2,4-difluoro-N-[4-oxo-4-[[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]amino]butyl]benzamide

C18H16F2N4O2S3 — CID 55535820

IUPAC2,4-difluoro-N-[4-oxo-4-[[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]amino]butyl]benzamide
SMILESO=C(CCCNC(=O)c1ccc(F)cc1F)Nc1nnc(SCc2cccs2)s1
InChIInChI=1S/C18H16F2N4O2S3/c19-11-5-6-13(14(20)9-11)16(26)21-7-1-4-15(25)22-17-23-24-18(29-17)28-10-12-3-2-8-27-12/h2-3,5-6,8-9H,1,4,7,10H2,(H,21,26)(H,22,23,25)
InChIKeyZIKWNRLIBUJWNL-UHFFFAOYSA-N
MW454.55 g/mol
LogP4.32
Rot. Bonds9

About 2,4-difluoro-N-[4-oxo-4-[[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]amino]butyl]benzamide

2,4-difluoro-N-[4-oxo-4-[[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]amino]butyl]benzamide (PubChem CID 55535820) has the molecular formula C18H16F2N4O2S3 and a molecular weight of 454.55 g/mol. Its IUPAC name is 2,4-difluoro-N-[4-oxo-4-[[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]amino]butyl]benzamide.

Molecular Properties

Compound Name2,4-difluoro-N-[4-oxo-4-[[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]amino]butyl]benzamide
PubChem CID55535820
Molecular FormulaC18H16F2N4O2S3
Molecular Weight454.55 g/mol
Exact Mass454.04
IUPAC Name2,4-difluoro-N-[4-oxo-4-[[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]amino]butyl]benzamide
SMILESO=C(CCCNC(=O)c1ccc(F)cc1F)Nc1nnc(SCc2cccs2)s1
InChIInChI=1S/C18H16F2N4O2S3/c19-11-5-6-13(14(20)9-11)16(26)21-7-1-4-15(25)22-17-23-24-18(29-17)28-10-12-3-2-8-27-12/h2-3,5-6,8-9H,1,4,7,10H2,(H,21,26)(H,22,23,25)
InChIKeyZIKWNRLIBUJWNL-UHFFFAOYSA-N
XLogP4.32
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.55
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2,4-difluoro-N-[4-oxo-4-[[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]amino]butyl]benzamide 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-[3-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-3-oxopropyl]-2,4-difluorobenzamide
CID 18229970
2-(4-fluorophenyl)-N-[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]acetamide
CID 51199298
2,4-difluoro-N-[4-oxo-4-(1,3,4-thiadiazol-2-ylamino)butyl]benzamide
CID 29370798
N-[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]thiophene-2-carboxamide
CID 51199300
2,4-difluoro-N-[4-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-4-oxobutyl]benzamide
CID 55494134
N-[3-oxo-3-[[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]amino]propyl]cyclohexanecarboxamide
CID 86880279
3-(3-methylphenyl)-N-[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]propanamide
CID 55455829
2,4-difluoro-N-[3-[[5-(methanesulfonamido)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]benzamide
CID 55818493
2,4-difluoro-N-[4-oxo-4-(pyridin-2-ylamino)butyl]benzamide
CID 51312310
N-[2-[(2,4-difluorobenzoyl)amino]ethyl]thiophene-2-carboxamide
CID 108573971
N-[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-2-[4-(trifluoromethyl)phenyl]acetamide
CID 55461857
1-(2,4-difluorophenyl)-5-oxo-N-[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide
CID 146086493

Frequently Asked Questions

What is the IUPAC name of 2,4-difluoro-N-[4-oxo-4-[[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]amino]butyl]benzamide?
The IUPAC name of 2,4-difluoro-N-[4-oxo-4-[[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]amino]butyl]benzamide (CID 55535820) is 2,4-difluoro-N-[4-oxo-4-[[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]amino]butyl]benzamide.
What is the SMILES notation for 2,4-difluoro-N-[4-oxo-4-[[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]amino]butyl]benzamide?
The canonical SMILES for 2,4-difluoro-N-[4-oxo-4-[[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]amino]butyl]benzamide is O=C(CCCNC(=O)c1ccc(F)cc1F)Nc1nnc(SCc2cccs2)s1.
What is the InChIKey of 2,4-difluoro-N-[4-oxo-4-[[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]amino]butyl]benzamide?
The InChIKey is ZIKWNRLIBUJWNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F2N4O2S3/c19-11-5-6-13(14(20)9-11)16(26)21-7-1-4-15(25)22-17-23-24-18(29-17)28-10-12-3-2-8-27-12/h2-3,5-6,8-9H,1,4,7,10H2,(H,21,26)(H,22,23,25).
What are the key properties of 2,4-difluoro-N-[4-oxo-4-[[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]amino]butyl]benzamide?
2,4-difluoro-N-[4-oxo-4-[[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]amino]butyl]benzamide has a molecular weight of 454.55 g/mol, XLogP of 4.32, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-difluoro-N-[4-oxo-4-[[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]amino]butyl]benzamide is sourced from PubChem (CID 55535820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).