methyl 4-[3-[5-(2-fluorophenyl)-1,3,4-thiadiazol-2-yl]piperidin-1-yl]sulfonylbenzoate

C21H20FN3O4S2 — CID 90542621

IUPACmethyl 4-[3-[5-(2-fluorophenyl)-1,3,4-thiadiazol-2-yl]piperidin-1-yl]sulfonylbenzoate
SMILESCOC(=O)c1ccc(S(=O)(=O)N2CCCC(c3nnc(-c4ccccc4F)s3)C2)cc1
InChIInChI=1S/C21H20FN3O4S2/c1-29-21(26)14-8-10-16(11-9-14)31(27,28)25-12-4-5-15(13-25)19-23-24-20(30-19)17-6-2-3-7-18(17)22/h2-3,6-11,15H,4-5,12-13H2,1H3
InChIKeyOCZSEBLQRLEPHL-UHFFFAOYSA-N
MW461.54 g/mol
LogP3.70
Rot. Bonds5

About methyl 4-[3-[5-(2-fluorophenyl)-1,3,4-thiadiazol-2-yl]piperidin-1-yl]sulfonylbenzoate

methyl 4-[3-[5-(2-fluorophenyl)-1,3,4-thiadiazol-2-yl]piperidin-1-yl]sulfonylbenzoate (PubChem CID 90542621) has the molecular formula C21H20FN3O4S2 and a molecular weight of 461.54 g/mol. Its IUPAC name is methyl 4-[3-[5-(2-fluorophenyl)-1,3,4-thiadiazol-2-yl]piperidin-1-yl]sulfonylbenzoate.

Molecular Properties

Compound Namemethyl 4-[3-[5-(2-fluorophenyl)-1,3,4-thiadiazol-2-yl]piperidin-1-yl]sulfonylbenzoate
PubChem CID90542621
Molecular FormulaC21H20FN3O4S2
Molecular Weight461.54 g/mol
Exact Mass461.09
IUPAC Namemethyl 4-[3-[5-(2-fluorophenyl)-1,3,4-thiadiazol-2-yl]piperidin-1-yl]sulfonylbenzoate
SMILESCOC(=O)c1ccc(S(=O)(=O)N2CCCC(c3nnc(-c4ccccc4F)s3)C2)cc1
InChIInChI=1S/C21H20FN3O4S2/c1-29-21(26)14-8-10-16(11-9-14)31(27,28)25-12-4-5-15(13-25)19-23-24-20(30-19)17-6-2-3-7-18(17)22/h2-3,6-11,15H,4-5,12-13H2,1H3
InChIKeyOCZSEBLQRLEPHL-UHFFFAOYSA-N
XLogP3.70
TPSA89.46 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.54
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl 4-[3-[5-(2-fluorophenyl)-1,3,4-thiadiazol-2-yl]piperidin-1-yl]sulfonylbenzoate 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

methyl 4-(3-phenylazepan-1-yl)sulfonylbenzoate
CID 90608691
3-[5-(2-fluorophenyl)-1,3,4-thiadiazol-2-yl]-N-(2-methoxyethyl)piperidine-1-carboxamide
CID 90491210
(4-bromophenyl)-[3-[5-(2-fluorophenyl)-1,3,4-thiadiazol-2-yl]piperidin-1-yl]methanone
CID 90491079
[3-[5-(2-fluorophenyl)-1,3,4-thiadiazol-2-yl]piperidin-1-yl]-(4-phenylphenyl)methanone
CID 121069798
N-cyclopentyl-3-[5-(2-fluorophenyl)-1,3,4-thiadiazol-2-yl]piperidine-1-carboxamide
CID 90540320
1-[3-[5-(2-fluorophenyl)-1,3,4-thiadiazol-2-yl]piperidin-1-yl]-2-propylpentan-1-one
CID 90540298
5-[(3R)-1-(4-acetylphenyl)sulfonylpiperidin-3-yl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide
CID 94089175
methyl 4-[(3R)-3-(1-propan-2-ylbenzimidazol-2-yl)piperidin-1-yl]sulfonylbenzoate
CID 96528741
ethyl 4-[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]sulfonylbenzoate
CID 17498192
[3-[5-(2-fluorophenyl)-1,3,4-thiadiazol-2-yl]piperidin-1-yl]-pyrazin-2-ylmethanone
CID 90491137
(3-bromophenyl)-[3-[5-(2-fluorophenyl)-1,3,4-thiadiazol-2-yl]piperidin-1-yl]methanone
CID 90491078
5-[(3S)-1-(4-acetylphenyl)sulfonylpiperidin-3-yl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
CID 94088756

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-[5-(2-fluorophenyl)-1,3,4-thiadiazol-2-yl]piperidin-1-yl]sulfonylbenzoate?
The IUPAC name of methyl 4-[3-[5-(2-fluorophenyl)-1,3,4-thiadiazol-2-yl]piperidin-1-yl]sulfonylbenzoate (CID 90542621) is methyl 4-[3-[5-(2-fluorophenyl)-1,3,4-thiadiazol-2-yl]piperidin-1-yl]sulfonylbenzoate.
What is the SMILES notation for methyl 4-[3-[5-(2-fluorophenyl)-1,3,4-thiadiazol-2-yl]piperidin-1-yl]sulfonylbenzoate?
The canonical SMILES for methyl 4-[3-[5-(2-fluorophenyl)-1,3,4-thiadiazol-2-yl]piperidin-1-yl]sulfonylbenzoate is COC(=O)c1ccc(S(=O)(=O)N2CCCC(c3nnc(-c4ccccc4F)s3)C2)cc1.
What is the InChIKey of methyl 4-[3-[5-(2-fluorophenyl)-1,3,4-thiadiazol-2-yl]piperidin-1-yl]sulfonylbenzoate?
The InChIKey is OCZSEBLQRLEPHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN3O4S2/c1-29-21(26)14-8-10-16(11-9-14)31(27,28)25-12-4-5-15(13-25)19-23-24-20(30-19)17-6-2-3-7-18(17)22/h2-3,6-11,15H,4-5,12-13H2,1H3.
What are the key properties of methyl 4-[3-[5-(2-fluorophenyl)-1,3,4-thiadiazol-2-yl]piperidin-1-yl]sulfonylbenzoate?
methyl 4-[3-[5-(2-fluorophenyl)-1,3,4-thiadiazol-2-yl]piperidin-1-yl]sulfonylbenzoate has a molecular weight of 461.54 g/mol, XLogP of 3.70, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-[5-(2-fluorophenyl)-1,3,4-thiadiazol-2-yl]piperidin-1-yl]sulfonylbenzoate is sourced from PubChem (CID 90542621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).