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

C21H23N3O6S — CID 3155156

IUPACN-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-3,4,5-trimethoxybenzamide
SMILESCOc1ccc(Cc2nnc(NC(=O)c3cc(OC)c(OC)c(OC)c3)s2)cc1OC
InChIInChI=1S/C21H23N3O6S/c1-26-14-7-6-12(8-15(14)27-2)9-18-23-24-21(31-18)22-20(25)13-10-16(28-3)19(30-5)17(11-13)29-4/h6-8,10-11H,9H2,1-5H3,(H,22,24,25)
InChIKeyRVLXFEVFKJTWKN-UHFFFAOYSA-N
MW445.50 g/mol
LogP3.42
Rot. Bonds9

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

N-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-3,4,5-trimethoxybenzamide (PubChem CID 3155156) has the molecular formula C21H23N3O6S and a molecular weight of 445.50 g/mol. Its IUPAC name is N-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-3,4,5-trimethoxybenzamide.

Molecular Properties

Compound NameN-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-3,4,5-trimethoxybenzamide
PubChem CID3155156
Molecular FormulaC21H23N3O6S
Molecular Weight445.50 g/mol
Exact Mass445.13
IUPAC NameN-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-3,4,5-trimethoxybenzamide
SMILESCOc1ccc(Cc2nnc(NC(=O)c3cc(OC)c(OC)c(OC)c3)s2)cc1OC
InChIInChI=1S/C21H23N3O6S/c1-26-14-7-6-12(8-15(14)27-2)9-18-23-24-21(31-18)22-20(25)13-10-16(28-3)19(30-5)17(11-13)29-4/h6-8,10-11H,9H2,1-5H3,(H,22,24,25)
InChIKeyRVLXFEVFKJTWKN-UHFFFAOYSA-N
XLogP3.42
TPSA101.03 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.50
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze N-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-3,4,5-trimethoxybenzamide with MolForge

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Related Compounds

3-methoxy-N-(5-phenyl-1,3,4-thiadiazol-2-yl)benzamide
CID 747323
N-[5-(4-methoxybenzyl)-1,3,4-thiadiazol-2-yl]-2-methylbenzamide
CID 777611
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
2-chloro-N-[5-(3,4-dimethoxybenzyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 1095334
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)-4-methoxybenzamide
CID 745396

Frequently Asked Questions

What is the IUPAC name of N-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-3,4,5-trimethoxybenzamide?
The IUPAC name of N-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-3,4,5-trimethoxybenzamide (CID 3155156) is N-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-3,4,5-trimethoxybenzamide.
What is the SMILES notation for N-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-3,4,5-trimethoxybenzamide?
The canonical SMILES for N-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-3,4,5-trimethoxybenzamide is COc1ccc(Cc2nnc(NC(=O)c3cc(OC)c(OC)c(OC)c3)s2)cc1OC.
What is the InChIKey of N-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-3,4,5-trimethoxybenzamide?
The InChIKey is RVLXFEVFKJTWKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O6S/c1-26-14-7-6-12(8-15(14)27-2)9-18-23-24-21(31-18)22-20(25)13-10-16(28-3)19(30-5)17(11-13)29-4/h6-8,10-11H,9H2,1-5H3,(H,22,24,25).
What are the key properties of N-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-3,4,5-trimethoxybenzamide?
N-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-3,4,5-trimethoxybenzamide has a molecular weight of 445.50 g/mol, XLogP of 3.42, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-3,4,5-trimethoxybenzamide is sourced from PubChem (CID 3155156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).