N-[4-acetyl-5-(2,5-difluorophenyl)-5-methyl-1,3,4-thiadiazol-2-yl]acetamide

C13H13F2N3O2S — CID 127037279

IUPACN-[4-acetyl-5-(2,5-difluorophenyl)-5-methyl-1,3,4-thiadiazol-2-yl]acetamide
SMILESCC(=O)NC1=NN(C(C)=O)C(C)(c2cc(F)ccc2F)S1
InChIInChI=1S/C13H13F2N3O2S/c1-7(19)16-12-17-18(8(2)20)13(3,21-12)10-6-9(14)4-5-11(10)15/h4-6H,1-3H3,(H,16,17,19)
InChIKeyZNPRWNIBSOBUJO-UHFFFAOYSA-N
MW313.33 g/mol
LogP2.14
Rot. Bonds1

About N-[4-acetyl-5-(2,5-difluorophenyl)-5-methyl-1,3,4-thiadiazol-2-yl]acetamide

N-[4-acetyl-5-(2,5-difluorophenyl)-5-methyl-1,3,4-thiadiazol-2-yl]acetamide (PubChem CID 127037279) has the molecular formula C13H13F2N3O2S and a molecular weight of 313.33 g/mol. Its IUPAC name is N-[4-acetyl-5-(2,5-difluorophenyl)-5-methyl-1,3,4-thiadiazol-2-yl]acetamide.

Molecular Properties

Compound NameN-[4-acetyl-5-(2,5-difluorophenyl)-5-methyl-1,3,4-thiadiazol-2-yl]acetamide
PubChem CID127037279
Molecular FormulaC13H13F2N3O2S
Molecular Weight313.33 g/mol
Exact Mass313.07
IUPAC NameN-[4-acetyl-5-(2,5-difluorophenyl)-5-methyl-1,3,4-thiadiazol-2-yl]acetamide
SMILESCC(=O)NC1=NN(C(C)=O)C(C)(c2cc(F)ccc2F)S1
InChIInChI=1S/C13H13F2N3O2S/c1-7(19)16-12-17-18(8(2)20)13(3,21-12)10-6-9(14)4-5-11(10)15/h4-6H,1-3H3,(H,16,17,19)
InChIKeyZNPRWNIBSOBUJO-UHFFFAOYSA-N
XLogP2.14
TPSA61.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.33
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[4-acetyl-5-(2,5-difluorophenyl)-5-methyl-1,3,4-thiadiazol-2-yl]acetamide?
The IUPAC name of N-[4-acetyl-5-(2,5-difluorophenyl)-5-methyl-1,3,4-thiadiazol-2-yl]acetamide (CID 127037279) is N-[4-acetyl-5-(2,5-difluorophenyl)-5-methyl-1,3,4-thiadiazol-2-yl]acetamide.
What is the SMILES notation for N-[4-acetyl-5-(2,5-difluorophenyl)-5-methyl-1,3,4-thiadiazol-2-yl]acetamide?
The canonical SMILES for N-[4-acetyl-5-(2,5-difluorophenyl)-5-methyl-1,3,4-thiadiazol-2-yl]acetamide is CC(=O)NC1=NN(C(C)=O)C(C)(c2cc(F)ccc2F)S1.
What is the InChIKey of N-[4-acetyl-5-(2,5-difluorophenyl)-5-methyl-1,3,4-thiadiazol-2-yl]acetamide?
The InChIKey is ZNPRWNIBSOBUJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F2N3O2S/c1-7(19)16-12-17-18(8(2)20)13(3,21-12)10-6-9(14)4-5-11(10)15/h4-6H,1-3H3,(H,16,17,19).
What are the key properties of N-[4-acetyl-5-(2,5-difluorophenyl)-5-methyl-1,3,4-thiadiazol-2-yl]acetamide?
N-[4-acetyl-5-(2,5-difluorophenyl)-5-methyl-1,3,4-thiadiazol-2-yl]acetamide has a molecular weight of 313.33 g/mol, XLogP of 2.14, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-acetyl-5-(2,5-difluorophenyl)-5-methyl-1,3,4-thiadiazol-2-yl]acetamide is sourced from PubChem (CID 127037279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).