1-(2-butoxyethylamino)-3-(1,2,5-thiadiazol-3-yloxy)propan-2-ol

C11H21N3O3S — CID 61171244

IUPAC1-(2-butoxyethylamino)-3-(1,2,5-thiadiazol-3-yloxy)propan-2-ol
SMILESCCCCOCCNCC(O)COc1cnsn1
InChIInChI=1S/C11H21N3O3S/c1-2-3-5-16-6-4-12-7-10(15)9-17-11-8-13-18-14-11/h8,10,12,15H,2-7,9H2,1H3
InChIKeyMCMZCZHGNJQCST-UHFFFAOYSA-N
MW275.37 g/mol
LogP0.68
Rot. Bonds11

About 1-(2-butoxyethylamino)-3-(1,2,5-thiadiazol-3-yloxy)propan-2-ol

1-(2-butoxyethylamino)-3-(1,2,5-thiadiazol-3-yloxy)propan-2-ol (PubChem CID 61171244) has the molecular formula C11H21N3O3S and a molecular weight of 275.37 g/mol. Its IUPAC name is 1-(2-butoxyethylamino)-3-(1,2,5-thiadiazol-3-yloxy)propan-2-ol.

Molecular Properties

Compound Name1-(2-butoxyethylamino)-3-(1,2,5-thiadiazol-3-yloxy)propan-2-ol
PubChem CID61171244
Molecular FormulaC11H21N3O3S
Molecular Weight275.37 g/mol
Exact Mass275.13
IUPAC Name1-(2-butoxyethylamino)-3-(1,2,5-thiadiazol-3-yloxy)propan-2-ol
SMILESCCCCOCCNCC(O)COc1cnsn1
InChIInChI=1S/C11H21N3O3S/c1-2-3-5-16-6-4-12-7-10(15)9-17-11-8-13-18-14-11/h8,10,12,15H,2-7,9H2,1H3
InChIKeyMCMZCZHGNJQCST-UHFFFAOYSA-N
XLogP0.68
TPSA76.50 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.37
LogP ≤ 50.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-(2-methoxyethylamino)-3-(1,2,5-thiadiazol-3-yloxy)propan-2-ol
CID 60904146
1-(2-ethylhexylamino)-3-(1,2,5-thiadiazol-3-yloxy)propan-2-ol
CID 107820071
1-(2-cyclopentylethylamino)-3-(1,2,5-thiadiazol-3-yloxy)propan-2-ol
CID 54932742
1-(2-butoxyethoxy)-3-(2-butoxyethylamino)propan-2-ol
CID 61171086
1-[(1-ethylcyclopropyl)methylamino]-3-(1,2,5-thiadiazol-3-yloxy)propan-2-ol
CID 114099960
1-(2,2-dimethylhydrazinyl)-3-(1,2,5-thiadiazol-3-yloxy)propan-2-ol
CID 83014161
1-(1-methoxypropan-2-ylamino)-3-(1,2,5-thiadiazol-3-yloxy)propan-2-ol
CID 60898042
1-[[1-(dimethylamino)cyclobutyl]methylamino]-3-(1,2,5-thiadiazol-3-yloxy)propan-2-ol
CID 105416586
1-(cyclopentylamino)-3-(1,2,5-thiadiazol-3-yloxy)propan-2-ol
CID 60904172
1-[2-(5-bromothiophen-2-yl)ethylamino]-3-(1,2,5-thiadiazol-3-yloxy)propan-2-ol
CID 106047152
3-[[[2-hydroxy-3-(1,2,5-thiadiazol-3-yloxy)propyl]amino]methyl]cyclopentan-1-ol
CID 106130149
1-(hex-1-yn-3-ylamino)-3-(1,2,5-thiadiazol-3-yloxy)propan-2-ol
CID 106230173

Frequently Asked Questions

What is the IUPAC name of 1-(2-butoxyethylamino)-3-(1,2,5-thiadiazol-3-yloxy)propan-2-ol?
The IUPAC name of 1-(2-butoxyethylamino)-3-(1,2,5-thiadiazol-3-yloxy)propan-2-ol (CID 61171244) is 1-(2-butoxyethylamino)-3-(1,2,5-thiadiazol-3-yloxy)propan-2-ol.
What is the SMILES notation for 1-(2-butoxyethylamino)-3-(1,2,5-thiadiazol-3-yloxy)propan-2-ol?
The canonical SMILES for 1-(2-butoxyethylamino)-3-(1,2,5-thiadiazol-3-yloxy)propan-2-ol is CCCCOCCNCC(O)COc1cnsn1.
What is the InChIKey of 1-(2-butoxyethylamino)-3-(1,2,5-thiadiazol-3-yloxy)propan-2-ol?
The InChIKey is MCMZCZHGNJQCST-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21N3O3S/c1-2-3-5-16-6-4-12-7-10(15)9-17-11-8-13-18-14-11/h8,10,12,15H,2-7,9H2,1H3.
What are the key properties of 1-(2-butoxyethylamino)-3-(1,2,5-thiadiazol-3-yloxy)propan-2-ol?
1-(2-butoxyethylamino)-3-(1,2,5-thiadiazol-3-yloxy)propan-2-ol has a molecular weight of 275.37 g/mol, XLogP of 0.68, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-butoxyethylamino)-3-(1,2,5-thiadiazol-3-yloxy)propan-2-ol is sourced from PubChem (CID 61171244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).