N-[5-[(2,4-difluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]cyclopentanecarboxamide

C15H15F2N3OS2 — CID 42805536

IUPACN-[5-[(2,4-difluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]cyclopentanecarboxamide
SMILESO=C(Nc1nnc(SCc2ccc(F)cc2F)s1)C1CCCC1
InChIInChI=1S/C15H15F2N3OS2/c16-11-6-5-10(12(17)7-11)8-22-15-20-19-14(23-15)18-13(21)9-3-1-2-4-9/h5-7,9H,1-4,8H2,(H,18,19,21)
InChIKeyXIUYOTMYLDTNQA-UHFFFAOYSA-N
MW355.44 g/mol
LogP4.24
Rot. Bonds5

About N-[5-[(2,4-difluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]cyclopentanecarboxamide

N-[5-[(2,4-difluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]cyclopentanecarboxamide (PubChem CID 42805536) has the molecular formula C15H15F2N3OS2 and a molecular weight of 355.44 g/mol. Its IUPAC name is N-[5-[(2,4-difluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]cyclopentanecarboxamide.

Molecular Properties

Compound NameN-[5-[(2,4-difluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]cyclopentanecarboxamide
PubChem CID42805536
Molecular FormulaC15H15F2N3OS2
Molecular Weight355.44 g/mol
Exact Mass355.06
IUPAC NameN-[5-[(2,4-difluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]cyclopentanecarboxamide
SMILESO=C(Nc1nnc(SCc2ccc(F)cc2F)s1)C1CCCC1
InChIInChI=1S/C15H15F2N3OS2/c16-11-6-5-10(12(17)7-11)8-22-15-20-19-14(23-15)18-13(21)9-3-1-2-4-9/h5-7,9H,1-4,8H2,(H,18,19,21)
InChIKeyXIUYOTMYLDTNQA-UHFFFAOYSA-N
XLogP4.24
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.44
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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
N-[5-[(4-bromo-2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]cyclopropanecarboxamide
CID 42805790
N-[5-[(2,4-difluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-methylbenzamide
CID 42805533
methyl 4-[[5-(cyclohexanecarbonylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzoate
CID 4989089
(2R)-N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]oxolane-2-carboxamide
CID 41047629
N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-1-[(4-fluorophenyl)methyl]piperidine-3-carboxamide
CID 133160665
1-[(4-chloro-2-fluorophenyl)methyl]-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide
CID 100689609
N-[5-[(3,4-difluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-1-methylsulfonylpiperidine-4-carboxamide
CID 121029141
1-(benzenesulfonyl)-N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide
CID 2541605
1-[(4-chloro-2-fluorophenyl)methyl]-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide
CID 100689643
1-(2,4-difluorophenyl)-5-oxo-N-[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide
CID 146086493
N-[5-(2-piperidin-1-ylethylsulfanyl)-1,3,4-thiadiazol-2-yl]cyclohexanecarboxamide
CID 43816194

Frequently Asked Questions

What is the IUPAC name of N-[5-[(2,4-difluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]cyclopentanecarboxamide?
The IUPAC name of N-[5-[(2,4-difluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]cyclopentanecarboxamide (CID 42805536) is N-[5-[(2,4-difluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]cyclopentanecarboxamide.
What is the SMILES notation for N-[5-[(2,4-difluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]cyclopentanecarboxamide?
The canonical SMILES for N-[5-[(2,4-difluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]cyclopentanecarboxamide is O=C(Nc1nnc(SCc2ccc(F)cc2F)s1)C1CCCC1.
What is the InChIKey of N-[5-[(2,4-difluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]cyclopentanecarboxamide?
The InChIKey is XIUYOTMYLDTNQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F2N3OS2/c16-11-6-5-10(12(17)7-11)8-22-15-20-19-14(23-15)18-13(21)9-3-1-2-4-9/h5-7,9H,1-4,8H2,(H,18,19,21).
What are the key properties of N-[5-[(2,4-difluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]cyclopentanecarboxamide?
N-[5-[(2,4-difluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]cyclopentanecarboxamide has a molecular weight of 355.44 g/mol, XLogP of 4.24, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(2,4-difluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]cyclopentanecarboxamide is sourced from PubChem (CID 42805536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).