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

C17H21FN4O3S3 — CID 100690342

IUPACN-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-1-[(4-fluorophenyl)methylsulfonyl]piperidine-4-carboxamide
SMILESCCSc1nnc(NC(=O)C2CCN(S(=O)(=O)Cc3ccc(F)cc3)CC2)s1
InChIInChI=1S/C17H21FN4O3S3/c1-2-26-17-21-20-16(27-17)19-15(23)13-7-9-22(10-8-13)28(24,25)11-12-3-5-14(18)6-4-12/h3-6,13H,2,7-11H2,1H3,(H,19,20,23)
InChIKeyTZPRKCRPYLUMKZ-UHFFFAOYSA-N
MW444.58 g/mol
LogP2.97
Rot. Bonds7

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

N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-1-[(4-fluorophenyl)methylsulfonyl]piperidine-4-carboxamide (PubChem CID 100690342) has the molecular formula C17H21FN4O3S3 and a molecular weight of 444.58 g/mol. Its IUPAC name is N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-1-[(4-fluorophenyl)methylsulfonyl]piperidine-4-carboxamide.

Molecular Properties

Compound NameN-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-1-[(4-fluorophenyl)methylsulfonyl]piperidine-4-carboxamide
PubChem CID100690342
Molecular FormulaC17H21FN4O3S3
Molecular Weight444.58 g/mol
Exact Mass444.08
IUPAC NameN-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-1-[(4-fluorophenyl)methylsulfonyl]piperidine-4-carboxamide
SMILESCCSc1nnc(NC(=O)C2CCN(S(=O)(=O)Cc3ccc(F)cc3)CC2)s1
InChIInChI=1S/C17H21FN4O3S3/c1-2-26-17-21-20-16(27-17)19-15(23)13-7-9-22(10-8-13)28(24,25)11-12-3-5-14(18)6-4-12/h3-6,13H,2,7-11H2,1H3,(H,19,20,23)
InChIKeyTZPRKCRPYLUMKZ-UHFFFAOYSA-N
XLogP2.97
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.58
LogP ≤ 52.97
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 N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-1-[(4-fluorophenyl)methylsulfonyl]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

methyl 2-[[5-[[1-[(4-chlorophenyl)methylsulfonyl]piperidine-4-carbonyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 100600185
1-(benzenesulfonyl)-N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide
CID 2541605
1-(4-fluorophenyl)sulfonyl-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide
CID 100654438
N-[5-[(3,4-difluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-1-methylsulfonylpiperidine-4-carboxamide
CID 121029141
N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-1-[(3-bromophenyl)methylsulfonyl]piperidine-4-carboxamide
CID 100685419
N-[(2R)-butan-2-yl]-1-[(4-fluorophenyl)methylsulfonyl]piperidine-4-carboxamide
CID 92802421
N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]cyclohexanecarboxamide
CID 8800522
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-1-(4-fluorophenyl)sulfonylpiperidine-4-carboxamide
CID 7718644
1-[(4-chloro-2-fluorophenyl)methyl]-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide
CID 100689609
N-(2,5-dichlorophenyl)-1-[(4-fluorophenyl)methylsulfonyl]piperidine-4-carboxamide
CID 92642633
1-(2,2-dimethylpropanoyl)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide
CID 18154817
1-methylsulfonyl-N-[5-[(4-nitrophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide
CID 121029125

Frequently Asked Questions

What is the IUPAC name of N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-1-[(4-fluorophenyl)methylsulfonyl]piperidine-4-carboxamide?
The IUPAC name of N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-1-[(4-fluorophenyl)methylsulfonyl]piperidine-4-carboxamide (CID 100690342) is N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-1-[(4-fluorophenyl)methylsulfonyl]piperidine-4-carboxamide.
What is the SMILES notation for N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-1-[(4-fluorophenyl)methylsulfonyl]piperidine-4-carboxamide?
The canonical SMILES for N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-1-[(4-fluorophenyl)methylsulfonyl]piperidine-4-carboxamide is CCSc1nnc(NC(=O)C2CCN(S(=O)(=O)Cc3ccc(F)cc3)CC2)s1.
What is the InChIKey of N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-1-[(4-fluorophenyl)methylsulfonyl]piperidine-4-carboxamide?
The InChIKey is TZPRKCRPYLUMKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21FN4O3S3/c1-2-26-17-21-20-16(27-17)19-15(23)13-7-9-22(10-8-13)28(24,25)11-12-3-5-14(18)6-4-12/h3-6,13H,2,7-11H2,1H3,(H,19,20,23).
What are the key properties of N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-1-[(4-fluorophenyl)methylsulfonyl]piperidine-4-carboxamide?
N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-1-[(4-fluorophenyl)methylsulfonyl]piperidine-4-carboxamide has a molecular weight of 444.58 g/mol, XLogP of 2.97, 7 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)-1-[(4-fluorophenyl)methylsulfonyl]piperidine-4-carboxamide is sourced from PubChem (CID 100690342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).