2-methyl-N-[[5-[2-[(E)-prop-1-enyl]phenoxy]-1,3,4-thiadiazol-2-yl]methyl]propan-1-amine

C16H21N3OS — CID 80619506

IUPAC2-methyl-N-[[5-[2-[(E)-prop-1-enyl]phenoxy]-1,3,4-thiadiazol-2-yl]methyl]propan-1-amine
SMILESC/C=C/c1ccccc1Oc1nnc(CNCC(C)C)s1
InChIInChI=1S/C16H21N3OS/c1-4-7-13-8-5-6-9-14(13)20-16-19-18-15(21-16)11-17-10-12(2)3/h4-9,12,17H,10-11H2,1-3H3/b7-4+
InChIKeyBIIAAEZTLLXVIV-QPJJXVBHSA-N
MW303.43 g/mol
LogP4.11
Rot. Bonds7

About 2-methyl-N-[[5-[2-[(E)-prop-1-enyl]phenoxy]-1,3,4-thiadiazol-2-yl]methyl]propan-1-amine

2-methyl-N-[[5-[2-[(E)-prop-1-enyl]phenoxy]-1,3,4-thiadiazol-2-yl]methyl]propan-1-amine (PubChem CID 80619506) has the molecular formula C16H21N3OS and a molecular weight of 303.43 g/mol. Its IUPAC name is 2-methyl-N-[[5-[2-[(E)-prop-1-enyl]phenoxy]-1,3,4-thiadiazol-2-yl]methyl]propan-1-amine.

Molecular Properties

Compound Name2-methyl-N-[[5-[2-[(E)-prop-1-enyl]phenoxy]-1,3,4-thiadiazol-2-yl]methyl]propan-1-amine
PubChem CID80619506
Molecular FormulaC16H21N3OS
Molecular Weight303.43 g/mol
Exact Mass303.14
IUPAC Name2-methyl-N-[[5-[2-[(E)-prop-1-enyl]phenoxy]-1,3,4-thiadiazol-2-yl]methyl]propan-1-amine
SMILESC/C=C/c1ccccc1Oc1nnc(CNCC(C)C)s1
InChIInChI=1S/C16H21N3OS/c1-4-7-13-8-5-6-9-14(13)20-16-19-18-15(21-16)11-17-10-12(2)3/h4-9,12,17H,10-11H2,1-3H3/b7-4+
InChIKeyBIIAAEZTLLXVIV-QPJJXVBHSA-N
XLogP4.11
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.43
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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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-(2-methylpropyl)-4-(2-prop-1-enylphenoxy)butan-1-amine
CID 76943582
N-[[5-(3-bromophenoxy)-1,3,4-thiadiazol-2-yl]methyl]-2-methylpropan-1-amine
CID 80620023
N-[[5-(3-ethylphenoxy)-1,3,4-thiadiazol-2-yl]methyl]-2-methylpropan-1-amine
CID 80623632
N-[(5-ethoxy-1,3,4-thiadiazol-2-yl)methyl]-2-methylpropan-1-amine
CID 80623383
ethyl 5-[2-[(E)-prop-1-enyl]phenoxy]-1,3,4-thiadiazole-2-carboxylate
CID 80605907
N-[[5-(3-fluoro-4-methylphenoxy)-1,3,4-thiadiazol-2-yl]methyl]-2-methylpropan-1-amine
CID 107170637
N-[[5-(2-methylphenoxy)-1,3,4-thiadiazol-2-yl]methyl]propan-1-amine
CID 80620017
N-(2-methylpropyl)-2-[2-[(E)-prop-1-enyl]phenoxy]pentan-1-amine
CID 83044799
N-[[5-(2-methoxyethoxy)-1,3,4-thiadiazol-2-yl]methyl]-2-methylpropan-1-amine
CID 80623292
1-[5-(2-bromophenoxy)-1,3,4-thiadiazol-2-yl]-N-methylmethanamine
CID 80623405
N-[[5-(cyclopropylmethoxy)-1,3,4-thiadiazol-2-yl]methyl]-2-methylpropan-1-amine
CID 80623626

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[[5-[2-[(E)-prop-1-enyl]phenoxy]-1,3,4-thiadiazol-2-yl]methyl]propan-1-amine?
The IUPAC name of 2-methyl-N-[[5-[2-[(E)-prop-1-enyl]phenoxy]-1,3,4-thiadiazol-2-yl]methyl]propan-1-amine (CID 80619506) is 2-methyl-N-[[5-[2-[(E)-prop-1-enyl]phenoxy]-1,3,4-thiadiazol-2-yl]methyl]propan-1-amine.
What is the SMILES notation for 2-methyl-N-[[5-[2-[(E)-prop-1-enyl]phenoxy]-1,3,4-thiadiazol-2-yl]methyl]propan-1-amine?
The canonical SMILES for 2-methyl-N-[[5-[2-[(E)-prop-1-enyl]phenoxy]-1,3,4-thiadiazol-2-yl]methyl]propan-1-amine is C/C=C/c1ccccc1Oc1nnc(CNCC(C)C)s1.
What is the InChIKey of 2-methyl-N-[[5-[2-[(E)-prop-1-enyl]phenoxy]-1,3,4-thiadiazol-2-yl]methyl]propan-1-amine?
The InChIKey is BIIAAEZTLLXVIV-QPJJXVBHSA-N. The full InChI is InChI=1S/C16H21N3OS/c1-4-7-13-8-5-6-9-14(13)20-16-19-18-15(21-16)11-17-10-12(2)3/h4-9,12,17H,10-11H2,1-3H3/b7-4+.
What are the key properties of 2-methyl-N-[[5-[2-[(E)-prop-1-enyl]phenoxy]-1,3,4-thiadiazol-2-yl]methyl]propan-1-amine?
2-methyl-N-[[5-[2-[(E)-prop-1-enyl]phenoxy]-1,3,4-thiadiazol-2-yl]methyl]propan-1-amine has a molecular weight of 303.43 g/mol, XLogP of 4.11, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[[5-[2-[(E)-prop-1-enyl]phenoxy]-1,3,4-thiadiazol-2-yl]methyl]propan-1-amine is sourced from PubChem (CID 80619506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).