5-nitro-N-[5-[(4-propan-2-ylsulfanylphenyl)methyl]-1,3,4-oxadiazol-2-yl]furan-2-carboxamide

C17H16N4O5S — CID 45497725

IUPAC5-nitro-N-[5-[(4-propan-2-ylsulfanylphenyl)methyl]-1,3,4-oxadiazol-2-yl]furan-2-carboxamide
SMILESCC(C)Sc1ccc(Cc2nnc(NC(=O)c3ccc([N+](=O)[O-])o3)o2)cc1
InChIInChI=1S/C17H16N4O5S/c1-10(2)27-12-5-3-11(4-6-12)9-14-19-20-17(26-14)18-16(22)13-7-8-15(25-13)21(23)24/h3-8,10H,9H2,1-2H3,(H,18,20,22)
InChIKeyRYKFPQVZOXVHTQ-UHFFFAOYSA-N
MW388.41 g/mol
LogP3.91
Rot. Bonds7

About 5-nitro-N-[5-[(4-propan-2-ylsulfanylphenyl)methyl]-1,3,4-oxadiazol-2-yl]furan-2-carboxamide

5-nitro-N-[5-[(4-propan-2-ylsulfanylphenyl)methyl]-1,3,4-oxadiazol-2-yl]furan-2-carboxamide (PubChem CID 45497725) has the molecular formula C17H16N4O5S and a molecular weight of 388.41 g/mol. Its IUPAC name is 5-nitro-N-[5-[(4-propan-2-ylsulfanylphenyl)methyl]-1,3,4-oxadiazol-2-yl]furan-2-carboxamide.

Molecular Properties

Compound Name5-nitro-N-[5-[(4-propan-2-ylsulfanylphenyl)methyl]-1,3,4-oxadiazol-2-yl]furan-2-carboxamide
PubChem CID45497725
Molecular FormulaC17H16N4O5S
Molecular Weight388.41 g/mol
Exact Mass388.08
IUPAC Name5-nitro-N-[5-[(4-propan-2-ylsulfanylphenyl)methyl]-1,3,4-oxadiazol-2-yl]furan-2-carboxamide
SMILESCC(C)Sc1ccc(Cc2nnc(NC(=O)c3ccc([N+](=O)[O-])o3)o2)cc1
InChIInChI=1S/C17H16N4O5S/c1-10(2)27-12-5-3-11(4-6-12)9-14-19-20-17(26-14)18-16(22)13-7-8-15(25-13)21(23)24/h3-8,10H,9H2,1-2H3,(H,18,20,22)
InChIKeyRYKFPQVZOXVHTQ-UHFFFAOYSA-N
XLogP3.91
TPSA124.30 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.41
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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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Related Compounds

N-[5-(2,4-dimethylphenyl)-1,3,4-oxadiazol-2-yl]-5-nitrofuran-2-carboxamide
CID 7244053
N-(5-(2,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl)-5-nitrofuran-2-carboxamide
CID 7244093
N-(5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl)-5-nitrofuran-2-carboxamide
CID 4549834
N-(5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl)-5-nitrofuran-2-carboxamide
CID 5111728
N-(5-(4-methoxybenzyl)-1,3,4-oxadiazol-2-yl)-5-nitrofuran-2-carboxamide
CID 16917859
N-(5-cyclohexyl-1,3,4-oxadiazol-2-yl)-5-nitrofuran-2-carboxamide
CID 41709750
5-nitro-N-(5-(4-(trifluoromethyl)phenyl)-1,3,4-oxadiazol-2-yl)furan-2-carboxamide
CID 43972305
N-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]-5-nitrofuran-2-carboxamide
CID 168284127
5-bromo-N-(5-(4-(methylthio)benzyl)-1,3,4-oxadiazol-2-yl)furan-2-carboxamide
CID 43973973
N-(5-(3,4-dimethylbenzyl)-1,3,4-oxadiazol-2-yl)-5-nitrofuran-2-carboxamide
CID 43974208
N-[5-(3,4-dimethylphenyl)-1,3,4-oxadiazol-2-yl]-5-nitrofuran-2-carboxamide
CID 7655527
N-(5-(4-fluorobenzyl)-1,3,4-oxadiazol-2-yl)-5-nitrofuran-2-carboxamide
CID 16917527

Frequently Asked Questions

What is the IUPAC name of 5-nitro-N-[5-[(4-propan-2-ylsulfanylphenyl)methyl]-1,3,4-oxadiazol-2-yl]furan-2-carboxamide?
The IUPAC name of 5-nitro-N-[5-[(4-propan-2-ylsulfanylphenyl)methyl]-1,3,4-oxadiazol-2-yl]furan-2-carboxamide (CID 45497725) is 5-nitro-N-[5-[(4-propan-2-ylsulfanylphenyl)methyl]-1,3,4-oxadiazol-2-yl]furan-2-carboxamide.
What is the SMILES notation for 5-nitro-N-[5-[(4-propan-2-ylsulfanylphenyl)methyl]-1,3,4-oxadiazol-2-yl]furan-2-carboxamide?
The canonical SMILES for 5-nitro-N-[5-[(4-propan-2-ylsulfanylphenyl)methyl]-1,3,4-oxadiazol-2-yl]furan-2-carboxamide is CC(C)Sc1ccc(Cc2nnc(NC(=O)c3ccc([N+](=O)[O-])o3)o2)cc1.
What is the InChIKey of 5-nitro-N-[5-[(4-propan-2-ylsulfanylphenyl)methyl]-1,3,4-oxadiazol-2-yl]furan-2-carboxamide?
The InChIKey is RYKFPQVZOXVHTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O5S/c1-10(2)27-12-5-3-11(4-6-12)9-14-19-20-17(26-14)18-16(22)13-7-8-15(25-13)21(23)24/h3-8,10H,9H2,1-2H3,(H,18,20,22).
What are the key properties of 5-nitro-N-[5-[(4-propan-2-ylsulfanylphenyl)methyl]-1,3,4-oxadiazol-2-yl]furan-2-carboxamide?
5-nitro-N-[5-[(4-propan-2-ylsulfanylphenyl)methyl]-1,3,4-oxadiazol-2-yl]furan-2-carboxamide has a molecular weight of 388.41 g/mol, XLogP of 3.91, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-N-[5-[(4-propan-2-ylsulfanylphenyl)methyl]-1,3,4-oxadiazol-2-yl]furan-2-carboxamide is sourced from PubChem (CID 45497725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).