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

C11H17N5OS — CID 81346533

IUPACN-[[5-(2,5-dimethylpyrazol-3-yl)oxy-1,3,4-thiadiazol-2-yl]methyl]propan-1-amine
SMILESCCCNCc1nnc(Oc2cc(C)nn2C)s1
InChIInChI=1S/C11H17N5OS/c1-4-5-12-7-9-13-14-11(18-9)17-10-6-8(2)15-16(10)3/h6,12H,4-5,7H2,1-3H3
InChIKeyYEOPAXKRFHXKCM-UHFFFAOYSA-N
MW267.36 g/mol
LogP1.87
Rot. Bonds6

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

N-[[5-(2,5-dimethylpyrazol-3-yl)oxy-1,3,4-thiadiazol-2-yl]methyl]propan-1-amine (PubChem CID 81346533) has the molecular formula C11H17N5OS and a molecular weight of 267.36 g/mol. Its IUPAC name is N-[[5-(2,5-dimethylpyrazol-3-yl)oxy-1,3,4-thiadiazol-2-yl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[5-(2,5-dimethylpyrazol-3-yl)oxy-1,3,4-thiadiazol-2-yl]methyl]propan-1-amine
PubChem CID81346533
Molecular FormulaC11H17N5OS
Molecular Weight267.36 g/mol
Exact Mass267.12
IUPAC NameN-[[5-(2,5-dimethylpyrazol-3-yl)oxy-1,3,4-thiadiazol-2-yl]methyl]propan-1-amine
SMILESCCCNCc1nnc(Oc2cc(C)nn2C)s1
InChIInChI=1S/C11H17N5OS/c1-4-5-12-7-9-13-14-11(18-9)17-10-6-8(2)15-16(10)3/h6,12H,4-5,7H2,1-3H3
InChIKeyYEOPAXKRFHXKCM-UHFFFAOYSA-N
XLogP1.87
TPSA64.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.36
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[[5-(2,5-dimethylpyrazol-3-yl)oxy-1,3,4-thiadiazol-2-yl]methyl]ethanamine
CID 81345922
N-[[5-(2-methylphenoxy)-1,3,4-thiadiazol-2-yl]methyl]propan-1-amine
CID 80620017
N-[[5-(3-fluorophenoxy)-1,3,4-thiadiazol-2-yl]methyl]propan-1-amine
CID 80619929
N-[[5-(3-iodophenoxy)-1,3,4-thiadiazol-2-yl]methyl]propan-1-amine
CID 80620568
N-[[5-[(2-methylpropan-2-yl)oxy]-1,3,4-thiadiazol-2-yl]methyl]propan-1-amine
CID 80623506
N-[(5-hexoxy-1,3,4-thiadiazol-2-yl)methyl]propan-1-amine
CID 80624767
N-[[5-(2-bromo-4-chlorophenoxy)-1,3,4-thiadiazol-2-yl]methyl]propan-1-amine
CID 80620748
N-[[5-(5-bromo-2,3-difluorophenoxy)-1,3,4-thiadiazol-2-yl]methyl]propan-1-amine
CID 107101181
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-(2-methylpentoxy)-1,3,4-thiadiazol-2-yl]methyl]propan-1-amine
CID 103285442
6-(2,5-dimethylpyrazol-3-yl)oxy-2,5-dimethyl-N-propylpyrimidin-4-amine
CID 81346792

Frequently Asked Questions

What is the IUPAC name of N-[[5-(2,5-dimethylpyrazol-3-yl)oxy-1,3,4-thiadiazol-2-yl]methyl]propan-1-amine?
The IUPAC name of N-[[5-(2,5-dimethylpyrazol-3-yl)oxy-1,3,4-thiadiazol-2-yl]methyl]propan-1-amine (CID 81346533) is N-[[5-(2,5-dimethylpyrazol-3-yl)oxy-1,3,4-thiadiazol-2-yl]methyl]propan-1-amine.
What is the SMILES notation for N-[[5-(2,5-dimethylpyrazol-3-yl)oxy-1,3,4-thiadiazol-2-yl]methyl]propan-1-amine?
The canonical SMILES for N-[[5-(2,5-dimethylpyrazol-3-yl)oxy-1,3,4-thiadiazol-2-yl]methyl]propan-1-amine is CCCNCc1nnc(Oc2cc(C)nn2C)s1.
What is the InChIKey of N-[[5-(2,5-dimethylpyrazol-3-yl)oxy-1,3,4-thiadiazol-2-yl]methyl]propan-1-amine?
The InChIKey is YEOPAXKRFHXKCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N5OS/c1-4-5-12-7-9-13-14-11(18-9)17-10-6-8(2)15-16(10)3/h6,12H,4-5,7H2,1-3H3.
What are the key properties of N-[[5-(2,5-dimethylpyrazol-3-yl)oxy-1,3,4-thiadiazol-2-yl]methyl]propan-1-amine?
N-[[5-(2,5-dimethylpyrazol-3-yl)oxy-1,3,4-thiadiazol-2-yl]methyl]propan-1-amine has a molecular weight of 267.36 g/mol, XLogP of 1.87, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(2,5-dimethylpyrazol-3-yl)oxy-1,3,4-thiadiazol-2-yl]methyl]propan-1-amine is sourced from PubChem (CID 81346533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).