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

C27H27N3O4S — CID 3216733

IUPAC4-phenyl-N-propyl-N-[5-(3,4,5-trimethoxyphenyl)-1,3,4-thiadiazol-2-yl]benzamide
SMILESCCCN(C(=O)c1ccc(-c2ccccc2)cc1)c1nnc(-c2cc(OC)c(OC)c(OC)c2)s1
InChIInChI=1S/C27H27N3O4S/c1-5-15-30(26(31)20-13-11-19(12-14-20)18-9-7-6-8-10-18)27-29-28-25(35-27)21-16-22(32-2)24(34-4)23(17-21)33-3/h6-14,16-17H,5,15H2,1-4H3
InChIKeyLTZYYLRYHGHLLL-UHFFFAOYSA-N
MW489.60 g/mol
LogP5.95
Rot. Bonds9

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

4-phenyl-N-propyl-N-[5-(3,4,5-trimethoxyphenyl)-1,3,4-thiadiazol-2-yl]benzamide (PubChem CID 3216733) has the molecular formula C27H27N3O4S and a molecular weight of 489.60 g/mol. Its IUPAC name is 4-phenyl-N-propyl-N-[5-(3,4,5-trimethoxyphenyl)-1,3,4-thiadiazol-2-yl]benzamide.

Molecular Properties

Compound Name4-phenyl-N-propyl-N-[5-(3,4,5-trimethoxyphenyl)-1,3,4-thiadiazol-2-yl]benzamide
PubChem CID3216733
Molecular FormulaC27H27N3O4S
Molecular Weight489.60 g/mol
Exact Mass489.17
IUPAC Name4-phenyl-N-propyl-N-[5-(3,4,5-trimethoxyphenyl)-1,3,4-thiadiazol-2-yl]benzamide
SMILESCCCN(C(=O)c1ccc(-c2ccccc2)cc1)c1nnc(-c2cc(OC)c(OC)c(OC)c2)s1
InChIInChI=1S/C27H27N3O4S/c1-5-15-30(26(31)20-13-11-19(12-14-20)18-9-7-6-8-10-18)27-29-28-25(35-27)21-16-22(32-2)24(34-4)23(17-21)33-3/h6-14,16-17H,5,15H2,1-4H3
InChIKeyLTZYYLRYHGHLLL-UHFFFAOYSA-N
XLogP5.95
TPSA73.78 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.60
LogP ≤ 55.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

N-butyl-3-methyl-N-[5-(3,4,5-trimethoxyphenyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 3212745
2-methyl-N-(2-methylpropyl)-N-[5-(3,4,5-trimethoxyphenyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 1451728
N-(2-methylpropyl)-2-phenoxy-N-[5-(3,4,5-trimethoxyphenyl)-1,3,4-thiadiazol-2-yl]acetamide
CID 1451737
N-(2-methylpropyl)-3-phenyl-N-[5-(3,4,5-trimethoxyphenyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide
CID 1451731
N-butyl-N-[5-(4-formylphenyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 58390901
N-butyl-2-methoxy-N-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 3230606
N-(2-methylpropyl)-N-[5-(3,4,5-trimethoxyphenyl)-1,3,4-thiadiazol-2-yl]furan-2-carboxamide
CID 1451738
3-phenyl-N-propan-2-yl-N-[5-(3,4,5-trimethoxyphenyl)-1,3,4-thiadiazol-2-yl]propanamide
CID 1444947
N-butyl-4-methyl-N-[5-(2-methylphenyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 3230545
N-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]-N-propylbutanamide
CID 3230592
N-(2-methoxyethyl)-4-methyl-N-[5-(2-methylphenyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 3230573
N-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]-2-methoxy-N-(2-methoxyethyl)benzamide
CID 3212617

Frequently Asked Questions

What is the IUPAC name of 4-phenyl-N-propyl-N-[5-(3,4,5-trimethoxyphenyl)-1,3,4-thiadiazol-2-yl]benzamide?
The IUPAC name of 4-phenyl-N-propyl-N-[5-(3,4,5-trimethoxyphenyl)-1,3,4-thiadiazol-2-yl]benzamide (CID 3216733) is 4-phenyl-N-propyl-N-[5-(3,4,5-trimethoxyphenyl)-1,3,4-thiadiazol-2-yl]benzamide.
What is the SMILES notation for 4-phenyl-N-propyl-N-[5-(3,4,5-trimethoxyphenyl)-1,3,4-thiadiazol-2-yl]benzamide?
The canonical SMILES for 4-phenyl-N-propyl-N-[5-(3,4,5-trimethoxyphenyl)-1,3,4-thiadiazol-2-yl]benzamide is CCCN(C(=O)c1ccc(-c2ccccc2)cc1)c1nnc(-c2cc(OC)c(OC)c(OC)c2)s1.
What is the InChIKey of 4-phenyl-N-propyl-N-[5-(3,4,5-trimethoxyphenyl)-1,3,4-thiadiazol-2-yl]benzamide?
The InChIKey is LTZYYLRYHGHLLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O4S/c1-5-15-30(26(31)20-13-11-19(12-14-20)18-9-7-6-8-10-18)27-29-28-25(35-27)21-16-22(32-2)24(34-4)23(17-21)33-3/h6-14,16-17H,5,15H2,1-4H3.
What are the key properties of 4-phenyl-N-propyl-N-[5-(3,4,5-trimethoxyphenyl)-1,3,4-thiadiazol-2-yl]benzamide?
4-phenyl-N-propyl-N-[5-(3,4,5-trimethoxyphenyl)-1,3,4-thiadiazol-2-yl]benzamide has a molecular weight of 489.60 g/mol, XLogP of 5.95, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenyl-N-propyl-N-[5-(3,4,5-trimethoxyphenyl)-1,3,4-thiadiazol-2-yl]benzamide is sourced from PubChem (CID 3216733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).