[1-[[5-[4-(dimethylamino)phenyl]furan-2-carbonyl]amino]-2-[3-fluoro-4-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]ethyl] formate

C31H27FN4O5 — CID 58032269

IUPAC[1-[[5-[4-(dimethylamino)phenyl]furan-2-carbonyl]amino]-2-[3-fluoro-4-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]ethyl] formate
SMILESCc1ccc(-c2nc(-c3ccc(CC(NC(=O)c4ccc(-c5ccc(N(C)C)cc5)o4)OC=O)cc3F)no2)cc1
InChIInChI=1S/C31H27FN4O5/c1-19-4-7-22(8-5-19)31-34-29(35-41-31)24-13-6-20(16-25(24)32)17-28(39-18-37)33-30(38)27-15-14-26(40-27)21-9-11-23(12-10-21)36(2)3/h4-16,18,28H,17H2,1-3H3,(H,33,38)
InChIKeyOHGSDAQMZSUQRU-UHFFFAOYSA-N
MW554.58 g/mol
LogP5.65
Rot. Bonds10

About [1-[[5-[4-(dimethylamino)phenyl]furan-2-carbonyl]amino]-2-[3-fluoro-4-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]ethyl] formate

[1-[[5-[4-(dimethylamino)phenyl]furan-2-carbonyl]amino]-2-[3-fluoro-4-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]ethyl] formate (PubChem CID 58032269) has the molecular formula C31H27FN4O5 and a molecular weight of 554.58 g/mol. Its IUPAC name is [1-[[5-[4-(dimethylamino)phenyl]furan-2-carbonyl]amino]-2-[3-fluoro-4-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]ethyl] formate.

Molecular Properties

Compound Name[1-[[5-[4-(dimethylamino)phenyl]furan-2-carbonyl]amino]-2-[3-fluoro-4-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]ethyl] formate
PubChem CID58032269
Molecular FormulaC31H27FN4O5
Molecular Weight554.58 g/mol
Exact Mass554.20
IUPAC Name[1-[[5-[4-(dimethylamino)phenyl]furan-2-carbonyl]amino]-2-[3-fluoro-4-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]ethyl] formate
SMILESCc1ccc(-c2nc(-c3ccc(CC(NC(=O)c4ccc(-c5ccc(N(C)C)cc5)o4)OC=O)cc3F)no2)cc1
InChIInChI=1S/C31H27FN4O5/c1-19-4-7-22(8-5-19)31-34-29(35-41-31)24-13-6-20(16-25(24)32)17-28(39-18-37)33-30(38)27-15-14-26(40-27)21-9-11-23(12-10-21)36(2)3/h4-16,18,28H,17H2,1-3H3,(H,33,38)
InChIKeyOHGSDAQMZSUQRU-UHFFFAOYSA-N
XLogP5.65
TPSA110.70 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.58
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze [1-[[5-[4-(dimethylamino)phenyl]furan-2-carbonyl]amino]-2-[3-fluoro-4-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]ethyl] formate with MolForge

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Related Compounds

N-(4-{5-[(4-propylphenoxy)methyl]-1,2,4-oxadiazol-3-yl}phenyl)-2-furamide
CID 1292336
N-{4-[5-(2-phenylethyl)-1,2,4-oxadiazol-3-yl]phenyl}-2-furamide
CID 3237564
1-(furan-2-ylmethyl)-N-[4-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]phenyl]-5-oxopyrrolidine-3-carboxamide
CID 165117358
N-[(Furan-2-YL)methyl]-4-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-YL]-2-nitroaniline
CID 16016330
N-{4-[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]phenyl}-2-furamide
CID 674571
3-{4-[5-(4-tert-Butoxycarbonylamino-phenyl)-[1,2,4]oxadiazol-3-yl]-3-fluoro-phenyl}-2-[(5-p-tolyl-furan-2-carbonyl)-amino]-propionic acid
CID 53374510
N-{4-[5-(4-methyl-3-nitrophenyl)-1,2,4-oxadiazol-3-yl]phenyl}furan-2-carboxamide
CID 1271519
N-(2-{4-[3-(4-Acetamidophenyl)-1,2,4-oxadiazol-5-YL]piperidin-1-YL}-2-oxoethyl)furan-2-carboxamide
CID 53130347
N-(4-{5-[1-(Furan-2-carbonyl)piperidin-4-YL]-1,2,4-oxadiazol-3-YL}phenyl)acetamide
CID 53130374
N-[4-[5-[1-(furan-2-carbonyl)piperidin-3-yl]-1,2,4-oxadiazol-3-yl]phenyl]acetamide
CID 53130423
Benzyl (2-((2-((3-(furan-2-yl)-1,2,4-oxadiazol-5-yl)methyl)phenyl)amino)-2-oxoethyl)carbamate
CID 86263841
N-{4-[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]phenyl}-2-furamide
CID 797656

Frequently Asked Questions

What is the IUPAC name of [1-[[5-[4-(dimethylamino)phenyl]furan-2-carbonyl]amino]-2-[3-fluoro-4-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]ethyl] formate?
The IUPAC name of [1-[[5-[4-(dimethylamino)phenyl]furan-2-carbonyl]amino]-2-[3-fluoro-4-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]ethyl] formate (CID 58032269) is [1-[[5-[4-(dimethylamino)phenyl]furan-2-carbonyl]amino]-2-[3-fluoro-4-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]ethyl] formate.
What is the SMILES notation for [1-[[5-[4-(dimethylamino)phenyl]furan-2-carbonyl]amino]-2-[3-fluoro-4-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]ethyl] formate?
The canonical SMILES for [1-[[5-[4-(dimethylamino)phenyl]furan-2-carbonyl]amino]-2-[3-fluoro-4-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]ethyl] formate is Cc1ccc(-c2nc(-c3ccc(CC(NC(=O)c4ccc(-c5ccc(N(C)C)cc5)o4)OC=O)cc3F)no2)cc1.
What is the InChIKey of [1-[[5-[4-(dimethylamino)phenyl]furan-2-carbonyl]amino]-2-[3-fluoro-4-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]ethyl] formate?
The InChIKey is OHGSDAQMZSUQRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27FN4O5/c1-19-4-7-22(8-5-19)31-34-29(35-41-31)24-13-6-20(16-25(24)32)17-28(39-18-37)33-30(38)27-15-14-26(40-27)21-9-11-23(12-10-21)36(2)3/h4-16,18,28H,17H2,1-3H3,(H,33,38).
What are the key properties of [1-[[5-[4-(dimethylamino)phenyl]furan-2-carbonyl]amino]-2-[3-fluoro-4-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]ethyl] formate?
[1-[[5-[4-(dimethylamino)phenyl]furan-2-carbonyl]amino]-2-[3-fluoro-4-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]ethyl] formate has a molecular weight of 554.58 g/mol, XLogP of 5.65, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[5-[4-(dimethylamino)phenyl]furan-2-carbonyl]amino]-2-[3-fluoro-4-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]ethyl] formate is sourced from PubChem (CID 58032269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).