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

C22H16ClN5O2S — CID 50811081

IUPAC5-(3-chloro-4-methylphenyl)-N-[[4-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methyl]furan-2-carboxamide
SMILESCc1ccc(-c2ccc(C(=O)NCc3ccc(-c4nn5cnnc5s4)cc3)o2)cc1Cl
InChIInChI=1S/C22H16ClN5O2S/c1-13-2-5-16(10-17(13)23)18-8-9-19(30-18)20(29)24-11-14-3-6-15(7-4-14)21-27-28-12-25-26-22(28)31-21/h2-10,12H,11H2,1H3,(H,24,29)
InChIKeyKGGISEVZFOBHCU-UHFFFAOYSA-N
MW449.92 g/mol
LogP5.00
Rot. Bonds5

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

5-(3-chloro-4-methylphenyl)-N-[[4-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methyl]furan-2-carboxamide (PubChem CID 50811081) has the molecular formula C22H16ClN5O2S and a molecular weight of 449.92 g/mol. Its IUPAC name is 5-(3-chloro-4-methylphenyl)-N-[[4-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methyl]furan-2-carboxamide.

Molecular Properties

Compound Name5-(3-chloro-4-methylphenyl)-N-[[4-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methyl]furan-2-carboxamide
PubChem CID50811081
Molecular FormulaC22H16ClN5O2S
Molecular Weight449.92 g/mol
Exact Mass449.07
IUPAC Name5-(3-chloro-4-methylphenyl)-N-[[4-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methyl]furan-2-carboxamide
SMILESCc1ccc(-c2ccc(C(=O)NCc3ccc(-c4nn5cnnc5s4)cc3)o2)cc1Cl
InChIInChI=1S/C22H16ClN5O2S/c1-13-2-5-16(10-17(13)23)18-8-9-19(30-18)20(29)24-11-14-3-6-15(7-4-14)21-27-28-12-25-26-22(28)31-21/h2-10,12H,11H2,1H3,(H,24,29)
InChIKeyKGGISEVZFOBHCU-UHFFFAOYSA-N
XLogP5.00
TPSA85.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.92
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-chloro-N-[[4-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methyl]benzamide
CID 50810862
4-methyl-N-[[4-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methyl]benzamide
CID 17027405
5-(3-chlorophenyl)-N-[4-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]furan-2-carboxamide
CID 5032752
5-(3-chlorophenyl)-N-[[4-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methyl]furan-2-carboxamide
CID 17018517
3,4,5-trimethoxy-N-[[4-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methyl]benzamide
CID 25247144
5-(3-chloro-4-methylphenyl)-N-[[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]furan-2-carboxamide
CID 17115807
5-(3-chloro-4-methylphenyl)furan-2-carboxylic acid
CID 921170
2-[2-chloro-4-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]-N,N-dimethylacetamide
CID 50850480
4-[[5-(3-chloro-4-methylphenyl)furan-2-carbonyl]amino]benzoic acid
CID 28914790
5-(3-chloro-4-methylphenyl)-N-[[2-(2-methylpropyl)tetrazol-5-yl]carbamothioyl]furan-2-carboxamide
CID 22777137
3-chloro-N-[[4-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methylcarbamothioyl]-4-methylbenzamide
CID 17102954
5-(3-hydroxyphenyl)-N-[(4-methylphenyl)methyl]furan-2-carboxamide
CID 142532375

Frequently Asked Questions

What is the IUPAC name of 5-(3-chloro-4-methylphenyl)-N-[[4-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methyl]furan-2-carboxamide?
The IUPAC name of 5-(3-chloro-4-methylphenyl)-N-[[4-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methyl]furan-2-carboxamide (CID 50811081) is 5-(3-chloro-4-methylphenyl)-N-[[4-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methyl]furan-2-carboxamide.
What is the SMILES notation for 5-(3-chloro-4-methylphenyl)-N-[[4-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methyl]furan-2-carboxamide?
The canonical SMILES for 5-(3-chloro-4-methylphenyl)-N-[[4-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methyl]furan-2-carboxamide is Cc1ccc(-c2ccc(C(=O)NCc3ccc(-c4nn5cnnc5s4)cc3)o2)cc1Cl.
What is the InChIKey of 5-(3-chloro-4-methylphenyl)-N-[[4-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methyl]furan-2-carboxamide?
The InChIKey is KGGISEVZFOBHCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClN5O2S/c1-13-2-5-16(10-17(13)23)18-8-9-19(30-18)20(29)24-11-14-3-6-15(7-4-14)21-27-28-12-25-26-22(28)31-21/h2-10,12H,11H2,1H3,(H,24,29).
What are the key properties of 5-(3-chloro-4-methylphenyl)-N-[[4-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methyl]furan-2-carboxamide?
5-(3-chloro-4-methylphenyl)-N-[[4-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methyl]furan-2-carboxamide has a molecular weight of 449.92 g/mol, XLogP of 5.00, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-chloro-4-methylphenyl)-N-[[4-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methyl]furan-2-carboxamide is sourced from PubChem (CID 50811081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).