3,4,5-trimethoxy-N-[5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]benzamide

C20H21N3O5S — CID 1077835

IUPAC3,4,5-trimethoxy-N-[5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]benzamide
SMILESCOc1ccc(Cc2nnc(NC(=O)c3cc(OC)c(OC)c(OC)c3)s2)cc1
InChIInChI=1S/C20H21N3O5S/c1-25-14-7-5-12(6-8-14)9-17-22-23-20(29-17)21-19(24)13-10-15(26-2)18(28-4)16(11-13)27-3/h5-8,10-11H,9H2,1-4H3,(H,21,23,24)
InChIKeyVATXTDLDOBMXDP-UHFFFAOYSA-N
MW415.47 g/mol
LogP3.42
Rot. Bonds8

About 3,4,5-trimethoxy-N-[5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]benzamide

3,4,5-trimethoxy-N-[5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]benzamide (PubChem CID 1077835) has the molecular formula C20H21N3O5S and a molecular weight of 415.47 g/mol. Its IUPAC name is 3,4,5-trimethoxy-N-[5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]benzamide.

Molecular Properties

Compound Name3,4,5-trimethoxy-N-[5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]benzamide
PubChem CID1077835
Molecular FormulaC20H21N3O5S
Molecular Weight415.47 g/mol
Exact Mass415.12
IUPAC Name3,4,5-trimethoxy-N-[5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]benzamide
SMILESCOc1ccc(Cc2nnc(NC(=O)c3cc(OC)c(OC)c(OC)c3)s2)cc1
InChIInChI=1S/C20H21N3O5S/c1-25-14-7-5-12(6-8-14)9-17-22-23-20(29-17)21-19(24)13-10-15(26-2)18(28-4)16(11-13)27-3/h5-8,10-11H,9H2,1-4H3,(H,21,23,24)
InChIKeyVATXTDLDOBMXDP-UHFFFAOYSA-N
XLogP3.42
TPSA91.80 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.47
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3,4,5-trimethoxy-N-[5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]benzamide?
The IUPAC name of 3,4,5-trimethoxy-N-[5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]benzamide (CID 1077835) is 3,4,5-trimethoxy-N-[5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]benzamide.
What is the SMILES notation for 3,4,5-trimethoxy-N-[5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]benzamide?
The canonical SMILES for 3,4,5-trimethoxy-N-[5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]benzamide is COc1ccc(Cc2nnc(NC(=O)c3cc(OC)c(OC)c(OC)c3)s2)cc1.
What is the InChIKey of 3,4,5-trimethoxy-N-[5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]benzamide?
The InChIKey is VATXTDLDOBMXDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O5S/c1-25-14-7-5-12(6-8-14)9-17-22-23-20(29-17)21-19(24)13-10-15(26-2)18(28-4)16(11-13)27-3/h5-8,10-11H,9H2,1-4H3,(H,21,23,24).
What are the key properties of 3,4,5-trimethoxy-N-[5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]benzamide?
3,4,5-trimethoxy-N-[5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]benzamide has a molecular weight of 415.47 g/mol, XLogP of 3.42, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5-trimethoxy-N-[5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]benzamide is sourced from PubChem (CID 1077835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).