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

C10H19N3OS — CID 80623506

IUPACN-[[5-[(2-methylpropan-2-yl)oxy]-1,3,4-thiadiazol-2-yl]methyl]propan-1-amine
SMILESCCCNCc1nnc(OC(C)(C)C)s1
InChIInChI=1S/C10H19N3OS/c1-5-6-11-7-8-12-13-9(15-8)14-10(2,3)4/h11H,5-7H2,1-4H3
InChIKeyVNGVOEHIOXZMQU-UHFFFAOYSA-N
MW229.35 g/mol
LogP2.21
Rot. Bonds5

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

N-[[5-[(2-methylpropan-2-yl)oxy]-1,3,4-thiadiazol-2-yl]methyl]propan-1-amine (PubChem CID 80623506) has the molecular formula C10H19N3OS and a molecular weight of 229.35 g/mol. Its IUPAC name is N-[[5-[(2-methylpropan-2-yl)oxy]-1,3,4-thiadiazol-2-yl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[5-[(2-methylpropan-2-yl)oxy]-1,3,4-thiadiazol-2-yl]methyl]propan-1-amine
PubChem CID80623506
Molecular FormulaC10H19N3OS
Molecular Weight229.35 g/mol
Exact Mass229.12
IUPAC NameN-[[5-[(2-methylpropan-2-yl)oxy]-1,3,4-thiadiazol-2-yl]methyl]propan-1-amine
SMILESCCCNCc1nnc(OC(C)(C)C)s1
InChIInChI=1S/C10H19N3OS/c1-5-6-11-7-8-12-13-9(15-8)14-10(2,3)4/h11H,5-7H2,1-4H3
InChIKeyVNGVOEHIOXZMQU-UHFFFAOYSA-N
XLogP2.21
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.35
LogP ≤ 52.21
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-hexoxy-1,3,4-thiadiazol-2-yl)methyl]propan-1-amine
CID 80624767
N-[[5-(2-methylpentoxy)-1,3,4-thiadiazol-2-yl]methyl]propan-1-amine
CID 103285442
N-[[5-(2,2,2-trifluoroethoxymethyl)-1,3,4-thiadiazol-2-yl]methyl]propan-1-amine
CID 103213337
N-[[5-(2-methylphenoxy)-1,3,4-thiadiazol-2-yl]methyl]propan-1-amine
CID 80620017
N-[[5-(3-iodophenoxy)-1,3,4-thiadiazol-2-yl]methyl]propan-1-amine
CID 80620568
N-[[5-(2,5-dimethylpyrazol-3-yl)oxy-1,3,4-thiadiazol-2-yl]methyl]propan-1-amine
CID 81346533
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-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]-1,3,4-thiadiazol-2-yl]methyl]propan-1-amine
CID 80624096
N-[[5-(5-bromo-2,3-difluorophenoxy)-1,3,4-thiadiazol-2-yl]methyl]propan-1-amine
CID 107101181
N-[[5-(2-bromo-4-chlorophenoxy)-1,3,4-thiadiazol-2-yl]methyl]propan-1-amine
CID 80620748
N-[(5-ethoxy-1,3,4-thiadiazol-2-yl)methyl]-2-methylpropan-2-amine
CID 78974931

Frequently Asked Questions

What is the IUPAC name of N-[[5-[(2-methylpropan-2-yl)oxy]-1,3,4-thiadiazol-2-yl]methyl]propan-1-amine?
The IUPAC name of N-[[5-[(2-methylpropan-2-yl)oxy]-1,3,4-thiadiazol-2-yl]methyl]propan-1-amine (CID 80623506) is N-[[5-[(2-methylpropan-2-yl)oxy]-1,3,4-thiadiazol-2-yl]methyl]propan-1-amine.
What is the SMILES notation for N-[[5-[(2-methylpropan-2-yl)oxy]-1,3,4-thiadiazol-2-yl]methyl]propan-1-amine?
The canonical SMILES for N-[[5-[(2-methylpropan-2-yl)oxy]-1,3,4-thiadiazol-2-yl]methyl]propan-1-amine is CCCNCc1nnc(OC(C)(C)C)s1.
What is the InChIKey of N-[[5-[(2-methylpropan-2-yl)oxy]-1,3,4-thiadiazol-2-yl]methyl]propan-1-amine?
The InChIKey is VNGVOEHIOXZMQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19N3OS/c1-5-6-11-7-8-12-13-9(15-8)14-10(2,3)4/h11H,5-7H2,1-4H3.
What are the key properties of N-[[5-[(2-methylpropan-2-yl)oxy]-1,3,4-thiadiazol-2-yl]methyl]propan-1-amine?
N-[[5-[(2-methylpropan-2-yl)oxy]-1,3,4-thiadiazol-2-yl]methyl]propan-1-amine has a molecular weight of 229.35 g/mol, XLogP of 2.21, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-[(2-methylpropan-2-yl)oxy]-1,3,4-thiadiazol-2-yl]methyl]propan-1-amine is sourced from PubChem (CID 80623506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).