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

C13H17N3OS — CID 80620017

IUPACN-[[5-(2-methylphenoxy)-1,3,4-thiadiazol-2-yl]methyl]propan-1-amine
SMILESCCCNCc1nnc(Oc2ccccc2C)s1
InChIInChI=1S/C13H17N3OS/c1-3-8-14-9-12-15-16-13(18-12)17-11-7-5-4-6-10(11)2/h4-7,14H,3,8-9H2,1-2H3
InChIKeyGLDGWBJOHZGDCB-UHFFFAOYSA-N
MW263.37 g/mol
LogP3.14
Rot. Bonds6

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

N-[[5-(2-methylphenoxy)-1,3,4-thiadiazol-2-yl]methyl]propan-1-amine (PubChem CID 80620017) has the molecular formula C13H17N3OS and a molecular weight of 263.37 g/mol. Its IUPAC name is N-[[5-(2-methylphenoxy)-1,3,4-thiadiazol-2-yl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[5-(2-methylphenoxy)-1,3,4-thiadiazol-2-yl]methyl]propan-1-amine
PubChem CID80620017
Molecular FormulaC13H17N3OS
Molecular Weight263.37 g/mol
Exact Mass263.11
IUPAC NameN-[[5-(2-methylphenoxy)-1,3,4-thiadiazol-2-yl]methyl]propan-1-amine
SMILESCCCNCc1nnc(Oc2ccccc2C)s1
InChIInChI=1S/C13H17N3OS/c1-3-8-14-9-12-15-16-13(18-12)17-11-7-5-4-6-10(11)2/h4-7,14H,3,8-9H2,1-2H3
InChIKeyGLDGWBJOHZGDCB-UHFFFAOYSA-N
XLogP3.14
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.37
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[[5-(3-iodophenoxy)-1,3,4-thiadiazol-2-yl]methyl]propan-1-amine
CID 80620568
N-[[5-(2-bromo-4-chlorophenoxy)-1,3,4-thiadiazol-2-yl]methyl]propan-1-amine
CID 80620748
N-[[5-(3-fluorophenoxy)-1,3,4-thiadiazol-2-yl]methyl]propan-1-amine
CID 80619929
N-[(5-quinolin-3-yloxy-1,3,4-thiadiazol-2-yl)methyl]propan-1-amine
CID 107387765
N-[[5-(5-bromo-2,3-difluorophenoxy)-1,3,4-thiadiazol-2-yl]methyl]propan-1-amine
CID 107101181
N-[[5-(2,5-dimethylpyrazol-3-yl)oxy-1,3,4-thiadiazol-2-yl]methyl]propan-1-amine
CID 81346533
N-[[5-(2,3-dimethylphenoxy)-1,3,4-thiadiazol-2-yl]methyl]propan-2-amine
CID 80624122
N-[[5-[(2-methylpropan-2-yl)oxy]-1,3,4-thiadiazol-2-yl]methyl]propan-1-amine
CID 80623506
1-[5-(2-bromophenoxy)-1,3,4-thiadiazol-2-yl]-N-methylmethanamine
CID 80623405
N-[(5-hexoxy-1,3,4-thiadiazol-2-yl)methyl]propan-1-amine
CID 80624767
N-[[5-(2,3-dichlorophenoxy)-1,3,4-thiadiazol-2-yl]methyl]-2-methoxyethanamine
CID 80623518
N-[[2-[(2-methylphenoxy)methyl]-1,3-thiazol-5-yl]methyl]propan-1-amine
CID 82422739

Frequently Asked Questions

What is the IUPAC name of N-[[5-(2-methylphenoxy)-1,3,4-thiadiazol-2-yl]methyl]propan-1-amine?
The IUPAC name of N-[[5-(2-methylphenoxy)-1,3,4-thiadiazol-2-yl]methyl]propan-1-amine (CID 80620017) is N-[[5-(2-methylphenoxy)-1,3,4-thiadiazol-2-yl]methyl]propan-1-amine.
What is the SMILES notation for N-[[5-(2-methylphenoxy)-1,3,4-thiadiazol-2-yl]methyl]propan-1-amine?
The canonical SMILES for N-[[5-(2-methylphenoxy)-1,3,4-thiadiazol-2-yl]methyl]propan-1-amine is CCCNCc1nnc(Oc2ccccc2C)s1.
What is the InChIKey of N-[[5-(2-methylphenoxy)-1,3,4-thiadiazol-2-yl]methyl]propan-1-amine?
The InChIKey is GLDGWBJOHZGDCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3OS/c1-3-8-14-9-12-15-16-13(18-12)17-11-7-5-4-6-10(11)2/h4-7,14H,3,8-9H2,1-2H3.
What are the key properties of N-[[5-(2-methylphenoxy)-1,3,4-thiadiazol-2-yl]methyl]propan-1-amine?
N-[[5-(2-methylphenoxy)-1,3,4-thiadiazol-2-yl]methyl]propan-1-amine has a molecular weight of 263.37 g/mol, XLogP of 3.14, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(2-methylphenoxy)-1,3,4-thiadiazol-2-yl]methyl]propan-1-amine is sourced from PubChem (CID 80620017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).