N-[5-(2-chlorophenyl)-1,3,4-thiadiazol-2-yl]-3,4,5-triethoxybenzamide

C21H22ClN3O4S — CID 1409785

IUPACN-[5-(2-chlorophenyl)-1,3,4-thiadiazol-2-yl]-3,4,5-triethoxybenzamide
SMILESCCOc1cc(C(=O)Nc2nnc(-c3ccccc3Cl)s2)cc(OCC)c1OCC
InChIInChI=1S/C21H22ClN3O4S/c1-4-27-16-11-13(12-17(28-5-2)18(16)29-6-3)19(26)23-21-25-24-20(30-21)14-9-7-8-10-15(14)22/h7-12H,4-6H2,1-3H3,(H,23,25,26)
InChIKeySCUHQTZCAJGBLG-UHFFFAOYSA-N
MW447.94 g/mol
LogP5.31
Rot. Bonds9

About N-[5-(2-chlorophenyl)-1,3,4-thiadiazol-2-yl]-3,4,5-triethoxybenzamide

N-[5-(2-chlorophenyl)-1,3,4-thiadiazol-2-yl]-3,4,5-triethoxybenzamide (PubChem CID 1409785) has the molecular formula C21H22ClN3O4S and a molecular weight of 447.94 g/mol. Its IUPAC name is N-[5-(2-chlorophenyl)-1,3,4-thiadiazol-2-yl]-3,4,5-triethoxybenzamide.

Molecular Properties

Compound NameN-[5-(2-chlorophenyl)-1,3,4-thiadiazol-2-yl]-3,4,5-triethoxybenzamide
PubChem CID1409785
Molecular FormulaC21H22ClN3O4S
Molecular Weight447.94 g/mol
Exact Mass447.10
IUPAC NameN-[5-(2-chlorophenyl)-1,3,4-thiadiazol-2-yl]-3,4,5-triethoxybenzamide
SMILESCCOc1cc(C(=O)Nc2nnc(-c3ccccc3Cl)s2)cc(OCC)c1OCC
InChIInChI=1S/C21H22ClN3O4S/c1-4-27-16-11-13(12-17(28-5-2)18(16)29-6-3)19(26)23-21-25-24-20(30-21)14-9-7-8-10-15(14)22/h7-12H,4-6H2,1-3H3,(H,23,25,26)
InChIKeySCUHQTZCAJGBLG-UHFFFAOYSA-N
XLogP5.31
TPSA82.57 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.94
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[5-(2-chlorophenyl)-1,3,4-thiadiazol-2-yl]-3,4,5-triethoxybenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[5-(2-chlorophenyl)-1,3,4-thiadiazol-2-yl]-3,4-dimethoxybenzamide
CID 1398313
5,6-dichloro-N-[5-(2-chlorophenyl)-1,3,4-thiadiazol-2-yl]pyridine-3-carboxamide
CID 60576166
N-[5-(2-chlorophenyl)-1,3,4-thiadiazol-2-yl]-3-fluoro-4-methoxybenzamide
CID 86834917
N-[5-(2-chlorophenyl)-1,3,4-thiadiazol-2-yl]-4-(diethylsulfamoyl)benzamide
CID 16813775
3,4,5-triethoxy-N-(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)benzamide
CID 5029627
N-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3,4,5-triethoxybenzamide
CID 44957762
N-(1,3-benzothiazol-2-yl)-3,4,5-triethoxybenzamide
CID 4233786
N-[5-(2-chlorophenyl)-1,3,4-thiadiazol-2-yl]-2-methyl-1,3-thiazole-5-carboxamide
CID 122134190
N'-(2-chlorobenzoyl)-3,4,5-triethoxybenzohydrazide
CID 7964784
3,4,5-triethoxy-N-(5-hexyl-1,3,4-thiadiazol-2-yl)benzamide
CID 3749207
N-[5-(2-amino-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]-3,4,5-triethoxybenzamide
CID 18561209
N-[5-[2-(3-chloroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3,4,5-triethoxybenzamide
CID 44956708

Frequently Asked Questions

What is the IUPAC name of N-[5-(2-chlorophenyl)-1,3,4-thiadiazol-2-yl]-3,4,5-triethoxybenzamide?
The IUPAC name of N-[5-(2-chlorophenyl)-1,3,4-thiadiazol-2-yl]-3,4,5-triethoxybenzamide (CID 1409785) is N-[5-(2-chlorophenyl)-1,3,4-thiadiazol-2-yl]-3,4,5-triethoxybenzamide.
What is the SMILES notation for N-[5-(2-chlorophenyl)-1,3,4-thiadiazol-2-yl]-3,4,5-triethoxybenzamide?
The canonical SMILES for N-[5-(2-chlorophenyl)-1,3,4-thiadiazol-2-yl]-3,4,5-triethoxybenzamide is CCOc1cc(C(=O)Nc2nnc(-c3ccccc3Cl)s2)cc(OCC)c1OCC.
What is the InChIKey of N-[5-(2-chlorophenyl)-1,3,4-thiadiazol-2-yl]-3,4,5-triethoxybenzamide?
The InChIKey is SCUHQTZCAJGBLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN3O4S/c1-4-27-16-11-13(12-17(28-5-2)18(16)29-6-3)19(26)23-21-25-24-20(30-21)14-9-7-8-10-15(14)22/h7-12H,4-6H2,1-3H3,(H,23,25,26).
What are the key properties of N-[5-(2-chlorophenyl)-1,3,4-thiadiazol-2-yl]-3,4,5-triethoxybenzamide?
N-[5-(2-chlorophenyl)-1,3,4-thiadiazol-2-yl]-3,4,5-triethoxybenzamide has a molecular weight of 447.94 g/mol, XLogP of 5.31, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(2-chlorophenyl)-1,3,4-thiadiazol-2-yl]-3,4,5-triethoxybenzamide is sourced from PubChem (CID 1409785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).