4,5-bis(1,3-benzodioxol-5-yl)-N-(pyridin-4-ylmethyl)furan-2-carboxamide

C25H18N2O6 — CID 155202227

IUPAC4,5-bis(1,3-benzodioxol-5-yl)-N-(pyridin-4-ylmethyl)furan-2-carboxamide
SMILESO=C(NCc1ccncc1)c1cc(-c2ccc3c(c2)OCO3)c(-c2ccc3c(c2)OCO3)o1
InChIInChI=1S/C25H18N2O6/c28-25(27-12-15-5-7-26-8-6-15)23-11-18(16-1-3-19-21(9-16)31-13-29-19)24(33-23)17-2-4-20-22(10-17)32-14-30-20/h1-11H,12-14H2,(H,27,28)
InChIKeyMNUWKDIZZYAFJL-UHFFFAOYSA-N
MW442.43 g/mol
LogP4.40
Rot. Bonds5

About 4,5-bis(1,3-benzodioxol-5-yl)-N-(pyridin-4-ylmethyl)furan-2-carboxamide

4,5-bis(1,3-benzodioxol-5-yl)-N-(pyridin-4-ylmethyl)furan-2-carboxamide (PubChem CID 155202227) has the molecular formula C25H18N2O6 and a molecular weight of 442.43 g/mol. Its IUPAC name is 4,5-bis(1,3-benzodioxol-5-yl)-N-(pyridin-4-ylmethyl)furan-2-carboxamide.

Molecular Properties

Compound Name4,5-bis(1,3-benzodioxol-5-yl)-N-(pyridin-4-ylmethyl)furan-2-carboxamide
PubChem CID155202227
Molecular FormulaC25H18N2O6
Molecular Weight442.43 g/mol
Exact Mass442.12
IUPAC Name4,5-bis(1,3-benzodioxol-5-yl)-N-(pyridin-4-ylmethyl)furan-2-carboxamide
SMILESO=C(NCc1ccncc1)c1cc(-c2ccc3c(c2)OCO3)c(-c2ccc3c(c2)OCO3)o1
InChIInChI=1S/C25H18N2O6/c28-25(27-12-15-5-7-26-8-6-15)23-11-18(16-1-3-19-21(9-16)31-13-29-19)24(33-23)17-2-4-20-22(10-17)32-14-30-20/h1-11H,12-14H2,(H,27,28)
InChIKeyMNUWKDIZZYAFJL-UHFFFAOYSA-N
XLogP4.40
TPSA92.05 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.43
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4,5-bis(1,3-benzodioxol-5-yl)-N-(pyridin-4-ylmethyl)furan-2-carboxamide?
The IUPAC name of 4,5-bis(1,3-benzodioxol-5-yl)-N-(pyridin-4-ylmethyl)furan-2-carboxamide (CID 155202227) is 4,5-bis(1,3-benzodioxol-5-yl)-N-(pyridin-4-ylmethyl)furan-2-carboxamide.
What is the SMILES notation for 4,5-bis(1,3-benzodioxol-5-yl)-N-(pyridin-4-ylmethyl)furan-2-carboxamide?
The canonical SMILES for 4,5-bis(1,3-benzodioxol-5-yl)-N-(pyridin-4-ylmethyl)furan-2-carboxamide is O=C(NCc1ccncc1)c1cc(-c2ccc3c(c2)OCO3)c(-c2ccc3c(c2)OCO3)o1.
What is the InChIKey of 4,5-bis(1,3-benzodioxol-5-yl)-N-(pyridin-4-ylmethyl)furan-2-carboxamide?
The InChIKey is MNUWKDIZZYAFJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18N2O6/c28-25(27-12-15-5-7-26-8-6-15)23-11-18(16-1-3-19-21(9-16)31-13-29-19)24(33-23)17-2-4-20-22(10-17)32-14-30-20/h1-11H,12-14H2,(H,27,28).
What are the key properties of 4,5-bis(1,3-benzodioxol-5-yl)-N-(pyridin-4-ylmethyl)furan-2-carboxamide?
4,5-bis(1,3-benzodioxol-5-yl)-N-(pyridin-4-ylmethyl)furan-2-carboxamide has a molecular weight of 442.43 g/mol, XLogP of 4.40, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-bis(1,3-benzodioxol-5-yl)-N-(pyridin-4-ylmethyl)furan-2-carboxamide is sourced from PubChem (CID 155202227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).