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

C12H12BrF2N3OS — CID 107101181

IUPACN-[[5-(5-bromo-2,3-difluorophenoxy)-1,3,4-thiadiazol-2-yl]methyl]propan-1-amine
SMILESCCCNCc1nnc(Oc2cc(Br)cc(F)c2F)s1
InChIInChI=1S/C12H12BrF2N3OS/c1-2-3-16-6-10-17-18-12(20-10)19-9-5-7(13)4-8(14)11(9)15/h4-5,16H,2-3,6H2,1H3
InChIKeyPSGYITZYTFGWHP-UHFFFAOYSA-N
MW364.22 g/mol
LogP3.87
Rot. Bonds6

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

N-[[5-(5-bromo-2,3-difluorophenoxy)-1,3,4-thiadiazol-2-yl]methyl]propan-1-amine (PubChem CID 107101181) has the molecular formula C12H12BrF2N3OS and a molecular weight of 364.22 g/mol. Its IUPAC name is N-[[5-(5-bromo-2,3-difluorophenoxy)-1,3,4-thiadiazol-2-yl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[5-(5-bromo-2,3-difluorophenoxy)-1,3,4-thiadiazol-2-yl]methyl]propan-1-amine
PubChem CID107101181
Molecular FormulaC12H12BrF2N3OS
Molecular Weight364.22 g/mol
Exact Mass362.99
IUPAC NameN-[[5-(5-bromo-2,3-difluorophenoxy)-1,3,4-thiadiazol-2-yl]methyl]propan-1-amine
SMILESCCCNCc1nnc(Oc2cc(Br)cc(F)c2F)s1
InChIInChI=1S/C12H12BrF2N3OS/c1-2-3-16-6-10-17-18-12(20-10)19-9-5-7(13)4-8(14)11(9)15/h4-5,16H,2-3,6H2,1H3
InChIKeyPSGYITZYTFGWHP-UHFFFAOYSA-N
XLogP3.87
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.22
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

N-[[5-(5-bromo-2,3-difluorophenoxy)-1,3,4-thiadiazol-2-yl]methyl]ethanamine
CID 107101107
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-[[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-(2,5-dimethylpyrazol-3-yl)oxy-1,3,4-thiadiazol-2-yl]methyl]propan-1-amine
CID 81346533
N-[[5-[(2-methylpropan-2-yl)oxy]-1,3,4-thiadiazol-2-yl]methyl]propan-1-amine
CID 80623506
2-(5-bromo-2,3-difluorophenoxy)-4,5-dimethyl-1,3-thiazole
CID 107099338
N-[(5-hexoxy-1,3,4-thiadiazol-2-yl)methyl]propan-1-amine
CID 80624767
5-(5-bromo-2,3-difluorophenoxy)-N-propylpyridin-3-amine
CID 107102609
N-[[5-(3-chloro-2-fluorophenoxy)-1,3,4-thiadiazol-2-yl]methyl]-2-methoxyethanamine
CID 116690114
N-[(5-quinolin-3-yloxy-1,3,4-thiadiazol-2-yl)methyl]propan-1-amine
CID 107387765

Frequently Asked Questions

What is the IUPAC name of N-[[5-(5-bromo-2,3-difluorophenoxy)-1,3,4-thiadiazol-2-yl]methyl]propan-1-amine?
The IUPAC name of N-[[5-(5-bromo-2,3-difluorophenoxy)-1,3,4-thiadiazol-2-yl]methyl]propan-1-amine (CID 107101181) is N-[[5-(5-bromo-2,3-difluorophenoxy)-1,3,4-thiadiazol-2-yl]methyl]propan-1-amine.
What is the SMILES notation for N-[[5-(5-bromo-2,3-difluorophenoxy)-1,3,4-thiadiazol-2-yl]methyl]propan-1-amine?
The canonical SMILES for N-[[5-(5-bromo-2,3-difluorophenoxy)-1,3,4-thiadiazol-2-yl]methyl]propan-1-amine is CCCNCc1nnc(Oc2cc(Br)cc(F)c2F)s1.
What is the InChIKey of N-[[5-(5-bromo-2,3-difluorophenoxy)-1,3,4-thiadiazol-2-yl]methyl]propan-1-amine?
The InChIKey is PSGYITZYTFGWHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrF2N3OS/c1-2-3-16-6-10-17-18-12(20-10)19-9-5-7(13)4-8(14)11(9)15/h4-5,16H,2-3,6H2,1H3.
What are the key properties of N-[[5-(5-bromo-2,3-difluorophenoxy)-1,3,4-thiadiazol-2-yl]methyl]propan-1-amine?
N-[[5-(5-bromo-2,3-difluorophenoxy)-1,3,4-thiadiazol-2-yl]methyl]propan-1-amine has a molecular weight of 364.22 g/mol, XLogP of 3.87, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(5-bromo-2,3-difluorophenoxy)-1,3,4-thiadiazol-2-yl]methyl]propan-1-amine is sourced from PubChem (CID 107101181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).