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

C21H18N4O4S — CID 34950780

IUPAC4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-N-(2-ethoxy-3-pyridinyl)benzamide
SMILESCCOc1ncccc1NC(=O)c1ccc(NC2=NS(=O)(=O)c3ccccc32)cc1
InChIInChI=1S/C21H18N4O4S/c1-2-29-21-17(7-5-13-22-21)24-20(26)14-9-11-15(12-10-14)23-19-16-6-3-4-8-18(16)30(27,28)25-19/h3-13H,2H2,1H3,(H,23,25)(H,24,26)
InChIKeyXTRQUJDTUXUUKJ-UHFFFAOYSA-N
MW422.47 g/mol
LogP3.29
Rot. Bonds5

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

4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-N-(2-ethoxy-3-pyridinyl)benzamide (PubChem CID 34950780) has the molecular formula C21H18N4O4S and a molecular weight of 422.47 g/mol. Its IUPAC name is 4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-N-(2-ethoxy-3-pyridinyl)benzamide.

Molecular Properties

Compound Name4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-N-(2-ethoxy-3-pyridinyl)benzamide
PubChem CID34950780
Molecular FormulaC21H18N4O4S
Molecular Weight422.47 g/mol
Exact Mass422.10
IUPAC Name4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-N-(2-ethoxy-3-pyridinyl)benzamide
SMILESCCOc1ncccc1NC(=O)c1ccc(NC2=NS(=O)(=O)c3ccccc32)cc1
InChIInChI=1S/C21H18N4O4S/c1-2-29-21-17(7-5-13-22-21)24-20(26)14-9-11-15(12-10-14)23-19-16-6-3-4-8-18(16)30(27,28)25-19/h3-13H,2H2,1H3,(H,23,25)(H,24,26)
InChIKeyXTRQUJDTUXUUKJ-UHFFFAOYSA-N
XLogP3.29
TPSA109.75 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.47
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-N-propan-2-ylbenzamide
CID 18107944
N-(4-bromophenyl)-4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]benzamide
CID 29371074
N-(2-anilino-2-oxoethyl)-4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]benzamide
CID 55860499
N-(2-anilinophenyl)-2-ethoxypyridine-3-carboxamide
CID 44760849
N-[4-(benzimidazol-1-yl)phenyl]-4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]benzamide
CID 55471614
[(2S)-3-oxobutan-2-yl] 4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]benzoate
CID 30669023
N-[1-(aminomethyl)cyclopentyl]-4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]benzamide
CID 119566915
N-(2-ethoxy-3-pyridinyl)thiophene-3-carboxamide
CID 34879256
2-(2-methylphenoxy)ethyl 4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]benzoate
CID 30391528
N-[4-(4-chlorophenoxy)butyl]-4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]benzamide
CID 31676926
6-(dimethylamino)-N-(2-ethoxy-3-pyridinyl)pyridine-3-carboxamide
CID 34955483
2-ethoxy-N-(2-phenylphenyl)pyridine-3-carboxamide
CID 2464326

Frequently Asked Questions

What is the IUPAC name of 4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-N-(2-ethoxy-3-pyridinyl)benzamide?
The IUPAC name of 4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-N-(2-ethoxy-3-pyridinyl)benzamide (CID 34950780) is 4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-N-(2-ethoxy-3-pyridinyl)benzamide.
What is the SMILES notation for 4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-N-(2-ethoxy-3-pyridinyl)benzamide?
The canonical SMILES for 4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-N-(2-ethoxy-3-pyridinyl)benzamide is CCOc1ncccc1NC(=O)c1ccc(NC2=NS(=O)(=O)c3ccccc32)cc1.
What is the InChIKey of 4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-N-(2-ethoxy-3-pyridinyl)benzamide?
The InChIKey is XTRQUJDTUXUUKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O4S/c1-2-29-21-17(7-5-13-22-21)24-20(26)14-9-11-15(12-10-14)23-19-16-6-3-4-8-18(16)30(27,28)25-19/h3-13H,2H2,1H3,(H,23,25)(H,24,26).
What are the key properties of 4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-N-(2-ethoxy-3-pyridinyl)benzamide?
4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-N-(2-ethoxy-3-pyridinyl)benzamide has a molecular weight of 422.47 g/mol, XLogP of 3.29, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-N-(2-ethoxy-3-pyridinyl)benzamide is sourced from PubChem (CID 34950780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).