYEAXESLFHOUMV-UHFFFAOYSA-N
MW493.59 g/mol
LogP4.54
Rot. Bonds8

About N-[1-(3,4-diethoxyphenyl)ethyl]-4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]benzamide

N-[1-(3,4-diethoxyphenyl)ethyl]-4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]benzamide (PubChem CID 46415205) has the molecular formula C26H27N3O5S and a molecular weight of 493.59 g/mol. Its IUPAC name is N-[1-(3,4-diethoxyphenyl)ethyl]-4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]benzamide.

Molecular Properties

Compound NameN-[1-(3,4-diethoxyphenyl)ethyl]-4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]benzamide
PubChem CID46415205
Molecular FormulaC26H27N3O5S
Molecular Weight493.59 g/mol
Exact Mass493.17
IUPAC NameN-[1-(3,4-diethoxyphenyl)ethyl]-4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]benzamide
SMILESCCOc1ccc(C(C)NC(=O)c2ccc(NC3=NS(=O)(=O)c4ccccc43)cc2)cc1OCC
InChIInChI=1S/C26H27N3O5S/c1-4-33-22-15-12-19(16-23(22)34-5-2)17(3)27-26(30)18-10-13-20(14-11-18)28-25-21-8-6-7-9-24(21)35(31,32)29-25/h6-17H,4-5H2,1-3H3,(H,27,30)(H,28,29)
InChIKeyJYEAXESLFHOUMV-UHFFFAOYSA-N
XLogP4.54
TPSA106.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.59
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[1-(3,4-diethoxyphenyl)ethyl]-4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]benzamide?
The IUPAC name of N-[1-(3,4-diethoxyphenyl)ethyl]-4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]benzamide (CID 46415205) is N-[1-(3,4-diethoxyphenyl)ethyl]-4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]benzamide.
What is the SMILES notation for N-[1-(3,4-diethoxyphenyl)ethyl]-4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]benzamide?
The canonical SMILES for N-[1-(3,4-diethoxyphenyl)ethyl]-4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]benzamide is CCOc1ccc(C(C)NC(=O)c2ccc(NC3=NS(=O)(=O)c4ccccc43)cc2)cc1OCC.
What is the InChIKey of N-[1-(3,4-diethoxyphenyl)ethyl]-4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]benzamide?
The InChIKey is JYEAXESLFHOUMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O5S/c1-4-33-22-15-12-19(16-23(22)34-5-2)17(3)27-26(30)18-10-13-20(14-11-18)28-25-21-8-6-7-9-24(21)35(31,32)29-25/h6-17H,4-5H2,1-3H3,(H,27,30)(H,28,29).
What are the key properties of N-[1-(3,4-diethoxyphenyl)ethyl]-4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]benzamide?
N-[1-(3,4-diethoxyphenyl)ethyl]-4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]benzamide has a molecular weight of 493.59 g/mol, XLogP of 4.54, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3,4-diethoxyphenyl)ethyl]-4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]benzamide is sourced from PubChem (CID 46415205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).