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

C16H23N3OS — CID 80624349

IUPACN-[[5-(5-methyl-2-propan-2-ylphenoxy)-1,3,4-thiadiazol-2-yl]methyl]propan-2-amine
SMILESCc1ccc(C(C)C)c(Oc2nnc(CNC(C)C)s2)c1
InChIInChI=1S/C16H23N3OS/c1-10(2)13-7-6-12(5)8-14(13)20-16-19-18-15(21-16)9-17-11(3)4/h6-8,10-11,17H,9H2,1-5H3
InChIKeyMLWAJSHOLKSTCK-UHFFFAOYSA-N
MW305.45 g/mol
LogP4.26
Rot. Bonds6

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

N-[[5-(5-methyl-2-propan-2-ylphenoxy)-1,3,4-thiadiazol-2-yl]methyl]propan-2-amine (PubChem CID 80624349) has the molecular formula C16H23N3OS and a molecular weight of 305.45 g/mol. Its IUPAC name is N-[[5-(5-methyl-2-propan-2-ylphenoxy)-1,3,4-thiadiazol-2-yl]methyl]propan-2-amine.

Molecular Properties

Compound NameN-[[5-(5-methyl-2-propan-2-ylphenoxy)-1,3,4-thiadiazol-2-yl]methyl]propan-2-amine
PubChem CID80624349
Molecular FormulaC16H23N3OS
Molecular Weight305.45 g/mol
Exact Mass305.16
IUPAC NameN-[[5-(5-methyl-2-propan-2-ylphenoxy)-1,3,4-thiadiazol-2-yl]methyl]propan-2-amine
SMILESCc1ccc(C(C)C)c(Oc2nnc(CNC(C)C)s2)c1
InChIInChI=1S/C16H23N3OS/c1-10(2)13-7-6-12(5)8-14(13)20-16-19-18-15(21-16)9-17-11(3)4/h6-8,10-11,17H,9H2,1-5H3
InChIKeyMLWAJSHOLKSTCK-UHFFFAOYSA-N
XLogP4.26
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.45
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

[5-(5-methyl-2-propan-2-ylphenoxy)-1,3,4-thiadiazol-2-yl]methanamine
CID 80624683
N-[[5-(5-chloro-2-methylphenoxy)-1,3,4-thiadiazol-2-yl]methyl]propan-2-amine
CID 80620865
N-[[5-(2,3-dimethylphenoxy)-1,3,4-thiadiazol-2-yl]methyl]propan-2-amine
CID 80624122
N-[[5-[2-(trifluoromethyl)phenoxy]-1,3,4-thiadiazol-2-yl]methyl]propan-2-amine
CID 80623780
N-[[5-(3-methoxyphenoxy)-1,3,4-thiadiazol-2-yl]methyl]propan-2-amine
CID 80623316
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
[5-(2-propan-2-ylphenoxy)-1,3,4-thiadiazol-2-yl]methanamine
CID 80621327
5-[(5-methyl-2-propan-2-ylphenoxy)methyl]-N-propyl-1,3,4-thiadiazol-2-amine
CID 80610433
N-[(5-heptoxy-1,3,4-thiadiazol-2-yl)methyl]propan-2-amine
CID 80623503
N-[[5-[2-[di(propan-2-yl)amino]ethoxy]-1,3,4-thiadiazol-2-yl]methyl]propan-2-amine
CID 115505764
2-(2-tert-butyl-4-methylphenoxy)-5-(chloromethyl)-1,3,4-thiadiazole
CID 80618233

Frequently Asked Questions

What is the IUPAC name of N-[[5-(5-methyl-2-propan-2-ylphenoxy)-1,3,4-thiadiazol-2-yl]methyl]propan-2-amine?
The IUPAC name of N-[[5-(5-methyl-2-propan-2-ylphenoxy)-1,3,4-thiadiazol-2-yl]methyl]propan-2-amine (CID 80624349) is N-[[5-(5-methyl-2-propan-2-ylphenoxy)-1,3,4-thiadiazol-2-yl]methyl]propan-2-amine.
What is the SMILES notation for N-[[5-(5-methyl-2-propan-2-ylphenoxy)-1,3,4-thiadiazol-2-yl]methyl]propan-2-amine?
The canonical SMILES for N-[[5-(5-methyl-2-propan-2-ylphenoxy)-1,3,4-thiadiazol-2-yl]methyl]propan-2-amine is Cc1ccc(C(C)C)c(Oc2nnc(CNC(C)C)s2)c1.
What is the InChIKey of N-[[5-(5-methyl-2-propan-2-ylphenoxy)-1,3,4-thiadiazol-2-yl]methyl]propan-2-amine?
The InChIKey is MLWAJSHOLKSTCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3OS/c1-10(2)13-7-6-12(5)8-14(13)20-16-19-18-15(21-16)9-17-11(3)4/h6-8,10-11,17H,9H2,1-5H3.
What are the key properties of N-[[5-(5-methyl-2-propan-2-ylphenoxy)-1,3,4-thiadiazol-2-yl]methyl]propan-2-amine?
N-[[5-(5-methyl-2-propan-2-ylphenoxy)-1,3,4-thiadiazol-2-yl]methyl]propan-2-amine has a molecular weight of 305.45 g/mol, XLogP of 4.26, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(5-methyl-2-propan-2-ylphenoxy)-1,3,4-thiadiazol-2-yl]methyl]propan-2-amine is sourced from PubChem (CID 80624349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).