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

C17H13F3N4O2S2 — CID 2429622

IUPACN-[4-(difluoromethoxy)phenyl]-2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
SMILESO=C(CSc1nnc(Nc2ccccc2F)s1)Nc1ccc(OC(F)F)cc1
InChIInChI=1S/C17H13F3N4O2S2/c18-12-3-1-2-4-13(12)22-16-23-24-17(28-16)27-9-14(25)21-10-5-7-11(8-6-10)26-15(19)20/h1-8,15H,9H2,(H,21,25)(H,22,23)
InChIKeyRWZUMCTVVGPSLN-UHFFFAOYSA-N
MW426.45 g/mol
LogP4.75
Rot. Bonds8

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

N-[4-(difluoromethoxy)phenyl]-2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide (PubChem CID 2429622) has the molecular formula C17H13F3N4O2S2 and a molecular weight of 426.45 g/mol. Its IUPAC name is N-[4-(difluoromethoxy)phenyl]-2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-[4-(difluoromethoxy)phenyl]-2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
PubChem CID2429622
Molecular FormulaC17H13F3N4O2S2
Molecular Weight426.45 g/mol
Exact Mass426.04
IUPAC NameN-[4-(difluoromethoxy)phenyl]-2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
SMILESO=C(CSc1nnc(Nc2ccccc2F)s1)Nc1ccc(OC(F)F)cc1
InChIInChI=1S/C17H13F3N4O2S2/c18-12-3-1-2-4-13(12)22-16-23-24-17(28-16)27-9-14(25)21-10-5-7-11(8-6-10)26-15(19)20/h1-8,15H,9H2,(H,21,25)(H,22,23)
InChIKeyRWZUMCTVVGPSLN-UHFFFAOYSA-N
XLogP4.75
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.45
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[4-(difluoromethoxy)phenyl]-2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
The IUPAC name of N-[4-(difluoromethoxy)phenyl]-2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide (CID 2429622) is N-[4-(difluoromethoxy)phenyl]-2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide.
What is the SMILES notation for N-[4-(difluoromethoxy)phenyl]-2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
The canonical SMILES for N-[4-(difluoromethoxy)phenyl]-2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide is O=C(CSc1nnc(Nc2ccccc2F)s1)Nc1ccc(OC(F)F)cc1.
What is the InChIKey of N-[4-(difluoromethoxy)phenyl]-2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
The InChIKey is RWZUMCTVVGPSLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F3N4O2S2/c18-12-3-1-2-4-13(12)22-16-23-24-17(28-16)27-9-14(25)21-10-5-7-11(8-6-10)26-15(19)20/h1-8,15H,9H2,(H,21,25)(H,22,23).
What are the key properties of N-[4-(difluoromethoxy)phenyl]-2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
N-[4-(difluoromethoxy)phenyl]-2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide has a molecular weight of 426.45 g/mol, XLogP of 4.75, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(difluoromethoxy)phenyl]-2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 2429622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).