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

C25H24N4O6S — CID 59823763

IUPAC2-[4-[[furan-2-ylmethyl-[[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]amino]methyl]phenyl]sulfanyl-2-methylpropanoic acid
SMILESCC(C)(Sc1ccc(CN(Cc2ccco2)Cc2nc(-c3ccc([N+](=O)[O-])cc3)no2)cc1)C(=O)O
InChIInChI=1S/C25H24N4O6S/c1-25(2,24(30)31)36-21-11-5-17(6-12-21)14-28(15-20-4-3-13-34-20)16-22-26-23(27-35-22)18-7-9-19(10-8-18)29(32)33/h3-13H,14-16H2,1-2H3,(H,30,31)
InChIKeyRQFNTBQSCSBYIB-UHFFFAOYSA-N
MW508.56 g/mol
LogP5.40
Rot. Bonds11

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

2-[4-[[furan-2-ylmethyl-[[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]amino]methyl]phenyl]sulfanyl-2-methylpropanoic acid (PubChem CID 59823763) has the molecular formula C25H24N4O6S and a molecular weight of 508.56 g/mol. Its IUPAC name is 2-[4-[[furan-2-ylmethyl-[[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]amino]methyl]phenyl]sulfanyl-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[4-[[furan-2-ylmethyl-[[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]amino]methyl]phenyl]sulfanyl-2-methylpropanoic acid
PubChem CID59823763
Molecular FormulaC25H24N4O6S
Molecular Weight508.56 g/mol
Exact Mass508.14
IUPAC Name2-[4-[[furan-2-ylmethyl-[[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]amino]methyl]phenyl]sulfanyl-2-methylpropanoic acid
SMILESCC(C)(Sc1ccc(CN(Cc2ccco2)Cc2nc(-c3ccc([N+](=O)[O-])cc3)no2)cc1)C(=O)O
InChIInChI=1S/C25H24N4O6S/c1-25(2,24(30)31)36-21-11-5-17(6-12-21)14-28(15-20-4-3-13-34-20)16-22-26-23(27-35-22)18-7-9-19(10-8-18)29(32)33/h3-13H,14-16H2,1-2H3,(H,30,31)
InChIKeyRQFNTBQSCSBYIB-UHFFFAOYSA-N
XLogP5.40
TPSA135.74 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.56
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[furan-2-ylmethyl-[[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]amino]methyl]phenyl]sulfanyl-2-methylpropanoic acid?
The IUPAC name of 2-[4-[[furan-2-ylmethyl-[[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]amino]methyl]phenyl]sulfanyl-2-methylpropanoic acid (CID 59823763) is 2-[4-[[furan-2-ylmethyl-[[3-(4-nitrophenyl)-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-[[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]amino]methyl]phenyl]sulfanyl-2-methylpropanoic acid?
The canonical SMILES for 2-[4-[[furan-2-ylmethyl-[[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]amino]methyl]phenyl]sulfanyl-2-methylpropanoic acid is CC(C)(Sc1ccc(CN(Cc2ccco2)Cc2nc(-c3ccc([N+](=O)[O-])cc3)no2)cc1)C(=O)O.
What is the InChIKey of 2-[4-[[furan-2-ylmethyl-[[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]amino]methyl]phenyl]sulfanyl-2-methylpropanoic acid?
The InChIKey is RQFNTBQSCSBYIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4O6S/c1-25(2,24(30)31)36-21-11-5-17(6-12-21)14-28(15-20-4-3-13-34-20)16-22-26-23(27-35-22)18-7-9-19(10-8-18)29(32)33/h3-13H,14-16H2,1-2H3,(H,30,31).
What are the key properties of 2-[4-[[furan-2-ylmethyl-[[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]amino]methyl]phenyl]sulfanyl-2-methylpropanoic acid?
2-[4-[[furan-2-ylmethyl-[[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]amino]methyl]phenyl]sulfanyl-2-methylpropanoic acid has a molecular weight of 508.56 g/mol, XLogP of 5.40, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[furan-2-ylmethyl-[[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]amino]methyl]phenyl]sulfanyl-2-methylpropanoic acid is sourced from PubChem (CID 59823763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).