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

C13H13F2N3OS — CID 166568180

IUPACN-[5-[(2,3-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-methylpropanamide
SMILESCC(C)C(=O)Nc1nnc(Cc2cccc(F)c2F)s1
InChIInChI=1S/C13H13F2N3OS/c1-7(2)12(19)16-13-18-17-10(20-13)6-8-4-3-5-9(14)11(8)15/h3-5,7H,6H2,1-2H3,(H,16,18,19)
InChIKeyBZCXGTUVLGBIGB-UHFFFAOYSA-N
MW297.33 g/mol
LogP3.00
Rot. Bonds4

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

N-[5-[(2,3-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-methylpropanamide (PubChem CID 166568180) has the molecular formula C13H13F2N3OS and a molecular weight of 297.33 g/mol. Its IUPAC name is N-[5-[(2,3-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[5-[(2,3-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-methylpropanamide
PubChem CID166568180
Molecular FormulaC13H13F2N3OS
Molecular Weight297.33 g/mol
Exact Mass297.07
IUPAC NameN-[5-[(2,3-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-methylpropanamide
SMILESCC(C)C(=O)Nc1nnc(Cc2cccc(F)c2F)s1
InChIInChI=1S/C13H13F2N3OS/c1-7(2)12(19)16-13-18-17-10(20-13)6-8-4-3-5-9(14)11(8)15/h3-5,7H,6H2,1-2H3,(H,16,18,19)
InChIKeyBZCXGTUVLGBIGB-UHFFFAOYSA-N
XLogP3.00
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.33
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[5-[(2,3-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-methylpropanamide?
The IUPAC name of N-[5-[(2,3-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-methylpropanamide (CID 166568180) is N-[5-[(2,3-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-methylpropanamide.
What is the SMILES notation for N-[5-[(2,3-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-methylpropanamide?
The canonical SMILES for N-[5-[(2,3-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-methylpropanamide is CC(C)C(=O)Nc1nnc(Cc2cccc(F)c2F)s1.
What is the InChIKey of N-[5-[(2,3-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-methylpropanamide?
The InChIKey is BZCXGTUVLGBIGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F2N3OS/c1-7(2)12(19)16-13-18-17-10(20-13)6-8-4-3-5-9(14)11(8)15/h3-5,7H,6H2,1-2H3,(H,16,18,19).
What are the key properties of N-[5-[(2,3-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-methylpropanamide?
N-[5-[(2,3-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-methylpropanamide has a molecular weight of 297.33 g/mol, XLogP of 3.00, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(2,3-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-methylpropanamide is sourced from PubChem (CID 166568180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).