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

C17H20ClFN4OS2 — CID 100689609

IUPAC1-[(4-chloro-2-fluorophenyl)methyl]-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide
SMILESCCSc1nnc(NC(=O)C2CCN(Cc3ccc(Cl)cc3F)CC2)s1
InChIInChI=1S/C17H20ClFN4OS2/c1-2-25-17-22-21-16(26-17)20-15(24)11-5-7-23(8-6-11)10-12-3-4-13(18)9-14(12)19/h3-4,9,11H,2,5-8,10H2,1H3,(H,20,21,24)
InChIKeyNSJPBUYDCMNGID-UHFFFAOYSA-N
MW414.96 g/mol
LogP4.29
Rot. Bonds6

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

1-[(4-chloro-2-fluorophenyl)methyl]-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide (PubChem CID 100689609) has the molecular formula C17H20ClFN4OS2 and a molecular weight of 414.96 g/mol. Its IUPAC name is 1-[(4-chloro-2-fluorophenyl)methyl]-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[(4-chloro-2-fluorophenyl)methyl]-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide
PubChem CID100689609
Molecular FormulaC17H20ClFN4OS2
Molecular Weight414.96 g/mol
Exact Mass414.08
IUPAC Name1-[(4-chloro-2-fluorophenyl)methyl]-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide
SMILESCCSc1nnc(NC(=O)C2CCN(Cc3ccc(Cl)cc3F)CC2)s1
InChIInChI=1S/C17H20ClFN4OS2/c1-2-25-17-22-21-16(26-17)20-15(24)11-5-7-23(8-6-11)10-12-3-4-13(18)9-14(12)19/h3-4,9,11H,2,5-8,10H2,1H3,(H,20,21,24)
InChIKeyNSJPBUYDCMNGID-UHFFFAOYSA-N
XLogP4.29
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.96
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

1-[(4-chloro-2-fluorophenyl)methyl]-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide
CID 100689643
1-[(2-fluorophenyl)methyl]-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide
CID 100586770
1-[(2,6-dichlorophenyl)methyl]-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide
CID 100729276
1-[(4-chloro-2-fluorophenyl)methyl]-N-phenylpiperidine-4-carboxamide
CID 99826811
1-[(3-chlorophenyl)methyl]-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide
CID 100707741
1-[(4-chloro-2-fluorophenyl)methyl]-N-pentan-3-ylpiperidine-4-carboxamide
CID 100689176
1-[(4-chloro-2-fluorophenyl)methyl]-N-(3-chloro-4-methylphenyl)piperidine-4-carboxamide
CID 100684708
1-[(4-bromophenyl)methyl]-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide
CID 100712323
1-[(4-chloro-2-fluorophenyl)methyl]-N-[(1R)-1-phenylpropyl]piperidine-4-carboxamide
CID 100686841
N-(4-bromo-3-methylphenyl)-1-[(4-chloro-2-fluorophenyl)methyl]piperidine-4-carboxamide
CID 100684851
2-(4-chloro-2-fluorophenyl)-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide
CID 100627452
N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-1-[(4-fluorophenyl)methylsulfonyl]piperidine-4-carboxamide
CID 100690342

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chloro-2-fluorophenyl)methyl]-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide?
The IUPAC name of 1-[(4-chloro-2-fluorophenyl)methyl]-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide (CID 100689609) is 1-[(4-chloro-2-fluorophenyl)methyl]-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide.
What is the SMILES notation for 1-[(4-chloro-2-fluorophenyl)methyl]-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide?
The canonical SMILES for 1-[(4-chloro-2-fluorophenyl)methyl]-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide is CCSc1nnc(NC(=O)C2CCN(Cc3ccc(Cl)cc3F)CC2)s1.
What is the InChIKey of 1-[(4-chloro-2-fluorophenyl)methyl]-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide?
The InChIKey is NSJPBUYDCMNGID-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClFN4OS2/c1-2-25-17-22-21-16(26-17)20-15(24)11-5-7-23(8-6-11)10-12-3-4-13(18)9-14(12)19/h3-4,9,11H,2,5-8,10H2,1H3,(H,20,21,24).
What are the key properties of 1-[(4-chloro-2-fluorophenyl)methyl]-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide?
1-[(4-chloro-2-fluorophenyl)methyl]-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide has a molecular weight of 414.96 g/mol, XLogP of 4.29, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chloro-2-fluorophenyl)methyl]-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide is sourced from PubChem (CID 100689609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).