5-[1-[(4-methoxyphenyl)methyl]indol-3-yl]-N-(3,4,5-trimethoxyphenyl)-1,3,4-thiadiazol-2-amine

C27H26N4O4S — CID 70688688

IUPAC5-[1-[(4-methoxyphenyl)methyl]indol-3-yl]-N-(3,4,5-trimethoxyphenyl)-1,3,4-thiadiazol-2-amine
SMILESCOc1ccc(Cn2cc(-c3nnc(Nc4cc(OC)c(OC)c(OC)c4)s3)c3ccccc32)cc1
InChIInChI=1S/C27H26N4O4S/c1-32-19-11-9-17(10-12-19)15-31-16-21(20-7-5-6-8-22(20)31)26-29-30-27(36-26)28-18-13-23(33-2)25(35-4)24(14-18)34-3/h5-14,16H,15H2,1-4H3,(H,28,30)
InChIKeyGWZFOEJILHCDEN-UHFFFAOYSA-N
MW502.60 g/mol
LogP5.99
Rot. Bonds9

About 5-[1-[(4-methoxyphenyl)methyl]indol-3-yl]-N-(3,4,5-trimethoxyphenyl)-1,3,4-thiadiazol-2-amine

5-[1-[(4-methoxyphenyl)methyl]indol-3-yl]-N-(3,4,5-trimethoxyphenyl)-1,3,4-thiadiazol-2-amine (PubChem CID 70688688) has the molecular formula C27H26N4O4S and a molecular weight of 502.60 g/mol. Its IUPAC name is 5-[1-[(4-methoxyphenyl)methyl]indol-3-yl]-N-(3,4,5-trimethoxyphenyl)-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound Name5-[1-[(4-methoxyphenyl)methyl]indol-3-yl]-N-(3,4,5-trimethoxyphenyl)-1,3,4-thiadiazol-2-amine
PubChem CID70688688
Molecular FormulaC27H26N4O4S
Molecular Weight502.60 g/mol
Exact Mass502.17
IUPAC Name5-[1-[(4-methoxyphenyl)methyl]indol-3-yl]-N-(3,4,5-trimethoxyphenyl)-1,3,4-thiadiazol-2-amine
SMILESCOc1ccc(Cn2cc(-c3nnc(Nc4cc(OC)c(OC)c(OC)c4)s3)c3ccccc32)cc1
InChIInChI=1S/C27H26N4O4S/c1-32-19-11-9-17(10-12-19)15-31-16-21(20-7-5-6-8-22(20)31)26-29-30-27(36-26)28-18-13-23(33-2)25(35-4)24(14-18)34-3/h5-14,16H,15H2,1-4H3,(H,28,30)
InChIKeyGWZFOEJILHCDEN-UHFFFAOYSA-N
XLogP5.99
TPSA79.66 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.60
LogP ≤ 55.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

2-[1-[(4-methoxyphenyl)methyl]indol-3-yl]-5-methyl-1,3,4-oxadiazole
CID 70677889
1-benzyl-3-(3,5-dimethoxyphenyl)indole
CID 66552988
1-benzyl-3-(3,4,5-trimethoxyphenyl)selanylindole
CID 74763463
2-benzyl-4-(3,4,5-trimethoxyanilino)isoquinolin-1-one
CID 76683748
1-benzyl-3-(1-benzyl-5,6-dimethoxyindol-3-yl)-5,6-dimethoxyindole
CID 25140580
4-(1-benzyl-6-methoxyindol-3-yl)-1,3-thiazol-2-amine
CID 2028696
1-[[1-[(4-chlorophenyl)methyl]indole-3-carbonyl]amino]-3-(3,4,5-trimethoxyphenyl)thiourea
CID 71486298
2-(5-anilino-1,3,4-thiadiazol-2-yl)-4-methoxyphenol
CID 143729327
[1-[(3,4-dimethoxyphenyl)methyl]indol-3-yl]-trimethylazanium
CID 102432985
3-(2-iodophenyl)-1-[(3-methoxyphenyl)methyl]indole
CID 11328100
dimethyl 3-(1H-indol-3-yl)-4-methoxyfuran-2,5-dicarboxylate;dimethyl 3-methoxy-4-[1-[(4-methoxyphenyl)methyl]indol-3-yl]furan-2,5-dicarboxylate;methane
CID 158703733
2-[1-[(4-chlorophenyl)methyl]indol-3-yl]-N-(4-methoxyphenyl)-2-oxoacetamide
CID 5147141

Frequently Asked Questions

What is the IUPAC name of 5-[1-[(4-methoxyphenyl)methyl]indol-3-yl]-N-(3,4,5-trimethoxyphenyl)-1,3,4-thiadiazol-2-amine?
The IUPAC name of 5-[1-[(4-methoxyphenyl)methyl]indol-3-yl]-N-(3,4,5-trimethoxyphenyl)-1,3,4-thiadiazol-2-amine (CID 70688688) is 5-[1-[(4-methoxyphenyl)methyl]indol-3-yl]-N-(3,4,5-trimethoxyphenyl)-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for 5-[1-[(4-methoxyphenyl)methyl]indol-3-yl]-N-(3,4,5-trimethoxyphenyl)-1,3,4-thiadiazol-2-amine?
The canonical SMILES for 5-[1-[(4-methoxyphenyl)methyl]indol-3-yl]-N-(3,4,5-trimethoxyphenyl)-1,3,4-thiadiazol-2-amine is COc1ccc(Cn2cc(-c3nnc(Nc4cc(OC)c(OC)c(OC)c4)s3)c3ccccc32)cc1.
What is the InChIKey of 5-[1-[(4-methoxyphenyl)methyl]indol-3-yl]-N-(3,4,5-trimethoxyphenyl)-1,3,4-thiadiazol-2-amine?
The InChIKey is GWZFOEJILHCDEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N4O4S/c1-32-19-11-9-17(10-12-19)15-31-16-21(20-7-5-6-8-22(20)31)26-29-30-27(36-26)28-18-13-23(33-2)25(35-4)24(14-18)34-3/h5-14,16H,15H2,1-4H3,(H,28,30).
What are the key properties of 5-[1-[(4-methoxyphenyl)methyl]indol-3-yl]-N-(3,4,5-trimethoxyphenyl)-1,3,4-thiadiazol-2-amine?
5-[1-[(4-methoxyphenyl)methyl]indol-3-yl]-N-(3,4,5-trimethoxyphenyl)-1,3,4-thiadiazol-2-amine has a molecular weight of 502.60 g/mol, XLogP of 5.99, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[(4-methoxyphenyl)methyl]indol-3-yl]-N-(3,4,5-trimethoxyphenyl)-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 70688688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).