2-(3,4-dimethoxyphenyl)-N-[5-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]acetamide

C20H19FN4O4S2 — CID 23732255

IUPAC2-(3,4-dimethoxyphenyl)-N-[5-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]acetamide
SMILESCOc1ccc(CC(=O)Nc2nnc(SCC(=O)Nc3ccccc3F)s2)cc1OC
InChIInChI=1S/C20H19FN4O4S2/c1-28-15-8-7-12(9-16(15)29-2)10-17(26)23-19-24-25-20(31-19)30-11-18(27)22-14-6-4-3-5-13(14)21/h3-9H,10-11H2,1-2H3,(H,22,27)(H,23,24,26)
InChIKeyXEMKKTBPFMQUFA-UHFFFAOYSA-N
MW462.53 g/mol
LogP3.61
Rot. Bonds9

About 2-(3,4-dimethoxyphenyl)-N-[5-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]acetamide

2-(3,4-dimethoxyphenyl)-N-[5-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]acetamide (PubChem CID 23732255) has the molecular formula C20H19FN4O4S2 and a molecular weight of 462.53 g/mol. Its IUPAC name is 2-(3,4-dimethoxyphenyl)-N-[5-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]acetamide.

Molecular Properties

Compound Name2-(3,4-dimethoxyphenyl)-N-[5-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]acetamide
PubChem CID23732255
Molecular FormulaC20H19FN4O4S2
Molecular Weight462.53 g/mol
Exact Mass462.08
IUPAC Name2-(3,4-dimethoxyphenyl)-N-[5-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]acetamide
SMILESCOc1ccc(CC(=O)Nc2nnc(SCC(=O)Nc3ccccc3F)s2)cc1OC
InChIInChI=1S/C20H19FN4O4S2/c1-28-15-8-7-12(9-16(15)29-2)10-17(26)23-19-24-25-20(31-19)30-11-18(27)22-14-6-4-3-5-13(14)21/h3-9H,10-11H2,1-2H3,(H,22,27)(H,23,24,26)
InChIKeyXEMKKTBPFMQUFA-UHFFFAOYSA-N
XLogP3.61
TPSA102.44 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.53
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

Analyze 2-(3,4-dimethoxyphenyl)-N-[5-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]acetamide 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

2-(3,4-dimethoxyphenyl)-N-[5-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]acetamide
CID 42448358
N-[5-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3,5-dimethoxybenzamide
CID 4150286
2-(3,4-dimethoxyphenyl)-N-[5-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]acetamide
CID 44956454
2,6-difluoro-N-[5-[2-(2-methoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
CID 40833036
N-[5-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-thiophen-2-ylacetamide
CID 3220492
N-(2,4-difluorophenyl)-2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 2611705
N-[5-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3,5-dimethylbenzamide
CID 3524634
N-[5-[2-(2-methoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]butanamide
CID 1462660
N-[5-[2-(2,5-dimethoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2,6-difluorobenzamide
CID 40833039
2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-fluorophenyl)acetamide
CID 2608160
N-(2-fluorophenyl)-2-(3-methoxy-4-methylphenyl)acetamide
CID 41484310
N-[5-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-methylpropanamide
CID 7940124

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethoxyphenyl)-N-[5-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]acetamide?
The IUPAC name of 2-(3,4-dimethoxyphenyl)-N-[5-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]acetamide (CID 23732255) is 2-(3,4-dimethoxyphenyl)-N-[5-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]acetamide.
What is the SMILES notation for 2-(3,4-dimethoxyphenyl)-N-[5-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]acetamide?
The canonical SMILES for 2-(3,4-dimethoxyphenyl)-N-[5-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]acetamide is COc1ccc(CC(=O)Nc2nnc(SCC(=O)Nc3ccccc3F)s2)cc1OC.
What is the InChIKey of 2-(3,4-dimethoxyphenyl)-N-[5-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]acetamide?
The InChIKey is XEMKKTBPFMQUFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FN4O4S2/c1-28-15-8-7-12(9-16(15)29-2)10-17(26)23-19-24-25-20(31-19)30-11-18(27)22-14-6-4-3-5-13(14)21/h3-9H,10-11H2,1-2H3,(H,22,27)(H,23,24,26).
What are the key properties of 2-(3,4-dimethoxyphenyl)-N-[5-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]acetamide?
2-(3,4-dimethoxyphenyl)-N-[5-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]acetamide has a molecular weight of 462.53 g/mol, XLogP of 3.61, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethoxyphenyl)-N-[5-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]acetamide is sourced from PubChem (CID 23732255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).