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

C15H11F2N3OS3 — CID 121029575

IUPACN-[5-[(3,4-difluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-methylthiophene-2-carboxamide
SMILESCc1csc(C(=O)Nc2nnc(SCc3ccc(F)c(F)c3)s2)c1
InChIInChI=1S/C15H11F2N3OS3/c1-8-4-12(22-6-8)13(21)18-14-19-20-15(24-14)23-7-9-2-3-10(16)11(17)5-9/h2-6H,7H2,1H3,(H,18,19,21)
InChIKeyHDTWCXRJEGPZIN-UHFFFAOYSA-N
MW383.47 g/mol
LogP4.73
Rot. Bonds5

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

N-[5-[(3,4-difluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-methylthiophene-2-carboxamide (PubChem CID 121029575) has the molecular formula C15H11F2N3OS3 and a molecular weight of 383.47 g/mol. Its IUPAC name is N-[5-[(3,4-difluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-methylthiophene-2-carboxamide.

Molecular Properties

Compound NameN-[5-[(3,4-difluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-methylthiophene-2-carboxamide
PubChem CID121029575
Molecular FormulaC15H11F2N3OS3
Molecular Weight383.47 g/mol
Exact Mass383.00
IUPAC NameN-[5-[(3,4-difluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-methylthiophene-2-carboxamide
SMILESCc1csc(C(=O)Nc2nnc(SCc3ccc(F)c(F)c3)s2)c1
InChIInChI=1S/C15H11F2N3OS3/c1-8-4-12(22-6-8)13(21)18-14-19-20-15(24-14)23-7-9-2-3-10(16)11(17)5-9/h2-6H,7H2,1H3,(H,18,19,21)
InChIKeyHDTWCXRJEGPZIN-UHFFFAOYSA-N
XLogP4.73
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.47
LogP ≤ 54.73
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

4-methyl-N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)thiophene-2-carboxamide
CID 121029454
N-[5-[2-(3,5-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-4-methylthiophene-2-carboxamide
CID 121029479
4-methyl-N-[5-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]thiophene-2-carboxamide
CID 121029532
2-fluoro-N-[5-[(3-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 18864454
N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2,5-dimethylbenzamide
CID 8800529
N-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3,4-dimethylbenzamide
CID 44957849
N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-methylbenzamide
CID 3319397
N-[5-[(3-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3,4-dimethylbenzamide
CID 4108112
N-[5-[(3,4-difluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-1-methylsulfonylpiperidine-4-carboxamide
CID 121029141
N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]thiophene-2-carboxamide
CID 3321824
2,4-dichloro-N-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 3310673
2-(2-fluorophenyl)-N-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 4812592

Frequently Asked Questions

What is the IUPAC name of N-[5-[(3,4-difluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-methylthiophene-2-carboxamide?
The IUPAC name of N-[5-[(3,4-difluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-methylthiophene-2-carboxamide (CID 121029575) is N-[5-[(3,4-difluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-methylthiophene-2-carboxamide.
What is the SMILES notation for N-[5-[(3,4-difluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-methylthiophene-2-carboxamide?
The canonical SMILES for N-[5-[(3,4-difluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-methylthiophene-2-carboxamide is Cc1csc(C(=O)Nc2nnc(SCc3ccc(F)c(F)c3)s2)c1.
What is the InChIKey of N-[5-[(3,4-difluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-methylthiophene-2-carboxamide?
The InChIKey is HDTWCXRJEGPZIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11F2N3OS3/c1-8-4-12(22-6-8)13(21)18-14-19-20-15(24-14)23-7-9-2-3-10(16)11(17)5-9/h2-6H,7H2,1H3,(H,18,19,21).
What are the key properties of N-[5-[(3,4-difluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-methylthiophene-2-carboxamide?
N-[5-[(3,4-difluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-methylthiophene-2-carboxamide has a molecular weight of 383.47 g/mol, XLogP of 4.73, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(3,4-difluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-methylthiophene-2-carboxamide is sourced from PubChem (CID 121029575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).