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

C18H22ClFN4OS2 — CID 100689643

IUPAC1-[(4-chloro-2-fluorophenyl)methyl]-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide
SMILESCCCSc1nnc(NC(=O)C2CCN(Cc3ccc(Cl)cc3F)CC2)s1
InChIInChI=1S/C18H22ClFN4OS2/c1-2-9-26-18-23-22-17(27-18)21-16(25)12-5-7-24(8-6-12)11-13-3-4-14(19)10-15(13)20/h3-4,10,12H,2,5-9,11H2,1H3,(H,21,22,25)
InChIKeyJPCRBSUDYVETPT-UHFFFAOYSA-N
MW428.99 g/mol
LogP4.68
Rot. Bonds7

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

1-[(4-chloro-2-fluorophenyl)methyl]-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide (PubChem CID 100689643) has the molecular formula C18H22ClFN4OS2 and a molecular weight of 428.99 g/mol. Its IUPAC name is 1-[(4-chloro-2-fluorophenyl)methyl]-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[(4-chloro-2-fluorophenyl)methyl]-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide
PubChem CID100689643
Molecular FormulaC18H22ClFN4OS2
Molecular Weight428.99 g/mol
Exact Mass428.09
IUPAC Name1-[(4-chloro-2-fluorophenyl)methyl]-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide
SMILESCCCSc1nnc(NC(=O)C2CCN(Cc3ccc(Cl)cc3F)CC2)s1
InChIInChI=1S/C18H22ClFN4OS2/c1-2-9-26-18-23-22-17(27-18)21-16(25)12-5-7-24(8-6-12)11-13-3-4-14(19)10-15(13)20/h3-4,10,12H,2,5-9,11H2,1H3,(H,21,22,25)
InChIKeyJPCRBSUDYVETPT-UHFFFAOYSA-N
XLogP4.68
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.99
LogP ≤ 54.68
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-ethylsulfanyl-1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide
CID 100689609
1-[(2,6-dichlorophenyl)methyl]-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide
CID 100729276
1-[(4-bromophenyl)methyl]-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide
CID 100712323
2-(4-chloro-2-fluorophenyl)-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide
CID 100627452
1-[(2-fluorophenyl)methyl]-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide
CID 100586770
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-chlorophenyl)sulfonyl-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)piperidine-3-carboxamide
CID 133189618
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

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chloro-2-fluorophenyl)methyl]-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide?
The IUPAC name of 1-[(4-chloro-2-fluorophenyl)methyl]-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide (CID 100689643) is 1-[(4-chloro-2-fluorophenyl)methyl]-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide.
What is the SMILES notation for 1-[(4-chloro-2-fluorophenyl)methyl]-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide?
The canonical SMILES for 1-[(4-chloro-2-fluorophenyl)methyl]-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide is CCCSc1nnc(NC(=O)C2CCN(Cc3ccc(Cl)cc3F)CC2)s1.
What is the InChIKey of 1-[(4-chloro-2-fluorophenyl)methyl]-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide?
The InChIKey is JPCRBSUDYVETPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClFN4OS2/c1-2-9-26-18-23-22-17(27-18)21-16(25)12-5-7-24(8-6-12)11-13-3-4-14(19)10-15(13)20/h3-4,10,12H,2,5-9,11H2,1H3,(H,21,22,25).
What are the key properties of 1-[(4-chloro-2-fluorophenyl)methyl]-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide?
1-[(4-chloro-2-fluorophenyl)methyl]-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide has a molecular weight of 428.99 g/mol, XLogP of 4.68, 7 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-propylsulfanyl-1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide is sourced from PubChem (CID 100689643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).