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

C19H17FN4O4S2 — CID 4150286

IUPACN-[5-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3,5-dimethoxybenzamide
SMILESCOc1cc(OC)cc(C(=O)Nc2nnc(SCC(=O)Nc3ccccc3F)s2)c1
InChIInChI=1S/C19H17FN4O4S2/c1-27-12-7-11(8-13(9-12)28-2)17(26)22-18-23-24-19(30-18)29-10-16(25)21-15-6-4-3-5-14(15)20/h3-9H,10H2,1-2H3,(H,21,25)(H,22,23,26)
InChIKeyUDSPDGZPGMKPBX-UHFFFAOYSA-N
MW448.50 g/mol
LogP3.68
Rot. Bonds8

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

N-[5-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3,5-dimethoxybenzamide (PubChem CID 4150286) has the molecular formula C19H17FN4O4S2 and a molecular weight of 448.50 g/mol. Its IUPAC name is N-[5-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3,5-dimethoxybenzamide.

Molecular Properties

Compound NameN-[5-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3,5-dimethoxybenzamide
PubChem CID4150286
Molecular FormulaC19H17FN4O4S2
Molecular Weight448.50 g/mol
Exact Mass448.07
IUPAC NameN-[5-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3,5-dimethoxybenzamide
SMILESCOc1cc(OC)cc(C(=O)Nc2nnc(SCC(=O)Nc3ccccc3F)s2)c1
InChIInChI=1S/C19H17FN4O4S2/c1-27-12-7-11(8-13(9-12)28-2)17(26)22-18-23-24-19(30-18)29-10-16(25)21-15-6-4-3-5-14(15)20/h3-9H,10H2,1-2H3,(H,21,25)(H,22,23,26)
InChIKeyUDSPDGZPGMKPBX-UHFFFAOYSA-N
XLogP3.68
TPSA102.44 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.50
LogP ≤ 53.68
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 N-[5-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3,5-dimethoxybenzamide 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-(2-fluoroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3,5-dimethylbenzamide
CID 3524634
2-(3,4-dimethoxyphenyl)-N-[5-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]acetamide
CID 23732255
2,6-difluoro-N-[5-[2-(2-methoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
CID 40833036
N-[5-[2-(2-chloroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-4-methoxybenzamide
CID 980224
N-[5-[2-(2,5-dimethoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2,6-difluorobenzamide
CID 40833039
3,5-dimethoxy-N-[5-[2-(4-nitroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
CID 40833461
2,6-difluoro-N-[5-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
CID 40833037
N-[5-[2-(2-methoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3,4-dimethylbenzamide
CID 40833654
N-[5-(2-anilino-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]-4-methoxybenzamide
CID 5187790
4-chloro-N-[5-[2-(2,5-dimethoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
CID 18561095
N-(2,4-difluorophenyl)-2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 2611705
2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-fluorophenyl)acetamide
CID 2608160

Frequently Asked Questions

What is the IUPAC name of N-[5-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3,5-dimethoxybenzamide?
The IUPAC name of N-[5-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3,5-dimethoxybenzamide (CID 4150286) is N-[5-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3,5-dimethoxybenzamide.
What is the SMILES notation for N-[5-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3,5-dimethoxybenzamide?
The canonical SMILES for N-[5-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3,5-dimethoxybenzamide is COc1cc(OC)cc(C(=O)Nc2nnc(SCC(=O)Nc3ccccc3F)s2)c1.
What is the InChIKey of N-[5-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3,5-dimethoxybenzamide?
The InChIKey is UDSPDGZPGMKPBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17FN4O4S2/c1-27-12-7-11(8-13(9-12)28-2)17(26)22-18-23-24-19(30-18)29-10-16(25)21-15-6-4-3-5-14(15)20/h3-9H,10H2,1-2H3,(H,21,25)(H,22,23,26).
What are the key properties of N-[5-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3,5-dimethoxybenzamide?
N-[5-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3,5-dimethoxybenzamide has a molecular weight of 448.50 g/mol, XLogP of 3.68, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3,5-dimethoxybenzamide is sourced from PubChem (CID 4150286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).