N-benzyl-3-(1,3,4-thiadiazol-2-yloxy)propan-1-amine

C12H15N3OS — CID 114783212

IUPACN-benzyl-3-(1,3,4-thiadiazol-2-yloxy)propan-1-amine
SMILESc1ccc(CNCCCOc2nncs2)cc1
InChIInChI=1S/C12H15N3OS/c1-2-5-11(6-3-1)9-13-7-4-8-16-12-15-14-10-17-12/h1-3,5-6,10,13H,4,7-9H2
InChIKeyCGKRMYALUPKNIG-UHFFFAOYSA-N
MW249.34 g/mol
LogP2.10
Rot. Bonds7

About N-benzyl-3-(1,3,4-thiadiazol-2-yloxy)propan-1-amine

N-benzyl-3-(1,3,4-thiadiazol-2-yloxy)propan-1-amine (PubChem CID 114783212) has the molecular formula C12H15N3OS and a molecular weight of 249.34 g/mol. Its IUPAC name is N-benzyl-3-(1,3,4-thiadiazol-2-yloxy)propan-1-amine.

Molecular Properties

Compound NameN-benzyl-3-(1,3,4-thiadiazol-2-yloxy)propan-1-amine
PubChem CID114783212
Molecular FormulaC12H15N3OS
Molecular Weight249.34 g/mol
Exact Mass249.09
IUPAC NameN-benzyl-3-(1,3,4-thiadiazol-2-yloxy)propan-1-amine
SMILESc1ccc(CNCCCOc2nncs2)cc1
InChIInChI=1S/C12H15N3OS/c1-2-5-11(6-3-1)9-13-7-4-8-16-12-15-14-10-17-12/h1-3,5-6,10,13H,4,7-9H2
InChIKeyCGKRMYALUPKNIG-UHFFFAOYSA-N
XLogP2.10
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.34
LogP ≤ 52.10
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-benzyl-3-(1,3-thiazol-2-yloxy)propan-1-amine
CID 114783181
N-benzyl-3-[(4-methyl-1,3-thiazol-2-yl)oxy]propan-1-amine
CID 114783127
N-benzyl-3-[(4-ethyl-1,3-thiazol-2-yl)oxy]propan-1-amine
CID 114783183
N-benzyl-3-phenoxypropan-1-amine
CID 13291924
N-benzyl-3-[(3-ethyl-1,2,4-thiadiazol-5-yl)oxy]propan-1-amine
CID 114783134
N-benzyl-3-(5-iodopyrimidin-2-yl)oxypropan-1-amine
CID 114783146
N-benzyl-3-[(5-nitro-1,3-thiazol-2-yl)oxy]propan-1-amine
CID 102771888
2-[3-(benzylamino)propoxy]pyrimidine-4-carbonitrile
CID 107553157
N-benzyl-3-[(6-ethoxy-2-pyridinyl)oxy]propan-1-amine
CID 114783211
N,N'-dibenzylhexane-1,6-diamine;dihydrobromide
CID 131880779
N-benzyl-3-ethenoxypropan-1-amine
CID 43183138
N-benzyl-3-(5-nitropyrimidin-2-yl)oxypropan-1-amine
CID 114783130

Frequently Asked Questions

What is the IUPAC name of N-benzyl-3-(1,3,4-thiadiazol-2-yloxy)propan-1-amine?
The IUPAC name of N-benzyl-3-(1,3,4-thiadiazol-2-yloxy)propan-1-amine (CID 114783212) is N-benzyl-3-(1,3,4-thiadiazol-2-yloxy)propan-1-amine.
What is the SMILES notation for N-benzyl-3-(1,3,4-thiadiazol-2-yloxy)propan-1-amine?
The canonical SMILES for N-benzyl-3-(1,3,4-thiadiazol-2-yloxy)propan-1-amine is c1ccc(CNCCCOc2nncs2)cc1.
What is the InChIKey of N-benzyl-3-(1,3,4-thiadiazol-2-yloxy)propan-1-amine?
The InChIKey is CGKRMYALUPKNIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3OS/c1-2-5-11(6-3-1)9-13-7-4-8-16-12-15-14-10-17-12/h1-3,5-6,10,13H,4,7-9H2.
What are the key properties of N-benzyl-3-(1,3,4-thiadiazol-2-yloxy)propan-1-amine?
N-benzyl-3-(1,3,4-thiadiazol-2-yloxy)propan-1-amine has a molecular weight of 249.34 g/mol, XLogP of 2.10, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-3-(1,3,4-thiadiazol-2-yloxy)propan-1-amine is sourced from PubChem (CID 114783212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).