4-(1,3-dithian-2-yl)-N-[3-(4-fluorophenyl)-1,2,4-thiadiazol-5-yl]benzamide

C19H16FN3OS3 — CID 86942136

IUPAC4-(1,3-dithian-2-yl)-N-[3-(4-fluorophenyl)-1,2,4-thiadiazol-5-yl]benzamide
SMILESO=C(Nc1nc(-c2ccc(F)cc2)ns1)c1ccc(C2SCCCS2)cc1
InChIInChI=1S/C19H16FN3OS3/c20-15-8-6-12(7-9-15)16-21-19(27-23-16)22-17(24)13-2-4-14(5-3-13)18-25-10-1-11-26-18/h2-9,18H,1,10-11H2,(H,21,22,23,24)
InChIKeyROQBRBNSXHCPRL-UHFFFAOYSA-N
MW417.56 g/mol
LogP5.47
Rot. Bonds4

About 4-(1,3-dithian-2-yl)-N-[3-(4-fluorophenyl)-1,2,4-thiadiazol-5-yl]benzamide

4-(1,3-dithian-2-yl)-N-[3-(4-fluorophenyl)-1,2,4-thiadiazol-5-yl]benzamide (PubChem CID 86942136) has the molecular formula C19H16FN3OS3 and a molecular weight of 417.56 g/mol. Its IUPAC name is 4-(1,3-dithian-2-yl)-N-[3-(4-fluorophenyl)-1,2,4-thiadiazol-5-yl]benzamide.

Molecular Properties

Compound Name4-(1,3-dithian-2-yl)-N-[3-(4-fluorophenyl)-1,2,4-thiadiazol-5-yl]benzamide
PubChem CID86942136
Molecular FormulaC19H16FN3OS3
Molecular Weight417.56 g/mol
Exact Mass417.04
IUPAC Name4-(1,3-dithian-2-yl)-N-[3-(4-fluorophenyl)-1,2,4-thiadiazol-5-yl]benzamide
SMILESO=C(Nc1nc(-c2ccc(F)cc2)ns1)c1ccc(C2SCCCS2)cc1
InChIInChI=1S/C19H16FN3OS3/c20-15-8-6-12(7-9-15)16-21-19(27-23-16)22-17(24)13-2-4-14(5-3-13)18-25-10-1-11-26-18/h2-9,18H,1,10-11H2,(H,21,22,23,24)
InChIKeyROQBRBNSXHCPRL-UHFFFAOYSA-N
XLogP5.47
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.56
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-(1,3-dithian-2-yl)-N-[3-(4-fluorophenyl)-1,2,4-thiadiazol-5-yl]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-[4-[[3-(4-fluorophenyl)-1,2,4-thiadiazol-5-yl]carbamoyl]phenyl]thiophene-2-carboxamide
CID 86942095
N-[3-(4-fluorophenyl)-1,2,4-thiadiazol-5-yl]-4-[methyl(propan-2-yl)sulfamoyl]benzamide
CID 86942016
4-(1,3-dithian-2-yl)-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 38782760
N-[3-(4-fluorophenyl)-1,2,4-thiadiazol-5-yl]-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 86942028
4-fluoro-N-[1-[[3-(4-fluorophenyl)-1,2,4-thiadiazol-5-yl]amino]-3-methyl-1-oxobutan-2-yl]benzamide
CID 86942069
4-bromo-2-fluoro-N-[3-(4-fluorophenyl)-1,2,4-thiadiazol-5-yl]benzamide
CID 86941977
4-(1,3-dithian-2-yl)-N-(1-methylpyrazol-3-yl)benzamide
CID 18152630
3,5-dichloro-2-fluoro-N-[3-(4-fluorophenyl)-1,2,4-thiadiazol-5-yl]benzamide
CID 146076485
4-cyclopentylsulfonyl-N-(3-phenyl-1,2,4-thiadiazol-5-yl)benzamide
CID 49327440
4-(cyclopropanecarbonylamino)-N-(3-phenyl-1,2,4-thiadiazol-5-yl)benzamide
CID 55819988
N-[3-(4-fluorophenyl)-1,2,4-thiadiazol-5-yl]-1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidine-7-carboxamide
CID 86942134
N-[3-(4-fluorophenyl)-1,2,4-thiadiazol-5-yl]-2-methyl-6-phenylpyridine-3-carboxamide
CID 86942045

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-dithian-2-yl)-N-[3-(4-fluorophenyl)-1,2,4-thiadiazol-5-yl]benzamide?
The IUPAC name of 4-(1,3-dithian-2-yl)-N-[3-(4-fluorophenyl)-1,2,4-thiadiazol-5-yl]benzamide (CID 86942136) is 4-(1,3-dithian-2-yl)-N-[3-(4-fluorophenyl)-1,2,4-thiadiazol-5-yl]benzamide.
What is the SMILES notation for 4-(1,3-dithian-2-yl)-N-[3-(4-fluorophenyl)-1,2,4-thiadiazol-5-yl]benzamide?
The canonical SMILES for 4-(1,3-dithian-2-yl)-N-[3-(4-fluorophenyl)-1,2,4-thiadiazol-5-yl]benzamide is O=C(Nc1nc(-c2ccc(F)cc2)ns1)c1ccc(C2SCCCS2)cc1.
What is the InChIKey of 4-(1,3-dithian-2-yl)-N-[3-(4-fluorophenyl)-1,2,4-thiadiazol-5-yl]benzamide?
The InChIKey is ROQBRBNSXHCPRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16FN3OS3/c20-15-8-6-12(7-9-15)16-21-19(27-23-16)22-17(24)13-2-4-14(5-3-13)18-25-10-1-11-26-18/h2-9,18H,1,10-11H2,(H,21,22,23,24).
What are the key properties of 4-(1,3-dithian-2-yl)-N-[3-(4-fluorophenyl)-1,2,4-thiadiazol-5-yl]benzamide?
4-(1,3-dithian-2-yl)-N-[3-(4-fluorophenyl)-1,2,4-thiadiazol-5-yl]benzamide has a molecular weight of 417.56 g/mol, XLogP of 5.47, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-dithian-2-yl)-N-[3-(4-fluorophenyl)-1,2,4-thiadiazol-5-yl]benzamide is sourced from PubChem (CID 86942136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).