N-[[5-[(E)-3-phenylprop-2-enoxy]-1,3,4-thiadiazol-2-yl]methyl]ethanamine

C14H17N3OS — CID 80624574

IUPACN-[[5-[(E)-3-phenylprop-2-enoxy]-1,3,4-thiadiazol-2-yl]methyl]ethanamine
SMILESCCNCc1nnc(OC/C=C/c2ccccc2)s1
InChIInChI=1S/C14H17N3OS/c1-2-15-11-13-16-17-14(19-13)18-10-6-9-12-7-4-3-5-8-12/h3-9,15H,2,10-11H2,1H3/b9-6+
InChIKeyLLIGFTLVXQGKEC-RMKNXTFCSA-N
MW275.38 g/mol
LogP2.74
Rot. Bonds7

About N-[[5-[(E)-3-phenylprop-2-enoxy]-1,3,4-thiadiazol-2-yl]methyl]ethanamine

N-[[5-[(E)-3-phenylprop-2-enoxy]-1,3,4-thiadiazol-2-yl]methyl]ethanamine (PubChem CID 80624574) has the molecular formula C14H17N3OS and a molecular weight of 275.38 g/mol. Its IUPAC name is N-[[5-[(E)-3-phenylprop-2-enoxy]-1,3,4-thiadiazol-2-yl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[5-[(E)-3-phenylprop-2-enoxy]-1,3,4-thiadiazol-2-yl]methyl]ethanamine
PubChem CID80624574
Molecular FormulaC14H17N3OS
Molecular Weight275.38 g/mol
Exact Mass275.11
IUPAC NameN-[[5-[(E)-3-phenylprop-2-enoxy]-1,3,4-thiadiazol-2-yl]methyl]ethanamine
SMILESCCNCc1nnc(OC/C=C/c2ccccc2)s1
InChIInChI=1S/C14H17N3OS/c1-2-15-11-13-16-17-14(19-13)18-10-6-9-12-7-4-3-5-8-12/h3-9,15H,2,10-11H2,1H3/b9-6+
InChIKeyLLIGFTLVXQGKEC-RMKNXTFCSA-N
XLogP2.74
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.38
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-methyl-N-[[5-[(E)-3-phenylprop-2-enoxy]-1,3,4-thiadiazol-2-yl]methyl]propan-1-amine
CID 80623658
N-[(5-hexoxy-1,3,4-thiadiazol-2-yl)methyl]ethanamine
CID 80624766
N-[[5-[(6-methylcyclohex-3-en-1-yl)methoxy]-1,3,4-thiadiazol-2-yl]methyl]ethanamine
CID 80623739
N-[[5-(4-methylphenoxy)-1,3,4-thiadiazol-2-yl]methyl]ethanamine
CID 80623942
N-[[5-(2-cyclopropylethoxy)-1,3,4-thiadiazol-2-yl]methyl]ethanamine
CID 106205491
N-[[5-(4-chloronaphthalen-1-yl)oxy-1,3,4-thiadiazol-2-yl]methyl]ethanamine
CID 80624735
N-[[5-(4-ethylphenoxy)-1,3,4-thiadiazol-2-yl]methyl]ethanamine
CID 80624212
N-ethyl-3-(3-phenylprop-2-enoxy)propan-1-amine
CID 76943842
N-[[5-(2,2,3,3-tetrafluoropropoxy)-1,3,4-thiadiazol-2-yl]methyl]ethanamine
CID 80624476
N-[[5-(1,3-benzodioxol-5-ylmethoxy)-1,3,4-thiadiazol-2-yl]methyl]ethanamine
CID 80624098
N-[[5-(3-tert-butylphenoxy)-1,3,4-thiadiazol-2-yl]methyl]ethanamine
CID 80620300
N-ethyl-4-(3-phenylprop-2-enoxy)butan-1-amine
CID 76943814

Frequently Asked Questions

What is the IUPAC name of N-[[5-[(E)-3-phenylprop-2-enoxy]-1,3,4-thiadiazol-2-yl]methyl]ethanamine?
The IUPAC name of N-[[5-[(E)-3-phenylprop-2-enoxy]-1,3,4-thiadiazol-2-yl]methyl]ethanamine (CID 80624574) is N-[[5-[(E)-3-phenylprop-2-enoxy]-1,3,4-thiadiazol-2-yl]methyl]ethanamine.
What is the SMILES notation for N-[[5-[(E)-3-phenylprop-2-enoxy]-1,3,4-thiadiazol-2-yl]methyl]ethanamine?
The canonical SMILES for N-[[5-[(E)-3-phenylprop-2-enoxy]-1,3,4-thiadiazol-2-yl]methyl]ethanamine is CCNCc1nnc(OC/C=C/c2ccccc2)s1.
What is the InChIKey of N-[[5-[(E)-3-phenylprop-2-enoxy]-1,3,4-thiadiazol-2-yl]methyl]ethanamine?
The InChIKey is LLIGFTLVXQGKEC-RMKNXTFCSA-N. The full InChI is InChI=1S/C14H17N3OS/c1-2-15-11-13-16-17-14(19-13)18-10-6-9-12-7-4-3-5-8-12/h3-9,15H,2,10-11H2,1H3/b9-6+.
What are the key properties of N-[[5-[(E)-3-phenylprop-2-enoxy]-1,3,4-thiadiazol-2-yl]methyl]ethanamine?
N-[[5-[(E)-3-phenylprop-2-enoxy]-1,3,4-thiadiazol-2-yl]methyl]ethanamine has a molecular weight of 275.38 g/mol, XLogP of 2.74, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-[(E)-3-phenylprop-2-enoxy]-1,3,4-thiadiazol-2-yl]methyl]ethanamine is sourced from PubChem (CID 80624574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).