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

C16H21N3OS — CID 80623658

IUPAC2-methyl-N-[[5-[(E)-3-phenylprop-2-enoxy]-1,3,4-thiadiazol-2-yl]methyl]propan-1-amine
SMILESCC(C)CNCc1nnc(OC/C=C/c2ccccc2)s1
InChIInChI=1S/C16H21N3OS/c1-13(2)11-17-12-15-18-19-16(21-15)20-10-6-9-14-7-4-3-5-8-14/h3-9,13,17H,10-12H2,1-2H3/b9-6+
InChIKeyJTEPOIVRXHTIIQ-RMKNXTFCSA-N
MW303.43 g/mol
LogP3.38
Rot. Bonds8

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

2-methyl-N-[[5-[(E)-3-phenylprop-2-enoxy]-1,3,4-thiadiazol-2-yl]methyl]propan-1-amine (PubChem CID 80623658) has the molecular formula C16H21N3OS and a molecular weight of 303.43 g/mol. Its IUPAC name is 2-methyl-N-[[5-[(E)-3-phenylprop-2-enoxy]-1,3,4-thiadiazol-2-yl]methyl]propan-1-amine.

Molecular Properties

Compound Name2-methyl-N-[[5-[(E)-3-phenylprop-2-enoxy]-1,3,4-thiadiazol-2-yl]methyl]propan-1-amine
PubChem CID80623658
Molecular FormulaC16H21N3OS
Molecular Weight303.43 g/mol
Exact Mass303.14
IUPAC Name2-methyl-N-[[5-[(E)-3-phenylprop-2-enoxy]-1,3,4-thiadiazol-2-yl]methyl]propan-1-amine
SMILESCC(C)CNCc1nnc(OC/C=C/c2ccccc2)s1
InChIInChI=1S/C16H21N3OS/c1-13(2)11-17-12-15-18-19-16(21-15)20-10-6-9-14-7-4-3-5-8-14/h3-9,13,17H,10-12H2,1-2H3/b9-6+
InChIKeyJTEPOIVRXHTIIQ-RMKNXTFCSA-N
XLogP3.38
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.43
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-methyl-N-[[5-[(E)-3-phenylprop-2-enoxy]-1,3,4-thiadiazol-2-yl]methyl]propan-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[[5-[(E)-3-phenylprop-2-enoxy]-1,3,4-thiadiazol-2-yl]methyl]propan-1-amine?
The IUPAC name of 2-methyl-N-[[5-[(E)-3-phenylprop-2-enoxy]-1,3,4-thiadiazol-2-yl]methyl]propan-1-amine (CID 80623658) is 2-methyl-N-[[5-[(E)-3-phenylprop-2-enoxy]-1,3,4-thiadiazol-2-yl]methyl]propan-1-amine.
What is the SMILES notation for 2-methyl-N-[[5-[(E)-3-phenylprop-2-enoxy]-1,3,4-thiadiazol-2-yl]methyl]propan-1-amine?
The canonical SMILES for 2-methyl-N-[[5-[(E)-3-phenylprop-2-enoxy]-1,3,4-thiadiazol-2-yl]methyl]propan-1-amine is CC(C)CNCc1nnc(OC/C=C/c2ccccc2)s1.
What is the InChIKey of 2-methyl-N-[[5-[(E)-3-phenylprop-2-enoxy]-1,3,4-thiadiazol-2-yl]methyl]propan-1-amine?
The InChIKey is JTEPOIVRXHTIIQ-RMKNXTFCSA-N. The full InChI is InChI=1S/C16H21N3OS/c1-13(2)11-17-12-15-18-19-16(21-15)20-10-6-9-14-7-4-3-5-8-14/h3-9,13,17H,10-12H2,1-2H3/b9-6+.
What are the key properties of 2-methyl-N-[[5-[(E)-3-phenylprop-2-enoxy]-1,3,4-thiadiazol-2-yl]methyl]propan-1-amine?
2-methyl-N-[[5-[(E)-3-phenylprop-2-enoxy]-1,3,4-thiadiazol-2-yl]methyl]propan-1-amine has a molecular weight of 303.43 g/mol, XLogP of 3.38, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[[5-[(E)-3-phenylprop-2-enoxy]-1,3,4-thiadiazol-2-yl]methyl]propan-1-amine is sourced from PubChem (CID 80623658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).