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

C15H15F3N4O3S — CID 3697745

IUPACN-[(4-methoxyphenyl)methyl]-N'-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butanediamide
SMILESCOc1ccc(CNC(=O)CCC(=O)Nc2nnc(C(F)(F)F)s2)cc1
InChIInChI=1S/C15H15F3N4O3S/c1-25-10-4-2-9(3-5-10)8-19-11(23)6-7-12(24)20-14-22-21-13(26-14)15(16,17)18/h2-5H,6-8H2,1H3,(H,19,23)(H,20,22,24)
InChIKeyQLPNZDZXFDXHHR-UHFFFAOYSA-N
MW388.37 g/mol
LogP2.60
Rot. Bonds7

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

N-[(4-methoxyphenyl)methyl]-N'-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butanediamide (PubChem CID 3697745) has the molecular formula C15H15F3N4O3S and a molecular weight of 388.37 g/mol. Its IUPAC name is N-[(4-methoxyphenyl)methyl]-N'-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butanediamide.

Molecular Properties

Compound NameN-[(4-methoxyphenyl)methyl]-N'-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butanediamide
PubChem CID3697745
Molecular FormulaC15H15F3N4O3S
Molecular Weight388.37 g/mol
Exact Mass388.08
IUPAC NameN-[(4-methoxyphenyl)methyl]-N'-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butanediamide
SMILESCOc1ccc(CNC(=O)CCC(=O)Nc2nnc(C(F)(F)F)s2)cc1
InChIInChI=1S/C15H15F3N4O3S/c1-25-10-4-2-9(3-5-10)8-19-11(23)6-7-12(24)20-14-22-21-13(26-14)15(16,17)18/h2-5H,6-8H2,1H3,(H,19,23)(H,20,22,24)
InChIKeyQLPNZDZXFDXHHR-UHFFFAOYSA-N
XLogP2.60
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.37
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(4-methoxyphenyl)methyl]-N'-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butanediamide?
The IUPAC name of N-[(4-methoxyphenyl)methyl]-N'-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butanediamide (CID 3697745) is N-[(4-methoxyphenyl)methyl]-N'-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butanediamide.
What is the SMILES notation for N-[(4-methoxyphenyl)methyl]-N'-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butanediamide?
The canonical SMILES for N-[(4-methoxyphenyl)methyl]-N'-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butanediamide is COc1ccc(CNC(=O)CCC(=O)Nc2nnc(C(F)(F)F)s2)cc1.
What is the InChIKey of N-[(4-methoxyphenyl)methyl]-N'-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butanediamide?
The InChIKey is QLPNZDZXFDXHHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F3N4O3S/c1-25-10-4-2-9(3-5-10)8-19-11(23)6-7-12(24)20-14-22-21-13(26-14)15(16,17)18/h2-5H,6-8H2,1H3,(H,19,23)(H,20,22,24).
What are the key properties of N-[(4-methoxyphenyl)methyl]-N'-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butanediamide?
N-[(4-methoxyphenyl)methyl]-N'-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butanediamide has a molecular weight of 388.37 g/mol, XLogP of 2.60, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methoxyphenyl)methyl]-N'-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butanediamide is sourced from PubChem (CID 3697745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).