2-[4-[[furan-2-ylmethyl-[(2-methyl-3-pyridin-4-yl-3H-1,2,4-oxadiazol-5-yl)methyl]amino]methyl]phenyl]sulfanyl-2-methylpropanoic acid

C25H28N4O4S — CID 143118224

IUPAC2-[4-[[furan-2-ylmethyl-[(2-methyl-3-pyridin-4-yl-3H-1,2,4-oxadiazol-5-yl)methyl]amino]methyl]phenyl]sulfanyl-2-methylpropanoic acid
SMILESCN1OC(CN(Cc2ccc(SC(C)(C)C(=O)O)cc2)Cc2ccco2)=NC1c1ccncc1
InChIInChI=1S/C25H28N4O4S/c1-25(2,24(30)31)34-21-8-6-18(7-9-21)15-29(16-20-5-4-14-32-20)17-22-27-23(28(3)33-22)19-10-12-26-13-11-19/h4-14,23H,15-17H2,1-3H3,(H,30,31)
InChIKeyHJZWHBHCFRHEFB-UHFFFAOYSA-N
MW480.59 g/mol
LogP4.61
Rot. Bonds10

About 2-[4-[[furan-2-ylmethyl-[(2-methyl-3-pyridin-4-yl-3H-1,2,4-oxadiazol-5-yl)methyl]amino]methyl]phenyl]sulfanyl-2-methylpropanoic acid

2-[4-[[furan-2-ylmethyl-[(2-methyl-3-pyridin-4-yl-3H-1,2,4-oxadiazol-5-yl)methyl]amino]methyl]phenyl]sulfanyl-2-methylpropanoic acid (PubChem CID 143118224) has the molecular formula C25H28N4O4S and a molecular weight of 480.59 g/mol. Its IUPAC name is 2-[4-[[furan-2-ylmethyl-[(2-methyl-3-pyridin-4-yl-3H-1,2,4-oxadiazol-5-yl)methyl]amino]methyl]phenyl]sulfanyl-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[4-[[furan-2-ylmethyl-[(2-methyl-3-pyridin-4-yl-3H-1,2,4-oxadiazol-5-yl)methyl]amino]methyl]phenyl]sulfanyl-2-methylpropanoic acid
PubChem CID143118224
Molecular FormulaC25H28N4O4S
Molecular Weight480.59 g/mol
Exact Mass480.18
IUPAC Name2-[4-[[furan-2-ylmethyl-[(2-methyl-3-pyridin-4-yl-3H-1,2,4-oxadiazol-5-yl)methyl]amino]methyl]phenyl]sulfanyl-2-methylpropanoic acid
SMILESCN1OC(CN(Cc2ccc(SC(C)(C)C(=O)O)cc2)Cc2ccco2)=NC1c1ccncc1
InChIInChI=1S/C25H28N4O4S/c1-25(2,24(30)31)34-21-8-6-18(7-9-21)15-29(16-20-5-4-14-32-20)17-22-27-23(28(3)33-22)19-10-12-26-13-11-19/h4-14,23H,15-17H2,1-3H3,(H,30,31)
InChIKeyHJZWHBHCFRHEFB-UHFFFAOYSA-N
XLogP4.61
TPSA91.40 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.59
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[4-[[furan-2-ylmethyl-[(2-methyl-3-pyridin-4-yl-3H-1,2,4-oxadiazol-5-yl)methyl]amino]methyl]phenyl]sulfanyl-2-methylpropanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[furan-2-ylmethyl-[(2-methyl-3-pyridin-4-yl-3H-1,2,4-oxadiazol-5-yl)methyl]amino]methyl]phenyl]sulfanyl-2-methylpropanoic acid?
The IUPAC name of 2-[4-[[furan-2-ylmethyl-[(2-methyl-3-pyridin-4-yl-3H-1,2,4-oxadiazol-5-yl)methyl]amino]methyl]phenyl]sulfanyl-2-methylpropanoic acid (CID 143118224) is 2-[4-[[furan-2-ylmethyl-[(2-methyl-3-pyridin-4-yl-3H-1,2,4-oxadiazol-5-yl)methyl]amino]methyl]phenyl]sulfanyl-2-methylpropanoic acid.
What is the SMILES notation for 2-[4-[[furan-2-ylmethyl-[(2-methyl-3-pyridin-4-yl-3H-1,2,4-oxadiazol-5-yl)methyl]amino]methyl]phenyl]sulfanyl-2-methylpropanoic acid?
The canonical SMILES for 2-[4-[[furan-2-ylmethyl-[(2-methyl-3-pyridin-4-yl-3H-1,2,4-oxadiazol-5-yl)methyl]amino]methyl]phenyl]sulfanyl-2-methylpropanoic acid is CN1OC(CN(Cc2ccc(SC(C)(C)C(=O)O)cc2)Cc2ccco2)=NC1c1ccncc1.
What is the InChIKey of 2-[4-[[furan-2-ylmethyl-[(2-methyl-3-pyridin-4-yl-3H-1,2,4-oxadiazol-5-yl)methyl]amino]methyl]phenyl]sulfanyl-2-methylpropanoic acid?
The InChIKey is HJZWHBHCFRHEFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O4S/c1-25(2,24(30)31)34-21-8-6-18(7-9-21)15-29(16-20-5-4-14-32-20)17-22-27-23(28(3)33-22)19-10-12-26-13-11-19/h4-14,23H,15-17H2,1-3H3,(H,30,31).
What are the key properties of 2-[4-[[furan-2-ylmethyl-[(2-methyl-3-pyridin-4-yl-3H-1,2,4-oxadiazol-5-yl)methyl]amino]methyl]phenyl]sulfanyl-2-methylpropanoic acid?
2-[4-[[furan-2-ylmethyl-[(2-methyl-3-pyridin-4-yl-3H-1,2,4-oxadiazol-5-yl)methyl]amino]methyl]phenyl]sulfanyl-2-methylpropanoic acid has a molecular weight of 480.59 g/mol, XLogP of 4.61, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[furan-2-ylmethyl-[(2-methyl-3-pyridin-4-yl-3H-1,2,4-oxadiazol-5-yl)methyl]amino]methyl]phenyl]sulfanyl-2-methylpropanoic acid is sourced from PubChem (CID 143118224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).