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

C13H16ClN3OS — CID 80620865

IUPACN-[[5-(5-chloro-2-methylphenoxy)-1,3,4-thiadiazol-2-yl]methyl]propan-2-amine
SMILESCc1ccc(Cl)cc1Oc1nnc(CNC(C)C)s1
InChIInChI=1S/C13H16ClN3OS/c1-8(2)15-7-12-16-17-13(19-12)18-11-6-10(14)5-4-9(11)3/h4-6,8,15H,7H2,1-3H3
InChIKeyPFZIHJBTDUQMNN-UHFFFAOYSA-N
MW297.81 g/mol
LogP3.79
Rot. Bonds5

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

N-[[5-(5-chloro-2-methylphenoxy)-1,3,4-thiadiazol-2-yl]methyl]propan-2-amine (PubChem CID 80620865) has the molecular formula C13H16ClN3OS and a molecular weight of 297.81 g/mol. Its IUPAC name is N-[[5-(5-chloro-2-methylphenoxy)-1,3,4-thiadiazol-2-yl]methyl]propan-2-amine.

Molecular Properties

Compound NameN-[[5-(5-chloro-2-methylphenoxy)-1,3,4-thiadiazol-2-yl]methyl]propan-2-amine
PubChem CID80620865
Molecular FormulaC13H16ClN3OS
Molecular Weight297.81 g/mol
Exact Mass297.07
IUPAC NameN-[[5-(5-chloro-2-methylphenoxy)-1,3,4-thiadiazol-2-yl]methyl]propan-2-amine
SMILESCc1ccc(Cl)cc1Oc1nnc(CNC(C)C)s1
InChIInChI=1S/C13H16ClN3OS/c1-8(2)15-7-12-16-17-13(19-12)18-11-6-10(14)5-4-9(11)3/h4-6,8,15H,7H2,1-3H3
InChIKeyPFZIHJBTDUQMNN-UHFFFAOYSA-N
XLogP3.79
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.81
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[5-(5-chloro-2-methylphenoxy)-1,3,4-thiadiazol-2-yl]methyl]-2-methylpropan-2-amine
CID 80620776
N-[[5-(2,3-dimethylphenoxy)-1,3,4-thiadiazol-2-yl]methyl]propan-2-amine
CID 80624122
N-[[5-(5-methyl-2-propan-2-ylphenoxy)-1,3,4-thiadiazol-2-yl]methyl]propan-2-amine
CID 80624349
N-[[5-(4-propan-2-ylphenoxy)-1,3,4-thiadiazol-2-yl]methyl]propan-2-amine
CID 80623753
N-[[5-(3-methoxyphenoxy)-1,3,4-thiadiazol-2-yl]methyl]propan-2-amine
CID 80623316
N-[[5-[2-(trifluoromethyl)phenoxy]-1,3,4-thiadiazol-2-yl]methyl]propan-2-amine
CID 80623780
N-[[5-[(6-methyl-3-pyridinyl)oxy]-1,3,4-thiadiazol-2-yl]methyl]propan-2-amine
CID 80624545
N-[[5-(3-bromophenoxy)-1,3,4-thiadiazol-2-yl]methyl]propan-2-amine
CID 80620198
N-[[5-(2-bromo-4-chlorophenoxy)-1,3,4-thiadiazol-2-yl]methyl]propan-1-amine
CID 80620748
N-[[5-(2-methylphenoxy)-1,3,4-thiadiazol-2-yl]methyl]propan-1-amine
CID 80620017
N-[[3-(3,5-dichlorophenoxy)-4-methylphenyl]methyl]propan-2-amine
CID 105407067
N-[[5-(3-fluoro-4-methylphenoxy)-1,3,4-thiadiazol-2-yl]methyl]-2-methylpropan-1-amine
CID 107170637

Frequently Asked Questions

What is the IUPAC name of N-[[5-(5-chloro-2-methylphenoxy)-1,3,4-thiadiazol-2-yl]methyl]propan-2-amine?
The IUPAC name of N-[[5-(5-chloro-2-methylphenoxy)-1,3,4-thiadiazol-2-yl]methyl]propan-2-amine (CID 80620865) is N-[[5-(5-chloro-2-methylphenoxy)-1,3,4-thiadiazol-2-yl]methyl]propan-2-amine.
What is the SMILES notation for N-[[5-(5-chloro-2-methylphenoxy)-1,3,4-thiadiazol-2-yl]methyl]propan-2-amine?
The canonical SMILES for N-[[5-(5-chloro-2-methylphenoxy)-1,3,4-thiadiazol-2-yl]methyl]propan-2-amine is Cc1ccc(Cl)cc1Oc1nnc(CNC(C)C)s1.
What is the InChIKey of N-[[5-(5-chloro-2-methylphenoxy)-1,3,4-thiadiazol-2-yl]methyl]propan-2-amine?
The InChIKey is PFZIHJBTDUQMNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN3OS/c1-8(2)15-7-12-16-17-13(19-12)18-11-6-10(14)5-4-9(11)3/h4-6,8,15H,7H2,1-3H3.
What are the key properties of N-[[5-(5-chloro-2-methylphenoxy)-1,3,4-thiadiazol-2-yl]methyl]propan-2-amine?
N-[[5-(5-chloro-2-methylphenoxy)-1,3,4-thiadiazol-2-yl]methyl]propan-2-amine has a molecular weight of 297.81 g/mol, XLogP of 3.79, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(5-chloro-2-methylphenoxy)-1,3,4-thiadiazol-2-yl]methyl]propan-2-amine is sourced from PubChem (CID 80620865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).