2-[[5-(butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[2-(difluoromethylsulfanyl)phenyl]acetamide

C15H18F2N4OS3 — CID 16591486

IUPAC2-[[5-(butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[2-(difluoromethylsulfanyl)phenyl]acetamide
SMILESCCCCNc1nnc(SCC(=O)Nc2ccccc2SC(F)F)s1
InChIInChI=1S/C15H18F2N4OS3/c1-2-3-8-18-14-20-21-15(25-14)23-9-12(22)19-10-6-4-5-7-11(10)24-13(16)17/h4-7,13H,2-3,8-9H2,1H3,(H,18,20)(H,19,22)
InChIKeyWWJLECAKMHZZQJ-UHFFFAOYSA-N
MW404.53 g/mol
LogP4.80
Rot. Bonds10

About 2-[[5-(butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[2-(difluoromethylsulfanyl)phenyl]acetamide

2-[[5-(butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[2-(difluoromethylsulfanyl)phenyl]acetamide (PubChem CID 16591486) has the molecular formula C15H18F2N4OS3 and a molecular weight of 404.53 g/mol. Its IUPAC name is 2-[[5-(butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[2-(difluoromethylsulfanyl)phenyl]acetamide.

Molecular Properties

Compound Name2-[[5-(butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[2-(difluoromethylsulfanyl)phenyl]acetamide
PubChem CID16591486
Molecular FormulaC15H18F2N4OS3
Molecular Weight404.53 g/mol
Exact Mass404.06
IUPAC Name2-[[5-(butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[2-(difluoromethylsulfanyl)phenyl]acetamide
SMILESCCCCNc1nnc(SCC(=O)Nc2ccccc2SC(F)F)s1
InChIInChI=1S/C15H18F2N4OS3/c1-2-3-8-18-14-20-21-15(25-14)23-9-12(22)19-10-6-4-5-7-11(10)24-13(16)17/h4-7,13H,2-3,8-9H2,1H3,(H,18,20)(H,19,22)
InChIKeyWWJLECAKMHZZQJ-UHFFFAOYSA-N
XLogP4.80
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.53
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[2-(difluoromethylsulfanyl)phenyl]acetamide?
The IUPAC name of 2-[[5-(butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[2-(difluoromethylsulfanyl)phenyl]acetamide (CID 16591486) is 2-[[5-(butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[2-(difluoromethylsulfanyl)phenyl]acetamide.
What is the SMILES notation for 2-[[5-(butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[2-(difluoromethylsulfanyl)phenyl]acetamide?
The canonical SMILES for 2-[[5-(butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[2-(difluoromethylsulfanyl)phenyl]acetamide is CCCCNc1nnc(SCC(=O)Nc2ccccc2SC(F)F)s1.
What is the InChIKey of 2-[[5-(butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[2-(difluoromethylsulfanyl)phenyl]acetamide?
The InChIKey is WWJLECAKMHZZQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F2N4OS3/c1-2-3-8-18-14-20-21-15(25-14)23-9-12(22)19-10-6-4-5-7-11(10)24-13(16)17/h4-7,13H,2-3,8-9H2,1H3,(H,18,20)(H,19,22).
What are the key properties of 2-[[5-(butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[2-(difluoromethylsulfanyl)phenyl]acetamide?
2-[[5-(butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[2-(difluoromethylsulfanyl)phenyl]acetamide has a molecular weight of 404.53 g/mol, XLogP of 4.80, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[2-(difluoromethylsulfanyl)phenyl]acetamide is sourced from PubChem (CID 16591486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).