N-[5-[(4-methylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]-5-(2-nitrophenyl)furan-2-carboxamide

C21H16N4O5S — CID 11080607

IUPACN-[5-[(4-methylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]-5-(2-nitrophenyl)furan-2-carboxamide
SMILESCc1ccc(OCc2nnc(NC(=O)c3ccc(-c4ccccc4[N+](=O)[O-])o3)s2)cc1
InChIInChI=1S/C21H16N4O5S/c1-13-6-8-14(9-7-13)29-12-19-23-24-21(31-19)22-20(26)18-11-10-17(30-18)15-4-2-3-5-16(15)25(27)28/h2-11H,12H2,1H3,(H,22,24,26)
InChIKeyWHSLJCBEERGZEL-UHFFFAOYSA-N
MW436.45 g/mol
LogP4.85
Rot. Bonds7

About N-[5-[(4-methylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]-5-(2-nitrophenyl)furan-2-carboxamide

N-[5-[(4-methylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]-5-(2-nitrophenyl)furan-2-carboxamide (PubChem CID 11080607) has the molecular formula C21H16N4O5S and a molecular weight of 436.45 g/mol. Its IUPAC name is N-[5-[(4-methylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]-5-(2-nitrophenyl)furan-2-carboxamide.

Molecular Properties

Compound NameN-[5-[(4-methylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]-5-(2-nitrophenyl)furan-2-carboxamide
PubChem CID11080607
Molecular FormulaC21H16N4O5S
Molecular Weight436.45 g/mol
Exact Mass436.08
IUPAC NameN-[5-[(4-methylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]-5-(2-nitrophenyl)furan-2-carboxamide
SMILESCc1ccc(OCc2nnc(NC(=O)c3ccc(-c4ccccc4[N+](=O)[O-])o3)s2)cc1
InChIInChI=1S/C21H16N4O5S/c1-13-6-8-14(9-7-13)29-12-19-23-24-21(31-19)22-20(26)18-11-10-17(30-18)15-4-2-3-5-16(15)25(27)28/h2-11H,12H2,1H3,(H,22,24,26)
InChIKeyWHSLJCBEERGZEL-UHFFFAOYSA-N
XLogP4.85
TPSA120.39 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.45
LogP ≤ 54.85
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-[(4-methylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]-2-nitrobenzenesulfonamide
CID 46741041
N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-5-(4-methoxy-2-nitrophenyl)furan-2-carboxamide
CID 43840707
N-[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]-5-(2-nitrophenyl)furan-2-carboxamide
CID 2953584
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-5-(4-nitrophenyl)furan-2-carboxamide
CID 5262182
1-(4-methylphenyl)-3-[5-(phenoxymethyl)-1,3,4-thiadiazol-2-yl]urea
CID 811272
N-(4-acetamidophenyl)-5-(2-nitrophenyl)furan-2-carboxamide
CID 17426635
N-[5-[(4-methylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]-2-[4-[2-[[5-[(4-methylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]amino]-2-oxoethoxy]phenoxy]acetamide
CID 11734868
2-cyano-3-[5-(4-ethoxy-2-nitrophenyl)furan-2-yl]-N-[5-[(3-methylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]prop-2-enamide
CID 171333522
N-[5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-methyl-3-nitrobenzamide
CID 1326597
ethyl 4-[[5-(2-nitrophenyl)furan-2-carbonyl]amino]benzoate
CID 1347194
4-methyl-N-[5-[(3-methylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 858227
N-[5-(phenoxymethyl)-1,3,4-thiadiazol-2-yl]-2-phenylacetamide
CID 805078

Frequently Asked Questions

What is the IUPAC name of N-[5-[(4-methylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]-5-(2-nitrophenyl)furan-2-carboxamide?
The IUPAC name of N-[5-[(4-methylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]-5-(2-nitrophenyl)furan-2-carboxamide (CID 11080607) is N-[5-[(4-methylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]-5-(2-nitrophenyl)furan-2-carboxamide.
What is the SMILES notation for N-[5-[(4-methylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]-5-(2-nitrophenyl)furan-2-carboxamide?
The canonical SMILES for N-[5-[(4-methylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]-5-(2-nitrophenyl)furan-2-carboxamide is Cc1ccc(OCc2nnc(NC(=O)c3ccc(-c4ccccc4[N+](=O)[O-])o3)s2)cc1.
What is the InChIKey of N-[5-[(4-methylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]-5-(2-nitrophenyl)furan-2-carboxamide?
The InChIKey is WHSLJCBEERGZEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N4O5S/c1-13-6-8-14(9-7-13)29-12-19-23-24-21(31-19)22-20(26)18-11-10-17(30-18)15-4-2-3-5-16(15)25(27)28/h2-11H,12H2,1H3,(H,22,24,26).
What are the key properties of N-[5-[(4-methylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]-5-(2-nitrophenyl)furan-2-carboxamide?
N-[5-[(4-methylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]-5-(2-nitrophenyl)furan-2-carboxamide has a molecular weight of 436.45 g/mol, XLogP of 4.85, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(4-methylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]-5-(2-nitrophenyl)furan-2-carboxamide is sourced from PubChem (CID 11080607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).