5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[3-(pyridin-2-ylmethylcarbamoyl)phenyl]thiophene-2-carboxamide

C26H21N3O4S — CID 55783841

IUPAC5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[3-(pyridin-2-ylmethylcarbamoyl)phenyl]thiophene-2-carboxamide
SMILESO=C(NCc1ccccn1)c1cccc(NC(=O)c2ccc(-c3ccc4c(c3)OCCO4)s2)c1
InChIInChI=1S/C26H21N3O4S/c30-25(28-16-20-5-1-2-11-27-20)18-4-3-6-19(14-18)29-26(31)24-10-9-23(34-24)17-7-8-21-22(15-17)33-13-12-32-21/h1-11,14-15H,12-13,16H2,(H,28,30)(H,29,31)
InChIKeyZSFQOCYYLLTOAQ-UHFFFAOYSA-N
MW471.54 g/mol
LogP4.76
Rot. Bonds6

About 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[3-(pyridin-2-ylmethylcarbamoyl)phenyl]thiophene-2-carboxamide

5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[3-(pyridin-2-ylmethylcarbamoyl)phenyl]thiophene-2-carboxamide (PubChem CID 55783841) has the molecular formula C26H21N3O4S and a molecular weight of 471.54 g/mol. Its IUPAC name is 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[3-(pyridin-2-ylmethylcarbamoyl)phenyl]thiophene-2-carboxamide.

Molecular Properties

Compound Name5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[3-(pyridin-2-ylmethylcarbamoyl)phenyl]thiophene-2-carboxamide
PubChem CID55783841
Molecular FormulaC26H21N3O4S
Molecular Weight471.54 g/mol
Exact Mass471.13
IUPAC Name5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[3-(pyridin-2-ylmethylcarbamoyl)phenyl]thiophene-2-carboxamide
SMILESO=C(NCc1ccccn1)c1cccc(NC(=O)c2ccc(-c3ccc4c(c3)OCCO4)s2)c1
InChIInChI=1S/C26H21N3O4S/c30-25(28-16-20-5-1-2-11-27-20)18-4-3-6-19(14-18)29-26(31)24-10-9-23(34-24)17-7-8-21-22(15-17)33-13-12-32-21/h1-11,14-15H,12-13,16H2,(H,28,30)(H,29,31)
InChIKeyZSFQOCYYLLTOAQ-UHFFFAOYSA-N
XLogP4.76
TPSA89.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.54
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethyl-N-[3-(pyridin-2-ylmethylcarbamoyl)phenyl]pyrrole-3-carboxamide
CID 55963359
N-tert-butyl-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(pyridin-2-ylmethyl)thiophene-2-carboxamide
CID 86806984
3-acetamido-N-(pyridin-2-ylmethyl)benzamide
CID 13177095
5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[3-(2-methoxyethoxy)phenyl]thiophene-2-carboxamide
CID 55879229
5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(3-pyrazol-1-ylphenyl)thiophene-2-carboxamide
CID 55765795
5-(4-fluorophenyl)-N-(pyridin-2-ylmethyl)thiophene-2-carboxamide
CID 32977659
N-[3-(pyridin-2-ylmethylcarbamoyl)phenyl]furan-2-carboxamide
CID 17297031
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(pyridin-2-ylmethylamino)pyridine-4-carboxamide
CID 109171786
3-(cyclopropylcarbamoylamino)-N-(pyridin-2-ylmethyl)benzamide
CID 47041310
N-(pyridin-2-ylmethyl)-3-(pyrimidin-2-ylamino)benzamide
CID 31860864
2,5-dimethoxy-N-[3-(pyridin-2-ylmethylcarbamoyl)phenyl]benzamide
CID 55783848
N-(1,3-benzothiazol-2-ylmethyl)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophene-2-carboxamide
CID 112765317

Frequently Asked Questions

What is the IUPAC name of 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[3-(pyridin-2-ylmethylcarbamoyl)phenyl]thiophene-2-carboxamide?
The IUPAC name of 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[3-(pyridin-2-ylmethylcarbamoyl)phenyl]thiophene-2-carboxamide (CID 55783841) is 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[3-(pyridin-2-ylmethylcarbamoyl)phenyl]thiophene-2-carboxamide.
What is the SMILES notation for 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[3-(pyridin-2-ylmethylcarbamoyl)phenyl]thiophene-2-carboxamide?
The canonical SMILES for 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[3-(pyridin-2-ylmethylcarbamoyl)phenyl]thiophene-2-carboxamide is O=C(NCc1ccccn1)c1cccc(NC(=O)c2ccc(-c3ccc4c(c3)OCCO4)s2)c1.
What is the InChIKey of 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[3-(pyridin-2-ylmethylcarbamoyl)phenyl]thiophene-2-carboxamide?
The InChIKey is ZSFQOCYYLLTOAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21N3O4S/c30-25(28-16-20-5-1-2-11-27-20)18-4-3-6-19(14-18)29-26(31)24-10-9-23(34-24)17-7-8-21-22(15-17)33-13-12-32-21/h1-11,14-15H,12-13,16H2,(H,28,30)(H,29,31).
What are the key properties of 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[3-(pyridin-2-ylmethylcarbamoyl)phenyl]thiophene-2-carboxamide?
5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[3-(pyridin-2-ylmethylcarbamoyl)phenyl]thiophene-2-carboxamide has a molecular weight of 471.54 g/mol, XLogP of 4.76, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[3-(pyridin-2-ylmethylcarbamoyl)phenyl]thiophene-2-carboxamide is sourced from PubChem (CID 55783841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).