N-(2,5-dimethoxyphenyl)-N'-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butanediamide

C15H15F3N4O4S — CID 663499

IUPACN-(2,5-dimethoxyphenyl)-N'-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butanediamide
SMILESCOc1ccc(OC)c(NC(=O)CCC(=O)Nc2nnc(C(F)(F)F)s2)c1
InChIInChI=1S/C15H15F3N4O4S/c1-25-8-3-4-10(26-2)9(7-8)19-11(23)5-6-12(24)20-14-22-21-13(27-14)15(16,17)18/h3-4,7H,5-6H2,1-2H3,(H,19,23)(H,20,22,24)
InChIKeyKXKHKZJGYYECTF-UHFFFAOYSA-N
MW404.37 g/mol
LogP2.93
Rot. Bonds7

About N-(2,5-dimethoxyphenyl)-N'-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butanediamide

N-(2,5-dimethoxyphenyl)-N'-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butanediamide (PubChem CID 663499) has the molecular formula C15H15F3N4O4S and a molecular weight of 404.37 g/mol. Its IUPAC name is N-(2,5-dimethoxyphenyl)-N'-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butanediamide.

Molecular Properties

Compound NameN-(2,5-dimethoxyphenyl)-N'-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butanediamide
PubChem CID663499
Molecular FormulaC15H15F3N4O4S
Molecular Weight404.37 g/mol
Exact Mass404.08
IUPAC NameN-(2,5-dimethoxyphenyl)-N'-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butanediamide
SMILESCOc1ccc(OC)c(NC(=O)CCC(=O)Nc2nnc(C(F)(F)F)s2)c1
InChIInChI=1S/C15H15F3N4O4S/c1-25-8-3-4-10(26-2)9(7-8)19-11(23)5-6-12(24)20-14-22-21-13(27-14)15(16,17)18/h3-4,7H,5-6H2,1-2H3,(H,19,23)(H,20,22,24)
InChIKeyKXKHKZJGYYECTF-UHFFFAOYSA-N
XLogP2.93
TPSA102.44 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.37
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(2,5-dimethoxyphenyl)-N'-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butanediamide?
The IUPAC name of N-(2,5-dimethoxyphenyl)-N'-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butanediamide (CID 663499) is N-(2,5-dimethoxyphenyl)-N'-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butanediamide.
What is the SMILES notation for N-(2,5-dimethoxyphenyl)-N'-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butanediamide?
The canonical SMILES for N-(2,5-dimethoxyphenyl)-N'-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butanediamide is COc1ccc(OC)c(NC(=O)CCC(=O)Nc2nnc(C(F)(F)F)s2)c1.
What is the InChIKey of N-(2,5-dimethoxyphenyl)-N'-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butanediamide?
The InChIKey is KXKHKZJGYYECTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F3N4O4S/c1-25-8-3-4-10(26-2)9(7-8)19-11(23)5-6-12(24)20-14-22-21-13(27-14)15(16,17)18/h3-4,7H,5-6H2,1-2H3,(H,19,23)(H,20,22,24).
What are the key properties of N-(2,5-dimethoxyphenyl)-N'-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butanediamide?
N-(2,5-dimethoxyphenyl)-N'-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butanediamide has a molecular weight of 404.37 g/mol, XLogP of 2.93, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,5-dimethoxyphenyl)-N'-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butanediamide is sourced from PubChem (CID 663499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).