(E)-2-[[4-[5-[4-(2,5-dihydro-1,2,4-oxadiazol-3-yl)phenyl]-1,3-thiazol-2-yl]-3H-1,2,4-triazol-2-yl]methyl]-3-fluoroprop-2-en-1-amine

C17H18FN7OS — CID 169323712

IUPAC(E)-2-[[4-[5-[4-(2,5-dihydro-1,2,4-oxadiazol-3-yl)phenyl]-1,3-thiazol-2-yl]-3H-1,2,4-triazol-2-yl]methyl]-3-fluoroprop-2-en-1-amine
SMILESNC/C(=C\F)CN1CN(c2ncc(-c3ccc(C4=NCON4)cc3)s2)C=N1
InChIInChI=1S/C17H18FN7OS/c18-5-12(6-19)8-25-11-24(9-22-25)17-20-7-15(27-17)13-1-3-14(4-2-13)16-21-10-26-23-16/h1-5,7,9H,6,8,10-11,19H2,(H,21,23)/b12-5+
InChIKeyXSXZLEFUJCNUCE-LFYBBSHMSA-N
MW387.44 g/mol
LogP1.88
Rot. Bonds6

About (E)-2-[[4-[5-[4-(2,5-dihydro-1,2,4-oxadiazol-3-yl)phenyl]-1,3-thiazol-2-yl]-3H-1,2,4-triazol-2-yl]methyl]-3-fluoroprop-2-en-1-amine

(E)-2-[[4-[5-[4-(2,5-dihydro-1,2,4-oxadiazol-3-yl)phenyl]-1,3-thiazol-2-yl]-3H-1,2,4-triazol-2-yl]methyl]-3-fluoroprop-2-en-1-amine (PubChem CID 169323712) has the molecular formula C17H18FN7OS and a molecular weight of 387.44 g/mol. Its IUPAC name is (E)-2-[[4-[5-[4-(2,5-dihydro-1,2,4-oxadiazol-3-yl)phenyl]-1,3-thiazol-2-yl]-3H-1,2,4-triazol-2-yl]methyl]-3-fluoroprop-2-en-1-amine.

Molecular Properties

Compound Name(E)-2-[[4-[5-[4-(2,5-dihydro-1,2,4-oxadiazol-3-yl)phenyl]-1,3-thiazol-2-yl]-3H-1,2,4-triazol-2-yl]methyl]-3-fluoroprop-2-en-1-amine
PubChem CID169323712
Molecular FormulaC17H18FN7OS
Molecular Weight387.44 g/mol
Exact Mass387.13
IUPAC Name(E)-2-[[4-[5-[4-(2,5-dihydro-1,2,4-oxadiazol-3-yl)phenyl]-1,3-thiazol-2-yl]-3H-1,2,4-triazol-2-yl]methyl]-3-fluoroprop-2-en-1-amine
SMILESNC/C(=C\F)CN1CN(c2ncc(-c3ccc(C4=NCON4)cc3)s2)C=N1
InChIInChI=1S/C17H18FN7OS/c18-5-12(6-19)8-25-11-24(9-22-25)17-20-7-15(27-17)13-1-3-14(4-2-13)16-21-10-26-23-16/h1-5,7,9H,6,8,10-11,19H2,(H,21,23)/b12-5+
InChIKeyXSXZLEFUJCNUCE-LFYBBSHMSA-N
XLogP1.88
TPSA91.37 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.44
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (E)-2-[[4-[5-[4-(2,5-dihydro-1,2,4-oxadiazol-3-yl)phenyl]-1,3-thiazol-2-yl]-3H-1,2,4-triazol-2-yl]methyl]-3-fluoroprop-2-en-1-amine with MolForge

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Related Compounds

CID 139510742
CID 139510742
CID 139575181
CID 139575181
CID 139558016
CID 139558016
CID 171488520
CID 171488520

Frequently Asked Questions

What is the IUPAC name of (E)-2-[[4-[5-[4-(2,5-dihydro-1,2,4-oxadiazol-3-yl)phenyl]-1,3-thiazol-2-yl]-3H-1,2,4-triazol-2-yl]methyl]-3-fluoroprop-2-en-1-amine?
The IUPAC name of (E)-2-[[4-[5-[4-(2,5-dihydro-1,2,4-oxadiazol-3-yl)phenyl]-1,3-thiazol-2-yl]-3H-1,2,4-triazol-2-yl]methyl]-3-fluoroprop-2-en-1-amine (CID 169323712) is (E)-2-[[4-[5-[4-(2,5-dihydro-1,2,4-oxadiazol-3-yl)phenyl]-1,3-thiazol-2-yl]-3H-1,2,4-triazol-2-yl]methyl]-3-fluoroprop-2-en-1-amine.
What is the SMILES notation for (E)-2-[[4-[5-[4-(2,5-dihydro-1,2,4-oxadiazol-3-yl)phenyl]-1,3-thiazol-2-yl]-3H-1,2,4-triazol-2-yl]methyl]-3-fluoroprop-2-en-1-amine?
The canonical SMILES for (E)-2-[[4-[5-[4-(2,5-dihydro-1,2,4-oxadiazol-3-yl)phenyl]-1,3-thiazol-2-yl]-3H-1,2,4-triazol-2-yl]methyl]-3-fluoroprop-2-en-1-amine is NC/C(=C\F)CN1CN(c2ncc(-c3ccc(C4=NCON4)cc3)s2)C=N1.
What is the InChIKey of (E)-2-[[4-[5-[4-(2,5-dihydro-1,2,4-oxadiazol-3-yl)phenyl]-1,3-thiazol-2-yl]-3H-1,2,4-triazol-2-yl]methyl]-3-fluoroprop-2-en-1-amine?
The InChIKey is XSXZLEFUJCNUCE-LFYBBSHMSA-N. The full InChI is InChI=1S/C17H18FN7OS/c18-5-12(6-19)8-25-11-24(9-22-25)17-20-7-15(27-17)13-1-3-14(4-2-13)16-21-10-26-23-16/h1-5,7,9H,6,8,10-11,19H2,(H,21,23)/b12-5+.
What are the key properties of (E)-2-[[4-[5-[4-(2,5-dihydro-1,2,4-oxadiazol-3-yl)phenyl]-1,3-thiazol-2-yl]-3H-1,2,4-triazol-2-yl]methyl]-3-fluoroprop-2-en-1-amine?
(E)-2-[[4-[5-[4-(2,5-dihydro-1,2,4-oxadiazol-3-yl)phenyl]-1,3-thiazol-2-yl]-3H-1,2,4-triazol-2-yl]methyl]-3-fluoroprop-2-en-1-amine has a molecular weight of 387.44 g/mol, XLogP of 1.88, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-[[4-[5-[4-(2,5-dihydro-1,2,4-oxadiazol-3-yl)phenyl]-1,3-thiazol-2-yl]-3H-1,2,4-triazol-2-yl]methyl]-3-fluoroprop-2-en-1-amine is sourced from PubChem (CID 169323712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).