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

C18H16F2N4OS3 — CID 3877795

IUPAC2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[4-(difluoromethylsulfanyl)phenyl]acetamide
SMILESO=C(CSc1nnc(NCc2ccccc2)s1)Nc1ccc(SC(F)F)cc1
InChIInChI=1S/C18H16F2N4OS3/c19-16(20)27-14-8-6-13(7-9-14)22-15(25)11-26-18-24-23-17(28-18)21-10-12-4-2-1-3-5-12/h1-9,16H,10-11H2,(H,21,23)(H,22,25)
InChIKeyXOEMMAPEGRLLSX-UHFFFAOYSA-N
MW438.55 g/mol
LogP5.20
Rot. Bonds9

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

2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[4-(difluoromethylsulfanyl)phenyl]acetamide (PubChem CID 3877795) has the molecular formula C18H16F2N4OS3 and a molecular weight of 438.55 g/mol. Its IUPAC name is 2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[4-(difluoromethylsulfanyl)phenyl]acetamide.

Molecular Properties

Compound Name2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[4-(difluoromethylsulfanyl)phenyl]acetamide
PubChem CID3877795
Molecular FormulaC18H16F2N4OS3
Molecular Weight438.55 g/mol
Exact Mass438.05
IUPAC Name2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[4-(difluoromethylsulfanyl)phenyl]acetamide
SMILESO=C(CSc1nnc(NCc2ccccc2)s1)Nc1ccc(SC(F)F)cc1
InChIInChI=1S/C18H16F2N4OS3/c19-16(20)27-14-8-6-13(7-9-14)22-15(25)11-26-18-24-23-17(28-18)21-10-12-4-2-1-3-5-12/h1-9,16H,10-11H2,(H,21,23)(H,22,25)
InChIKeyXOEMMAPEGRLLSX-UHFFFAOYSA-N
XLogP5.20
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.55
LogP ≤ 55.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[4-(difluoromethylsulfanyl)phenyl]acetamide?
The IUPAC name of 2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[4-(difluoromethylsulfanyl)phenyl]acetamide (CID 3877795) is 2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[4-(difluoromethylsulfanyl)phenyl]acetamide.
What is the SMILES notation for 2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[4-(difluoromethylsulfanyl)phenyl]acetamide?
The canonical SMILES for 2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[4-(difluoromethylsulfanyl)phenyl]acetamide is O=C(CSc1nnc(NCc2ccccc2)s1)Nc1ccc(SC(F)F)cc1.
What is the InChIKey of 2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[4-(difluoromethylsulfanyl)phenyl]acetamide?
The InChIKey is XOEMMAPEGRLLSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F2N4OS3/c19-16(20)27-14-8-6-13(7-9-14)22-15(25)11-26-18-24-23-17(28-18)21-10-12-4-2-1-3-5-12/h1-9,16H,10-11H2,(H,21,23)(H,22,25).
What are the key properties of 2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[4-(difluoromethylsulfanyl)phenyl]acetamide?
2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[4-(difluoromethylsulfanyl)phenyl]acetamide has a molecular weight of 438.55 g/mol, XLogP of 5.20, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[4-(difluoromethylsulfanyl)phenyl]acetamide is sourced from PubChem (CID 3877795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).