3,4,5-trimethoxy-N-[3-(3-propyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]benzamide

C22H23N5O4S — CID 17219540

IUPAC3,4,5-trimethoxy-N-[3-(3-propyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]benzamide
SMILESCCCc1nnc2sc(-c3cccc(NC(=O)c4cc(OC)c(OC)c(OC)c4)c3)nn12
InChIInChI=1S/C22H23N5O4S/c1-5-7-18-24-25-22-27(18)26-21(32-22)13-8-6-9-15(10-13)23-20(28)14-11-16(29-2)19(31-4)17(12-14)30-3/h6,8-12H,5,7H2,1-4H3,(H,23,28)
InChIKeyXJIVICOVIJSKOT-UHFFFAOYSA-N
MW453.52 g/mol
LogP4.08
Rot. Bonds8

About 3,4,5-trimethoxy-N-[3-(3-propyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]benzamide

3,4,5-trimethoxy-N-[3-(3-propyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]benzamide (PubChem CID 17219540) has the molecular formula C22H23N5O4S and a molecular weight of 453.52 g/mol. Its IUPAC name is 3,4,5-trimethoxy-N-[3-(3-propyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]benzamide.

Molecular Properties

Compound Name3,4,5-trimethoxy-N-[3-(3-propyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]benzamide
PubChem CID17219540
Molecular FormulaC22H23N5O4S
Molecular Weight453.52 g/mol
Exact Mass453.15
IUPAC Name3,4,5-trimethoxy-N-[3-(3-propyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]benzamide
SMILESCCCc1nnc2sc(-c3cccc(NC(=O)c4cc(OC)c(OC)c(OC)c4)c3)nn12
InChIInChI=1S/C22H23N5O4S/c1-5-7-18-24-25-22-27(18)26-21(32-22)13-8-6-9-15(10-13)23-20(28)14-11-16(29-2)19(31-4)17(12-14)30-3/h6,8-12H,5,7H2,1-4H3,(H,23,28)
InChIKeyXJIVICOVIJSKOT-UHFFFAOYSA-N
XLogP4.08
TPSA99.87 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.52
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

N-[3-(3-propyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]benzamide
CID 17219502
2,3,4,5,6-pentafluoro-N-[3-(3-propyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]benzamide
CID 17219531
2,2-dimethyl-N-[3-(3-propyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]propanamide
CID 17219550
3-methoxy-N-[4-(3-propyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]benzamide
CID 17219626
N-[[3-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]-3,5-dimethoxybenzamide
CID 17334307
3,5-dichloro-N-[[3-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]-2-methoxybenzamide
CID 17334559
4-ethoxy-N-[3-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]benzamide
CID 1017641
N-[[3-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]-3,4-dimethylbenzamide
CID 17334183
2-methoxy-3-methyl-N-[3-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]benzamide
CID 3612421
N-[3-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]-2-methylbenzamide
CID 17335099
6-(3-iodophenyl)-3-propyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 17196034
N-[4-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]-2,6-dimethoxybenzamide
CID 4992491

Frequently Asked Questions

What is the IUPAC name of 3,4,5-trimethoxy-N-[3-(3-propyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]benzamide?
The IUPAC name of 3,4,5-trimethoxy-N-[3-(3-propyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]benzamide (CID 17219540) is 3,4,5-trimethoxy-N-[3-(3-propyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]benzamide.
What is the SMILES notation for 3,4,5-trimethoxy-N-[3-(3-propyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]benzamide?
The canonical SMILES for 3,4,5-trimethoxy-N-[3-(3-propyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]benzamide is CCCc1nnc2sc(-c3cccc(NC(=O)c4cc(OC)c(OC)c(OC)c4)c3)nn12.
What is the InChIKey of 3,4,5-trimethoxy-N-[3-(3-propyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]benzamide?
The InChIKey is XJIVICOVIJSKOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5O4S/c1-5-7-18-24-25-22-27(18)26-21(32-22)13-8-6-9-15(10-13)23-20(28)14-11-16(29-2)19(31-4)17(12-14)30-3/h6,8-12H,5,7H2,1-4H3,(H,23,28).
What are the key properties of 3,4,5-trimethoxy-N-[3-(3-propyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]benzamide?
3,4,5-trimethoxy-N-[3-(3-propyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]benzamide has a molecular weight of 453.52 g/mol, XLogP of 4.08, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5-trimethoxy-N-[3-(3-propyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]benzamide is sourced from PubChem (CID 17219540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).