N-[5-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-1,3,4-thiadiazol-2-yl]-3,4,5-trimethoxybenzamide

C22H23N3O6S — CID 118707007

IUPACN-[5-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-1,3,4-thiadiazol-2-yl]-3,4,5-trimethoxybenzamide
SMILESCOc1ccc(/C=C/c2nnc(NC(=O)c3cc(OC)c(OC)c(OC)c3)s2)cc1OC
InChIInChI=1S/C22H23N3O6S/c1-27-15-8-6-13(10-16(15)28-2)7-9-19-24-25-22(32-19)23-21(26)14-11-17(29-3)20(31-5)18(12-14)30-4/h6-12H,1-5H3,(H,23,25,26)/b9-7+
InChIKeyNWHBCNNXNKMNHA-VQHVLOKHSA-N
MW457.51 g/mol
LogP4.00
Rot. Bonds9

About N-[5-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-1,3,4-thiadiazol-2-yl]-3,4,5-trimethoxybenzamide

N-[5-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-1,3,4-thiadiazol-2-yl]-3,4,5-trimethoxybenzamide (PubChem CID 118707007) has the molecular formula C22H23N3O6S and a molecular weight of 457.51 g/mol. Its IUPAC name is N-[5-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-1,3,4-thiadiazol-2-yl]-3,4,5-trimethoxybenzamide.

Molecular Properties

Compound NameN-[5-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-1,3,4-thiadiazol-2-yl]-3,4,5-trimethoxybenzamide
PubChem CID118707007
Molecular FormulaC22H23N3O6S
Molecular Weight457.51 g/mol
Exact Mass457.13
IUPAC NameN-[5-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-1,3,4-thiadiazol-2-yl]-3,4,5-trimethoxybenzamide
SMILESCOc1ccc(/C=C/c2nnc(NC(=O)c3cc(OC)c(OC)c(OC)c3)s2)cc1OC
InChIInChI=1S/C22H23N3O6S/c1-27-15-8-6-13(10-16(15)28-2)7-9-19-24-25-22(32-19)23-21(26)14-11-17(29-3)20(31-5)18(12-14)30-4/h6-12H,1-5H3,(H,23,25,26)/b9-7+
InChIKeyNWHBCNNXNKMNHA-VQHVLOKHSA-N
XLogP4.00
TPSA101.03 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.51
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

3-methoxy-N-(5-phenyl-1,3,4-thiadiazol-2-yl)benzamide
CID 747323
4-methoxy-N-(5-phenyl-1,3,4-thiadiazol-2-yl)benzamide
CID 794237
2,4-dimethoxy-N-[5-(2-phenylethyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 1094111
N-[5-(ethoxymethyl)-1,3,4-thiadiazol-2-yl]-3,5-dimethoxybenzamide
CID 1825741
N-[5-(2,2-dimethylpropyl)-1,3,4-thiadiazol-2-yl]-1,3-benzodioxole-5-carboxamide
CID 2162155
N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-1,3-benzodioxole-5-carboxamide
CID 3148009
N-[5-(1-phenylethyl)-1,3,4-thiadiazol-2-yl]-1,3-benzodioxole-5-carboxamide
CID 3459285
N-[5-(3,4-dimethoxybenzyl)-1,3,4-thiadiazol-2-yl]-4-fluorobenzamide
CID 1091313
3,4-dimethoxy-N-[5-(thien-2-ylmethyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 1272394
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2,4-dimethoxybenzamide
CID 869015
2,6-dimethoxy-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 1150758
3-(2-Hydroxyethoxy)-4-methoxy-N-[5-(3-trifluoromethylbenzyl)-[1,3,4]thiadiazol-2-yl]benzamide
CID 45270672

Frequently Asked Questions

What is the IUPAC name of N-[5-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-1,3,4-thiadiazol-2-yl]-3,4,5-trimethoxybenzamide?
The IUPAC name of N-[5-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-1,3,4-thiadiazol-2-yl]-3,4,5-trimethoxybenzamide (CID 118707007) is N-[5-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-1,3,4-thiadiazol-2-yl]-3,4,5-trimethoxybenzamide.
What is the SMILES notation for N-[5-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-1,3,4-thiadiazol-2-yl]-3,4,5-trimethoxybenzamide?
The canonical SMILES for N-[5-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-1,3,4-thiadiazol-2-yl]-3,4,5-trimethoxybenzamide is COc1ccc(/C=C/c2nnc(NC(=O)c3cc(OC)c(OC)c(OC)c3)s2)cc1OC.
What is the InChIKey of N-[5-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-1,3,4-thiadiazol-2-yl]-3,4,5-trimethoxybenzamide?
The InChIKey is NWHBCNNXNKMNHA-VQHVLOKHSA-N. The full InChI is InChI=1S/C22H23N3O6S/c1-27-15-8-6-13(10-16(15)28-2)7-9-19-24-25-22(32-19)23-21(26)14-11-17(29-3)20(31-5)18(12-14)30-4/h6-12H,1-5H3,(H,23,25,26)/b9-7+.
What are the key properties of N-[5-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-1,3,4-thiadiazol-2-yl]-3,4,5-trimethoxybenzamide?
N-[5-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-1,3,4-thiadiazol-2-yl]-3,4,5-trimethoxybenzamide has a molecular weight of 457.51 g/mol, XLogP of 4.00, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-1,3,4-thiadiazol-2-yl]-3,4,5-trimethoxybenzamide is sourced from PubChem (CID 118707007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).