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

C16H13F2N3O2S2 — CID 121029451

IUPACN-[5-[(2,5-difluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2,5-dimethylfuran-3-carboxamide
SMILESCc1cc(C(=O)Nc2nnc(SCc3cc(F)ccc3F)s2)c(C)o1
InChIInChI=1S/C16H13F2N3O2S2/c1-8-5-12(9(2)23-8)14(22)19-15-20-21-16(25-15)24-7-10-6-11(17)3-4-13(10)18/h3-6H,7H2,1-2H3,(H,19,20,22)
InChIKeySTXRJRUKBBNRKQ-UHFFFAOYSA-N
MW381.43 g/mol
LogP4.57
Rot. Bonds5

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

N-[5-[(2,5-difluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2,5-dimethylfuran-3-carboxamide (PubChem CID 121029451) has the molecular formula C16H13F2N3O2S2 and a molecular weight of 381.43 g/mol. Its IUPAC name is N-[5-[(2,5-difluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2,5-dimethylfuran-3-carboxamide.

Molecular Properties

Compound NameN-[5-[(2,5-difluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2,5-dimethylfuran-3-carboxamide
PubChem CID121029451
Molecular FormulaC16H13F2N3O2S2
Molecular Weight381.43 g/mol
Exact Mass381.04
IUPAC NameN-[5-[(2,5-difluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2,5-dimethylfuran-3-carboxamide
SMILESCc1cc(C(=O)Nc2nnc(SCc3cc(F)ccc3F)s2)c(C)o1
InChIInChI=1S/C16H13F2N3O2S2/c1-8-5-12(9(2)23-8)14(22)19-15-20-21-16(25-15)24-7-10-6-11(17)3-4-13(10)18/h3-6H,7H2,1-2H3,(H,19,20,22)
InChIKeySTXRJRUKBBNRKQ-UHFFFAOYSA-N
XLogP4.57
TPSA68.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.43
LogP ≤ 54.57
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-[(2,5-difluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-methylthiadiazole-5-carboxamide
CID 121029235
N-[5-[(3,5-dimethoxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2,5-dimethylfuran-3-carboxamide
CID 121029444
N-[5-[(2,5-difluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-[methyl(methylsulfonyl)amino]acetamide
CID 121029682
N-[5-[2-(diethylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2,5-dimethylfuran-3-carboxamide
CID 121029412
N-[5-[(2,4-difluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-methylbenzamide
CID 42805533
N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-methyl-1,2-oxazole-3-carboxamide
CID 17421080
N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2,5-dimethylbenzamide
CID 8800529
2-fluoro-N-[5-[(3-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 18864454
N-[5-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2,5-dimethylfuran-3-carboxamide
CID 121029419
N-[5-[2-(2,3-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2,5-dimethylfuran-3-carboxamide
CID 56766131
2-butoxy-N-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 18864518
2,4-dichloro-N-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 3310673

Frequently Asked Questions

What is the IUPAC name of N-[5-[(2,5-difluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2,5-dimethylfuran-3-carboxamide?
The IUPAC name of N-[5-[(2,5-difluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2,5-dimethylfuran-3-carboxamide (CID 121029451) is N-[5-[(2,5-difluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2,5-dimethylfuran-3-carboxamide.
What is the SMILES notation for N-[5-[(2,5-difluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2,5-dimethylfuran-3-carboxamide?
The canonical SMILES for N-[5-[(2,5-difluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2,5-dimethylfuran-3-carboxamide is Cc1cc(C(=O)Nc2nnc(SCc3cc(F)ccc3F)s2)c(C)o1.
What is the InChIKey of N-[5-[(2,5-difluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2,5-dimethylfuran-3-carboxamide?
The InChIKey is STXRJRUKBBNRKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F2N3O2S2/c1-8-5-12(9(2)23-8)14(22)19-15-20-21-16(25-15)24-7-10-6-11(17)3-4-13(10)18/h3-6H,7H2,1-2H3,(H,19,20,22).
What are the key properties of N-[5-[(2,5-difluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2,5-dimethylfuran-3-carboxamide?
N-[5-[(2,5-difluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2,5-dimethylfuran-3-carboxamide has a molecular weight of 381.43 g/mol, XLogP of 4.57, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(2,5-difluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2,5-dimethylfuran-3-carboxamide is sourced from PubChem (CID 121029451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).