3-(furan-2-yl)-N-[4-(5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocin-3-yl)phenyl]propanamide

C21H24N4O2 — CID 17410341

IUPAC3-(furan-2-yl)-N-[4-(5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocin-3-yl)phenyl]propanamide
SMILESO=C(CCc1ccco1)Nc1ccc(-c2nnc3n2CCCCCC3)cc1
InChIInChI=1S/C21H24N4O2/c26-20(13-12-18-6-5-15-27-18)22-17-10-8-16(9-11-17)21-24-23-19-7-3-1-2-4-14-25(19)21/h5-6,8-11,15H,1-4,7,12-14H2,(H,22,26)
InChIKeyZPPDOMGJTFGXGP-UHFFFAOYSA-N
MW364.45 g/mol
LogP4.23
Rot. Bonds5

About 3-(furan-2-yl)-N-[4-(5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocin-3-yl)phenyl]propanamide

3-(furan-2-yl)-N-[4-(5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocin-3-yl)phenyl]propanamide (PubChem CID 17410341) has the molecular formula C21H24N4O2 and a molecular weight of 364.45 g/mol. Its IUPAC name is 3-(furan-2-yl)-N-[4-(5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocin-3-yl)phenyl]propanamide.

Molecular Properties

Compound Name3-(furan-2-yl)-N-[4-(5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocin-3-yl)phenyl]propanamide
PubChem CID17410341
Molecular FormulaC21H24N4O2
Molecular Weight364.45 g/mol
Exact Mass364.19
IUPAC Name3-(furan-2-yl)-N-[4-(5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocin-3-yl)phenyl]propanamide
SMILESO=C(CCc1ccco1)Nc1ccc(-c2nnc3n2CCCCCC3)cc1
InChIInChI=1S/C21H24N4O2/c26-20(13-12-18-6-5-15-27-18)22-17-10-8-16(9-11-17)21-24-23-19-7-3-1-2-4-14-25(19)21/h5-6,8-11,15H,1-4,7,12-14H2,(H,22,26)
InChIKeyZPPDOMGJTFGXGP-UHFFFAOYSA-N
XLogP4.23
TPSA72.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.45
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(furan-2-yl)-N-[4-(5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocin-3-yl)phenyl]propanamide?
The IUPAC name of 3-(furan-2-yl)-N-[4-(5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocin-3-yl)phenyl]propanamide (CID 17410341) is 3-(furan-2-yl)-N-[4-(5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocin-3-yl)phenyl]propanamide.
What is the SMILES notation for 3-(furan-2-yl)-N-[4-(5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocin-3-yl)phenyl]propanamide?
The canonical SMILES for 3-(furan-2-yl)-N-[4-(5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocin-3-yl)phenyl]propanamide is O=C(CCc1ccco1)Nc1ccc(-c2nnc3n2CCCCCC3)cc1.
What is the InChIKey of 3-(furan-2-yl)-N-[4-(5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocin-3-yl)phenyl]propanamide?
The InChIKey is ZPPDOMGJTFGXGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O2/c26-20(13-12-18-6-5-15-27-18)22-17-10-8-16(9-11-17)21-24-23-19-7-3-1-2-4-14-25(19)21/h5-6,8-11,15H,1-4,7,12-14H2,(H,22,26).
What are the key properties of 3-(furan-2-yl)-N-[4-(5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocin-3-yl)phenyl]propanamide?
3-(furan-2-yl)-N-[4-(5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocin-3-yl)phenyl]propanamide has a molecular weight of 364.45 g/mol, XLogP of 4.23, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(furan-2-yl)-N-[4-(5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocin-3-yl)phenyl]propanamide is sourced from PubChem (CID 17410341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).