N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-4-[(2-fluoro-N-methylsulfonylanilino)methyl]benzamide

C19H19FN4O3S3 — CID 100502734

IUPACN-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-4-[(2-fluoro-N-methylsulfonylanilino)methyl]benzamide
SMILESCCSc1nnc(NC(=O)c2ccc(CN(c3ccccc3F)S(C)(=O)=O)cc2)s1
InChIInChI=1S/C19H19FN4O3S3/c1-3-28-19-23-22-18(29-19)21-17(25)14-10-8-13(9-11-14)12-24(30(2,26)27)16-7-5-4-6-15(16)20/h4-11H,3,12H2,1-2H3,(H,21,22,25)
InChIKeyPBSDTADNKNKVDD-UHFFFAOYSA-N
MW466.59 g/mol
LogP4.01
Rot. Bonds8

About N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-4-[(2-fluoro-N-methylsulfonylanilino)methyl]benzamide

N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-4-[(2-fluoro-N-methylsulfonylanilino)methyl]benzamide (PubChem CID 100502734) has the molecular formula C19H19FN4O3S3 and a molecular weight of 466.59 g/mol. Its IUPAC name is N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-4-[(2-fluoro-N-methylsulfonylanilino)methyl]benzamide.

Molecular Properties

Compound NameN-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-4-[(2-fluoro-N-methylsulfonylanilino)methyl]benzamide
PubChem CID100502734
Molecular FormulaC19H19FN4O3S3
Molecular Weight466.59 g/mol
Exact Mass466.06
IUPAC NameN-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-4-[(2-fluoro-N-methylsulfonylanilino)methyl]benzamide
SMILESCCSc1nnc(NC(=O)c2ccc(CN(c3ccccc3F)S(C)(=O)=O)cc2)s1
InChIInChI=1S/C19H19FN4O3S3/c1-3-28-19-23-22-18(29-19)21-17(25)14-10-8-13(9-11-14)12-24(30(2,26)27)16-7-5-4-6-15(16)20/h4-11H,3,12H2,1-2H3,(H,21,22,25)
InChIKeyPBSDTADNKNKVDD-UHFFFAOYSA-N
XLogP4.01
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.59
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-4-(methylsulfonylmethyl)benzamide
CID 7688601
2-[benzyl(methylsulfonyl)amino]-N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide
CID 100568901
4-[(4-ethoxy-N-methylsulfonylanilino)methyl]-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide
CID 100766029
4-[[N-(dimethylsulfamoyl)-2-fluoroanilino]methyl]-N-(2-ethylsulfanylphenyl)benzamide
CID 28569994
N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-5-(2-fluorophenyl)furan-2-carboxamide
CID 2984726
1-N,2-N-bis(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)benzene-1,2-dicarboxamide
CID 3636543
4-[(2-fluoro-N-methylsulfonylanilino)methyl]-N-(4-pyrrolidin-1-ylphenyl)benzamide
CID 100507605
N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-4-methoxybenzamide
CID 735257
N-[[4-(dimethylamino)phenyl]methyl]-4-[(2-fluoro-N-methylsulfonylanilino)methyl]benzamide
CID 53287203
N-cyclohexyl-4-[(2-fluoro-N-methylsulfonylanilino)methyl]benzamide
CID 53287040
4-tert-butyl-N-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 3315489
N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-4-nitrobenzamide
CID 2169611

Frequently Asked Questions

What is the IUPAC name of N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-4-[(2-fluoro-N-methylsulfonylanilino)methyl]benzamide?
The IUPAC name of N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-4-[(2-fluoro-N-methylsulfonylanilino)methyl]benzamide (CID 100502734) is N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-4-[(2-fluoro-N-methylsulfonylanilino)methyl]benzamide.
What is the SMILES notation for N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-4-[(2-fluoro-N-methylsulfonylanilino)methyl]benzamide?
The canonical SMILES for N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-4-[(2-fluoro-N-methylsulfonylanilino)methyl]benzamide is CCSc1nnc(NC(=O)c2ccc(CN(c3ccccc3F)S(C)(=O)=O)cc2)s1.
What is the InChIKey of N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-4-[(2-fluoro-N-methylsulfonylanilino)methyl]benzamide?
The InChIKey is PBSDTADNKNKVDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19FN4O3S3/c1-3-28-19-23-22-18(29-19)21-17(25)14-10-8-13(9-11-14)12-24(30(2,26)27)16-7-5-4-6-15(16)20/h4-11H,3,12H2,1-2H3,(H,21,22,25).
What are the key properties of N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-4-[(2-fluoro-N-methylsulfonylanilino)methyl]benzamide?
N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-4-[(2-fluoro-N-methylsulfonylanilino)methyl]benzamide has a molecular weight of 466.59 g/mol, XLogP of 4.01, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-4-[(2-fluoro-N-methylsulfonylanilino)methyl]benzamide is sourced from PubChem (CID 100502734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).