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

C23H27N3O4S — CID 3212745

IUPACN-butyl-3-methyl-N-[5-(3,4,5-trimethoxyphenyl)-1,3,4-thiadiazol-2-yl]benzamide
SMILESCCCCN(C(=O)c1cccc(C)c1)c1nnc(-c2cc(OC)c(OC)c(OC)c2)s1
InChIInChI=1S/C23H27N3O4S/c1-6-7-11-26(22(27)16-10-8-9-15(2)12-16)23-25-24-21(31-23)17-13-18(28-3)20(30-5)19(14-17)29-4/h8-10,12-14H,6-7,11H2,1-5H3
InChIKeyKDTHWSWHGRLDDU-UHFFFAOYSA-N
MW441.55 g/mol
LogP4.99
Rot. Bonds9

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

N-butyl-3-methyl-N-[5-(3,4,5-trimethoxyphenyl)-1,3,4-thiadiazol-2-yl]benzamide (PubChem CID 3212745) has the molecular formula C23H27N3O4S and a molecular weight of 441.55 g/mol. Its IUPAC name is N-butyl-3-methyl-N-[5-(3,4,5-trimethoxyphenyl)-1,3,4-thiadiazol-2-yl]benzamide.

Molecular Properties

Compound NameN-butyl-3-methyl-N-[5-(3,4,5-trimethoxyphenyl)-1,3,4-thiadiazol-2-yl]benzamide
PubChem CID3212745
Molecular FormulaC23H27N3O4S
Molecular Weight441.55 g/mol
Exact Mass441.17
IUPAC NameN-butyl-3-methyl-N-[5-(3,4,5-trimethoxyphenyl)-1,3,4-thiadiazol-2-yl]benzamide
SMILESCCCCN(C(=O)c1cccc(C)c1)c1nnc(-c2cc(OC)c(OC)c(OC)c2)s1
InChIInChI=1S/C23H27N3O4S/c1-6-7-11-26(22(27)16-10-8-9-15(2)12-16)23-25-24-21(31-23)17-13-18(28-3)20(30-5)19(14-17)29-4/h8-10,12-14H,6-7,11H2,1-5H3
InChIKeyKDTHWSWHGRLDDU-UHFFFAOYSA-N
XLogP4.99
TPSA73.78 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.55
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

4-phenyl-N-propyl-N-[5-(3,4,5-trimethoxyphenyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 3216733
N-butyl-2-methoxy-N-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 3230606
N-[5-(4-ethoxyphenyl)-1,3,4-thiadiazol-2-yl]-N-(2-methoxyethyl)-3-methylbenzamide
CID 3230667
2-methyl-N-(2-methylpropyl)-N-[5-(3,4,5-trimethoxyphenyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 1451728
N-butyl-N-[5-(4-formylphenyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 58390901
N-butyl-4-methyl-N-[5-(2-methylphenyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 3230545
N-butyl-6-fluoro-N-[5-(4-methoxy-3,5-dimethylphenyl)-1,3,4-thiadiazol-2-yl]pyridine-2-carboxamide;N-butyl-N-[5-(4-methoxy-3,5-dimethylphenyl)-1,3,4-thiadiazol-2-yl]pyridine-2-carboxamide
CID 67230386
3-[4-[5-[butyl-(3-methoxybenzoyl)amino]-1,3,4-thiadiazol-2-yl]phenyl]propanoic acid;N-butyl-N-[5-(4-sulfamoylphenyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 158492674
N-ethyl-3-fluoro-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 3328074
N-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]-N-propylbutanamide
CID 3230592
N-butyl-N-[5-(3,5-dimethoxyphenyl)-1,3,4-thiadiazol-2-yl]-2-thiophen-2-ylacetamide
CID 3212755
N-(2-methylpropyl)-N-[5-(3,4,5-trimethoxyphenyl)-1,3,4-thiadiazol-2-yl]furan-2-carboxamide
CID 1451738

Frequently Asked Questions

What is the IUPAC name of N-butyl-3-methyl-N-[5-(3,4,5-trimethoxyphenyl)-1,3,4-thiadiazol-2-yl]benzamide?
The IUPAC name of N-butyl-3-methyl-N-[5-(3,4,5-trimethoxyphenyl)-1,3,4-thiadiazol-2-yl]benzamide (CID 3212745) is N-butyl-3-methyl-N-[5-(3,4,5-trimethoxyphenyl)-1,3,4-thiadiazol-2-yl]benzamide.
What is the SMILES notation for N-butyl-3-methyl-N-[5-(3,4,5-trimethoxyphenyl)-1,3,4-thiadiazol-2-yl]benzamide?
The canonical SMILES for N-butyl-3-methyl-N-[5-(3,4,5-trimethoxyphenyl)-1,3,4-thiadiazol-2-yl]benzamide is CCCCN(C(=O)c1cccc(C)c1)c1nnc(-c2cc(OC)c(OC)c(OC)c2)s1.
What is the InChIKey of N-butyl-3-methyl-N-[5-(3,4,5-trimethoxyphenyl)-1,3,4-thiadiazol-2-yl]benzamide?
The InChIKey is KDTHWSWHGRLDDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O4S/c1-6-7-11-26(22(27)16-10-8-9-15(2)12-16)23-25-24-21(31-23)17-13-18(28-3)20(30-5)19(14-17)29-4/h8-10,12-14H,6-7,11H2,1-5H3.
What are the key properties of N-butyl-3-methyl-N-[5-(3,4,5-trimethoxyphenyl)-1,3,4-thiadiazol-2-yl]benzamide?
N-butyl-3-methyl-N-[5-(3,4,5-trimethoxyphenyl)-1,3,4-thiadiazol-2-yl]benzamide has a molecular weight of 441.55 g/mol, XLogP of 4.99, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-3-methyl-N-[5-(3,4,5-trimethoxyphenyl)-1,3,4-thiadiazol-2-yl]benzamide is sourced from PubChem (CID 3212745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).