1-(benzenesulfonyl)-N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide

C21H21FN4O3S3 — CID 2541605

IUPAC1-(benzenesulfonyl)-N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide
SMILESO=C(Nc1nnc(SCc2ccc(F)cc2)s1)C1CCN(S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C21H21FN4O3S3/c22-17-8-6-15(7-9-17)14-30-21-25-24-20(31-21)23-19(27)16-10-12-26(13-11-16)32(28,29)18-4-2-1-3-5-18/h1-9,16H,10-14H2,(H,23,24,27)
InChIKeyWQLQOSHQXACWHS-UHFFFAOYSA-N
MW492.62 g/mol
LogP4.01
Rot. Bonds7

About 1-(benzenesulfonyl)-N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide

1-(benzenesulfonyl)-N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide (PubChem CID 2541605) has the molecular formula C21H21FN4O3S3 and a molecular weight of 492.62 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-(benzenesulfonyl)-N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide
PubChem CID2541605
Molecular FormulaC21H21FN4O3S3
Molecular Weight492.62 g/mol
Exact Mass492.08
IUPAC Name1-(benzenesulfonyl)-N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide
SMILESO=C(Nc1nnc(SCc2ccc(F)cc2)s1)C1CCN(S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C21H21FN4O3S3/c22-17-8-6-15(7-9-17)14-30-21-25-24-20(31-21)23-19(27)16-10-12-26(13-11-16)32(28,29)18-4-2-1-3-5-18/h1-9,16H,10-14H2,(H,23,24,27)
InChIKeyWQLQOSHQXACWHS-UHFFFAOYSA-N
XLogP4.01
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.62
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'}

Analyze 1-(benzenesulfonyl)-N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide 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

1-(4-fluorophenyl)sulfonyl-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide
CID 100654438
N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]cyclohexanecarboxamide
CID 8800522
N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-1-[(4-fluorophenyl)methyl]piperidine-3-carboxamide
CID 133160665
N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-1-[(4-fluorophenyl)methylsulfonyl]piperidine-4-carboxamide
CID 100690342
N-[5-[(3,4-difluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-1-methylsulfonylpiperidine-4-carboxamide
CID 121029141
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-1-(4-fluorophenyl)sulfonylpiperidine-4-carboxamide
CID 7718644
1-(4-fluorophenyl)sulfonyl-N-[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]piperidine-3-carboxamide
CID 55414484
N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-1-[(3-bromophenyl)methylsulfonyl]piperidine-4-carboxamide
CID 100685419
1-methylsulfonyl-N-[5-[(4-nitrophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide
CID 121029125
1-(benzenesulfonyl)-N-(1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide
CID 23826158
1-(4-methylsulfanylphenyl)sulfonyl-N-(5-phenyl-1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide
CID 100710873
4-N-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-1-N-phenylpiperidine-1,4-dicarboxamide
CID 4882531

Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide?
The IUPAC name of 1-(benzenesulfonyl)-N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide (CID 2541605) is 1-(benzenesulfonyl)-N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide.
What is the SMILES notation for 1-(benzenesulfonyl)-N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide?
The canonical SMILES for 1-(benzenesulfonyl)-N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide is O=C(Nc1nnc(SCc2ccc(F)cc2)s1)C1CCN(S(=O)(=O)c2ccccc2)CC1.
What is the InChIKey of 1-(benzenesulfonyl)-N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide?
The InChIKey is WQLQOSHQXACWHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN4O3S3/c22-17-8-6-15(7-9-17)14-30-21-25-24-20(31-21)23-19(27)16-10-12-26(13-11-16)32(28,29)18-4-2-1-3-5-18/h1-9,16H,10-14H2,(H,23,24,27).
What are the key properties of 1-(benzenesulfonyl)-N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide?
1-(benzenesulfonyl)-N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide has a molecular weight of 492.62 g/mol, XLogP of 4.01, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)-N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide is sourced from PubChem (CID 2541605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).