N-[[5-(3-fluoro-4-methylphenoxy)-1,3,4-thiadiazol-2-yl]methyl]-2-methylpropan-1-amine

C14H18FN3OS — CID 107170637

IUPACN-[[5-(3-fluoro-4-methylphenoxy)-1,3,4-thiadiazol-2-yl]methyl]-2-methylpropan-1-amine
SMILESCc1ccc(Oc2nnc(CNCC(C)C)s2)cc1F
InChIInChI=1S/C14H18FN3OS/c1-9(2)7-16-8-13-17-18-14(20-13)19-11-5-4-10(3)12(15)6-11/h4-6,9,16H,7-8H2,1-3H3
InChIKeyJAROLOJUEHEQHZ-UHFFFAOYSA-N
MW295.38 g/mol
LogP3.52
Rot. Bonds6

About N-[[5-(3-fluoro-4-methylphenoxy)-1,3,4-thiadiazol-2-yl]methyl]-2-methylpropan-1-amine

N-[[5-(3-fluoro-4-methylphenoxy)-1,3,4-thiadiazol-2-yl]methyl]-2-methylpropan-1-amine (PubChem CID 107170637) has the molecular formula C14H18FN3OS and a molecular weight of 295.38 g/mol. Its IUPAC name is N-[[5-(3-fluoro-4-methylphenoxy)-1,3,4-thiadiazol-2-yl]methyl]-2-methylpropan-1-amine.

Molecular Properties

Compound NameN-[[5-(3-fluoro-4-methylphenoxy)-1,3,4-thiadiazol-2-yl]methyl]-2-methylpropan-1-amine
PubChem CID107170637
Molecular FormulaC14H18FN3OS
Molecular Weight295.38 g/mol
Exact Mass295.12
IUPAC NameN-[[5-(3-fluoro-4-methylphenoxy)-1,3,4-thiadiazol-2-yl]methyl]-2-methylpropan-1-amine
SMILESCc1ccc(Oc2nnc(CNCC(C)C)s2)cc1F
InChIInChI=1S/C14H18FN3OS/c1-9(2)7-16-8-13-17-18-14(20-13)19-11-5-4-10(3)12(15)6-11/h4-6,9,16H,7-8H2,1-3H3
InChIKeyJAROLOJUEHEQHZ-UHFFFAOYSA-N
XLogP3.52
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.38
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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-(2-fluoro-4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]methyl]-2-methylpropan-1-amine
CID 102885665
N-[[5-(3-fluorophenoxy)-1,3,4-thiadiazol-2-yl]methyl]propan-1-amine
CID 80619929
N-[[3-(3-fluoro-4-methylphenoxy)-4-pyridinyl]methyl]-2-methylpropan-1-amine
CID 107170646
N-[[2-(3-fluoro-4-methylphenoxy)-1,3-oxazol-4-yl]methyl]-2-methylpropan-1-amine
CID 107170711
N-[[5-(3,4-dimethylphenoxy)-1,3,4-thiadiazol-2-yl]methyl]-2-methylpropan-2-amine
CID 80624313
N-[(5-ethoxy-1,3,4-thiadiazol-2-yl)methyl]-2-methylpropan-1-amine
CID 80623383
N-[[5-(4-fluorophenoxy)-1,3,4-thiadiazol-2-yl]methyl]-2-methoxyethanamine
CID 80620284
N-[[5-(4-methylphenoxy)-1,3,4-thiadiazol-2-yl]methyl]ethanamine
CID 80623942
1-[5-(3-fluorophenoxy)-1,3,4-thiadiazol-2-yl]-N-methylmethanamine
CID 80620026
N-[[5-(4-ethylphenoxy)-1,3,4-thiadiazol-2-yl]methyl]ethanamine
CID 80624212

Frequently Asked Questions

What is the IUPAC name of N-[[5-(3-fluoro-4-methylphenoxy)-1,3,4-thiadiazol-2-yl]methyl]-2-methylpropan-1-amine?
The IUPAC name of N-[[5-(3-fluoro-4-methylphenoxy)-1,3,4-thiadiazol-2-yl]methyl]-2-methylpropan-1-amine (CID 107170637) is N-[[5-(3-fluoro-4-methylphenoxy)-1,3,4-thiadiazol-2-yl]methyl]-2-methylpropan-1-amine.
What is the SMILES notation for N-[[5-(3-fluoro-4-methylphenoxy)-1,3,4-thiadiazol-2-yl]methyl]-2-methylpropan-1-amine?
The canonical SMILES for N-[[5-(3-fluoro-4-methylphenoxy)-1,3,4-thiadiazol-2-yl]methyl]-2-methylpropan-1-amine is Cc1ccc(Oc2nnc(CNCC(C)C)s2)cc1F.
What is the InChIKey of N-[[5-(3-fluoro-4-methylphenoxy)-1,3,4-thiadiazol-2-yl]methyl]-2-methylpropan-1-amine?
The InChIKey is JAROLOJUEHEQHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FN3OS/c1-9(2)7-16-8-13-17-18-14(20-13)19-11-5-4-10(3)12(15)6-11/h4-6,9,16H,7-8H2,1-3H3.
What are the key properties of N-[[5-(3-fluoro-4-methylphenoxy)-1,3,4-thiadiazol-2-yl]methyl]-2-methylpropan-1-amine?
N-[[5-(3-fluoro-4-methylphenoxy)-1,3,4-thiadiazol-2-yl]methyl]-2-methylpropan-1-amine has a molecular weight of 295.38 g/mol, XLogP of 3.52, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(3-fluoro-4-methylphenoxy)-1,3,4-thiadiazol-2-yl]methyl]-2-methylpropan-1-amine is sourced from PubChem (CID 107170637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).