4-ethyl-N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]thiadiazole-5-carboxamide

C14H12FN5OS3 — CID 30582501

IUPAC4-ethyl-N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]thiadiazole-5-carboxamide
SMILESCCc1nnsc1C(=O)Nc1nnc(SCc2ccc(F)cc2)s1
InChIInChI=1S/C14H12FN5OS3/c1-2-10-11(24-20-17-10)12(21)16-13-18-19-14(23-13)22-7-8-3-5-9(15)6-4-8/h3-6H,2,7H2,1H3,(H,16,18,21)
InChIKeyLKNRZDFYJMFQIM-UHFFFAOYSA-N
MW381.48 g/mol
LogP3.64
Rot. Bonds6

About 4-ethyl-N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]thiadiazole-5-carboxamide

4-ethyl-N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]thiadiazole-5-carboxamide (PubChem CID 30582501) has the molecular formula C14H12FN5OS3 and a molecular weight of 381.48 g/mol. Its IUPAC name is 4-ethyl-N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]thiadiazole-5-carboxamide.

Molecular Properties

Compound Name4-ethyl-N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]thiadiazole-5-carboxamide
PubChem CID30582501
Molecular FormulaC14H12FN5OS3
Molecular Weight381.48 g/mol
Exact Mass381.02
IUPAC Name4-ethyl-N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]thiadiazole-5-carboxamide
SMILESCCc1nnsc1C(=O)Nc1nnc(SCc2ccc(F)cc2)s1
InChIInChI=1S/C14H12FN5OS3/c1-2-10-11(24-20-17-10)12(21)16-13-18-19-14(23-13)22-7-8-3-5-9(15)6-4-8/h3-6H,2,7H2,1H3,(H,16,18,21)
InChIKeyLKNRZDFYJMFQIM-UHFFFAOYSA-N
XLogP3.64
TPSA80.66 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.48
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-ethyl-N-[5-(pyridin-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]thiadiazole-5-carboxamide
CID 171355430
2-[[5-[(4-ethylthiadiazole-5-carbonyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid
CID 65205894
N-[5-[(2,5-difluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-methylthiadiazole-5-carboxamide
CID 121029235
N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]thiophene-2-carboxamide
CID 3321824
3,5-diacetamido-N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 2542260
N-[5-(cyclopentylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-4-ethylthiadiazole-5-carboxamide
CID 171343250
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
N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-methylbenzamide
CID 3319397
3,5-dichloro-4-ethoxy-N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 3323141
ethyl 4-[[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]amino]-4-oxobutanoate
CID 40636660
N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(4-pyrrol-1-ylphenyl)acetamide
CID 43071680

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]thiadiazole-5-carboxamide?
The IUPAC name of 4-ethyl-N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]thiadiazole-5-carboxamide (CID 30582501) is 4-ethyl-N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]thiadiazole-5-carboxamide.
What is the SMILES notation for 4-ethyl-N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]thiadiazole-5-carboxamide?
The canonical SMILES for 4-ethyl-N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]thiadiazole-5-carboxamide is CCc1nnsc1C(=O)Nc1nnc(SCc2ccc(F)cc2)s1.
What is the InChIKey of 4-ethyl-N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]thiadiazole-5-carboxamide?
The InChIKey is LKNRZDFYJMFQIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12FN5OS3/c1-2-10-11(24-20-17-10)12(21)16-13-18-19-14(23-13)22-7-8-3-5-9(15)6-4-8/h3-6H,2,7H2,1H3,(H,16,18,21).
What are the key properties of 4-ethyl-N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]thiadiazole-5-carboxamide?
4-ethyl-N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]thiadiazole-5-carboxamide has a molecular weight of 381.48 g/mol, XLogP of 3.64, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]thiadiazole-5-carboxamide is sourced from PubChem (CID 30582501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).