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

C15H21N3OS — CID 80623753

IUPACN-[[5-(4-propan-2-ylphenoxy)-1,3,4-thiadiazol-2-yl]methyl]propan-2-amine
SMILESCC(C)NCc1nnc(Oc2ccc(C(C)C)cc2)s1
InChIInChI=1S/C15H21N3OS/c1-10(2)12-5-7-13(8-6-12)19-15-18-17-14(20-15)9-16-11(3)4/h5-8,10-11,16H,9H2,1-4H3
InChIKeyPTKCLFVVMIVOGG-UHFFFAOYSA-N
MW291.42 g/mol
LogP3.95
Rot. Bonds6

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

N-[[5-(4-propan-2-ylphenoxy)-1,3,4-thiadiazol-2-yl]methyl]propan-2-amine (PubChem CID 80623753) has the molecular formula C15H21N3OS and a molecular weight of 291.42 g/mol. Its IUPAC name is N-[[5-(4-propan-2-ylphenoxy)-1,3,4-thiadiazol-2-yl]methyl]propan-2-amine.

Molecular Properties

Compound NameN-[[5-(4-propan-2-ylphenoxy)-1,3,4-thiadiazol-2-yl]methyl]propan-2-amine
PubChem CID80623753
Molecular FormulaC15H21N3OS
Molecular Weight291.42 g/mol
Exact Mass291.14
IUPAC NameN-[[5-(4-propan-2-ylphenoxy)-1,3,4-thiadiazol-2-yl]methyl]propan-2-amine
SMILESCC(C)NCc1nnc(Oc2ccc(C(C)C)cc2)s1
InChIInChI=1S/C15H21N3OS/c1-10(2)12-5-7-13(8-6-12)19-15-18-17-14(20-15)9-16-11(3)4/h5-8,10-11,16H,9H2,1-4H3
InChIKeyPTKCLFVVMIVOGG-UHFFFAOYSA-N
XLogP3.95
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.42
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[5-(4-propan-2-ylphenoxy)-1,3,4-thiadiazol-2-yl]methyl]propan-2-amine?
The IUPAC name of N-[[5-(4-propan-2-ylphenoxy)-1,3,4-thiadiazol-2-yl]methyl]propan-2-amine (CID 80623753) is N-[[5-(4-propan-2-ylphenoxy)-1,3,4-thiadiazol-2-yl]methyl]propan-2-amine.
What is the SMILES notation for N-[[5-(4-propan-2-ylphenoxy)-1,3,4-thiadiazol-2-yl]methyl]propan-2-amine?
The canonical SMILES for N-[[5-(4-propan-2-ylphenoxy)-1,3,4-thiadiazol-2-yl]methyl]propan-2-amine is CC(C)NCc1nnc(Oc2ccc(C(C)C)cc2)s1.
What is the InChIKey of N-[[5-(4-propan-2-ylphenoxy)-1,3,4-thiadiazol-2-yl]methyl]propan-2-amine?
The InChIKey is PTKCLFVVMIVOGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3OS/c1-10(2)12-5-7-13(8-6-12)19-15-18-17-14(20-15)9-16-11(3)4/h5-8,10-11,16H,9H2,1-4H3.
What are the key properties of N-[[5-(4-propan-2-ylphenoxy)-1,3,4-thiadiazol-2-yl]methyl]propan-2-amine?
N-[[5-(4-propan-2-ylphenoxy)-1,3,4-thiadiazol-2-yl]methyl]propan-2-amine has a molecular weight of 291.42 g/mol, XLogP of 3.95, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(4-propan-2-ylphenoxy)-1,3,4-thiadiazol-2-yl]methyl]propan-2-amine is sourced from PubChem (CID 80623753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).