N-[2-methoxy-5-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]-5-(4-methyl-2-nitrophenyl)furan-2-carboxamide

C22H16N6O5S — CID 17163093

IUPACN-[2-methoxy-5-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]-5-(4-methyl-2-nitrophenyl)furan-2-carboxamide
SMILESCOc1ccc(-c2nn3cnnc3s2)cc1NC(=O)c1ccc(-c2ccc(C)cc2[N+](=O)[O-])o1
InChIInChI=1S/C22H16N6O5S/c1-12-3-5-14(16(9-12)28(30)31)17-7-8-19(33-17)20(29)24-15-10-13(4-6-18(15)32-2)21-26-27-11-23-25-22(27)34-21/h3-11H,1-2H3,(H,24,29)
InChIKeyQNMUDGJIGRSIQC-UHFFFAOYSA-N
MW476.47 g/mol
LogP4.59
Rot. Bonds6

About N-[2-methoxy-5-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]-5-(4-methyl-2-nitrophenyl)furan-2-carboxamide

N-[2-methoxy-5-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]-5-(4-methyl-2-nitrophenyl)furan-2-carboxamide (PubChem CID 17163093) has the molecular formula C22H16N6O5S and a molecular weight of 476.47 g/mol. Its IUPAC name is N-[2-methoxy-5-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]-5-(4-methyl-2-nitrophenyl)furan-2-carboxamide.

Molecular Properties

Compound NameN-[2-methoxy-5-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]-5-(4-methyl-2-nitrophenyl)furan-2-carboxamide
PubChem CID17163093
Molecular FormulaC22H16N6O5S
Molecular Weight476.47 g/mol
Exact Mass476.09
IUPAC NameN-[2-methoxy-5-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]-5-(4-methyl-2-nitrophenyl)furan-2-carboxamide
SMILESCOc1ccc(-c2nn3cnnc3s2)cc1NC(=O)c1ccc(-c2ccc(C)cc2[N+](=O)[O-])o1
InChIInChI=1S/C22H16N6O5S/c1-12-3-5-14(16(9-12)28(30)31)17-7-8-19(33-17)20(29)24-15-10-13(4-6-18(15)32-2)21-26-27-11-23-25-22(27)34-21/h3-11H,1-2H3,(H,24,29)
InChIKeyQNMUDGJIGRSIQC-UHFFFAOYSA-N
XLogP4.59
TPSA137.69 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.47
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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-[2-methoxy-5-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]-2-phenylacetamide
CID 17163051
4-iodo-N-[2-methoxy-5-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]benzamide
CID 17162983
N-[2-methoxy-5-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]propanamide
CID 17163024
N-[2-methoxy-5-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]-4-propan-2-ylbenzamide
CID 17162969
(E)-3-[5-(2,4-dichlorophenyl)furan-2-yl]-N-[2-methoxy-5-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]prop-2-enamide
CID 17163080
5-(3,4-dichlorophenyl)-N-[2-methoxy-5-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]furan-2-carboxamide
CID 17078857
5-bromo-N-[2-methoxy-5-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]pyridine-3-carboxamide
CID 17163066
2,3-dichloro-N-[2-methoxy-5-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]benzamide
CID 17162984
N-(2-methoxy-5-methylphenyl)-5-nitrofuran-2-carboxamide
CID 878122
N-[2-methoxy-5-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]pentanamide
CID 17163026
N-[2-methoxy-5-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]-2-phenoxyacetamide
CID 17163102
N-[2-(4-ethylphenyl)-6-methylbenzotriazol-5-yl]-5-(4-methyl-2-nitrophenyl)furan-2-carboxamide
CID 17220508

Frequently Asked Questions

What is the IUPAC name of N-[2-methoxy-5-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]-5-(4-methyl-2-nitrophenyl)furan-2-carboxamide?
The IUPAC name of N-[2-methoxy-5-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]-5-(4-methyl-2-nitrophenyl)furan-2-carboxamide (CID 17163093) is N-[2-methoxy-5-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]-5-(4-methyl-2-nitrophenyl)furan-2-carboxamide.
What is the SMILES notation for N-[2-methoxy-5-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]-5-(4-methyl-2-nitrophenyl)furan-2-carboxamide?
The canonical SMILES for N-[2-methoxy-5-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]-5-(4-methyl-2-nitrophenyl)furan-2-carboxamide is COc1ccc(-c2nn3cnnc3s2)cc1NC(=O)c1ccc(-c2ccc(C)cc2[N+](=O)[O-])o1.
What is the InChIKey of N-[2-methoxy-5-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]-5-(4-methyl-2-nitrophenyl)furan-2-carboxamide?
The InChIKey is QNMUDGJIGRSIQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16N6O5S/c1-12-3-5-14(16(9-12)28(30)31)17-7-8-19(33-17)20(29)24-15-10-13(4-6-18(15)32-2)21-26-27-11-23-25-22(27)34-21/h3-11H,1-2H3,(H,24,29).
What are the key properties of N-[2-methoxy-5-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]-5-(4-methyl-2-nitrophenyl)furan-2-carboxamide?
N-[2-methoxy-5-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]-5-(4-methyl-2-nitrophenyl)furan-2-carboxamide has a molecular weight of 476.47 g/mol, XLogP of 4.59, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-methoxy-5-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]-5-(4-methyl-2-nitrophenyl)furan-2-carboxamide is sourced from PubChem (CID 17163093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).