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

C22H23FN4OS2 — CID 133160665

IUPACN-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-1-[(4-fluorophenyl)methyl]piperidine-3-carboxamide
SMILESO=C(Nc1nnc(SCc2ccccc2)s1)C1CCCN(Cc2ccc(F)cc2)C1
InChIInChI=1S/C22H23FN4OS2/c23-19-10-8-16(9-11-19)13-27-12-4-7-18(14-27)20(28)24-21-25-26-22(30-21)29-15-17-5-2-1-3-6-17/h1-3,5-6,8-11,18H,4,7,12-15H2,(H,24,25,28)
InChIKeyVWSAVAOOGVUONT-UHFFFAOYSA-N
MW442.59 g/mol
LogP4.82
Rot. Bonds7

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

N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-1-[(4-fluorophenyl)methyl]piperidine-3-carboxamide (PubChem CID 133160665) has the molecular formula C22H23FN4OS2 and a molecular weight of 442.59 g/mol. Its IUPAC name is N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-1-[(4-fluorophenyl)methyl]piperidine-3-carboxamide.

Molecular Properties

Compound NameN-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-1-[(4-fluorophenyl)methyl]piperidine-3-carboxamide
PubChem CID133160665
Molecular FormulaC22H23FN4OS2
Molecular Weight442.59 g/mol
Exact Mass442.13
IUPAC NameN-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-1-[(4-fluorophenyl)methyl]piperidine-3-carboxamide
SMILESO=C(Nc1nnc(SCc2ccccc2)s1)C1CCCN(Cc2ccc(F)cc2)C1
InChIInChI=1S/C22H23FN4OS2/c23-19-10-8-16(9-11-19)13-27-12-4-7-18(14-27)20(28)24-21-25-26-22(30-21)29-15-17-5-2-1-3-6-17/h1-3,5-6,8-11,18H,4,7,12-15H2,(H,24,25,28)
InChIKeyVWSAVAOOGVUONT-UHFFFAOYSA-N
XLogP4.82
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.59
LogP ≤ 54.82
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

N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]cyclohexanecarboxamide
CID 8800522
1-(benzenesulfonyl)-N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide
CID 2541605
N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-1-[(4-chlorophenyl)methylsulfonyl]piperidine-3-carboxamide
CID 133235764
(3R)-1-[(4-fluorophenyl)methyl]-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]piperidine-3-carboxamide
CID 100736674
N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-1-(5-methylthiophen-2-yl)sulfonylpiperidine-3-carboxamide
CID 55527605
(3S)-N-benzhydryl-1-[(4-fluorophenyl)methyl]piperidine-3-carboxamide
CID 38102948
1-benzyl-N-(1,3-thiazol-2-yl)piperidine-3-carboxamide
CID 60548570
N-(2-ethylsulfanylphenyl)-1-[(4-fluorophenyl)methyl]piperidine-3-carboxamide
CID 46776821
N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)pyrrolidine-3-carboxamide;hydrochloride
CID 119677563
N-(2,4-difluorophenyl)-1-[(4-fluorophenyl)methyl]piperidine-3-carboxamide
CID 43923132
1-(4-fluorophenyl)sulfonyl-N-[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]piperidine-3-carboxamide
CID 55414484
(2R)-N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]oxolane-2-carboxamide
CID 41047629

Frequently Asked Questions

What is the IUPAC name of N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-1-[(4-fluorophenyl)methyl]piperidine-3-carboxamide?
The IUPAC name of N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-1-[(4-fluorophenyl)methyl]piperidine-3-carboxamide (CID 133160665) is N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-1-[(4-fluorophenyl)methyl]piperidine-3-carboxamide.
What is the SMILES notation for N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-1-[(4-fluorophenyl)methyl]piperidine-3-carboxamide?
The canonical SMILES for N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-1-[(4-fluorophenyl)methyl]piperidine-3-carboxamide is O=C(Nc1nnc(SCc2ccccc2)s1)C1CCCN(Cc2ccc(F)cc2)C1.
What is the InChIKey of N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-1-[(4-fluorophenyl)methyl]piperidine-3-carboxamide?
The InChIKey is VWSAVAOOGVUONT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN4OS2/c23-19-10-8-16(9-11-19)13-27-12-4-7-18(14-27)20(28)24-21-25-26-22(30-21)29-15-17-5-2-1-3-6-17/h1-3,5-6,8-11,18H,4,7,12-15H2,(H,24,25,28).
What are the key properties of N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-1-[(4-fluorophenyl)methyl]piperidine-3-carboxamide?
N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-1-[(4-fluorophenyl)methyl]piperidine-3-carboxamide has a molecular weight of 442.59 g/mol, XLogP of 4.82, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-1-[(4-fluorophenyl)methyl]piperidine-3-carboxamide is sourced from PubChem (CID 133160665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).