1-(hex-1-yn-3-ylamino)-3-(1,2,5-thiadiazol-3-yloxy)propan-2-ol

C11H17N3O2S — CID 106230173

IUPAC1-(hex-1-yn-3-ylamino)-3-(1,2,5-thiadiazol-3-yloxy)propan-2-ol
SMILESC#CC(CCC)NCC(O)COc1cnsn1
InChIInChI=1S/C11H17N3O2S/c1-3-5-9(4-2)12-6-10(15)8-16-11-7-13-17-14-11/h2,7,9-10,12,15H,3,5-6,8H2,1H3
InChIKeyNJBNTHQXOQISQF-UHFFFAOYSA-N
MW255.34 g/mol
LogP0.67
Rot. Bonds8

About 1-(hex-1-yn-3-ylamino)-3-(1,2,5-thiadiazol-3-yloxy)propan-2-ol

1-(hex-1-yn-3-ylamino)-3-(1,2,5-thiadiazol-3-yloxy)propan-2-ol (PubChem CID 106230173) has the molecular formula C11H17N3O2S and a molecular weight of 255.34 g/mol. Its IUPAC name is 1-(hex-1-yn-3-ylamino)-3-(1,2,5-thiadiazol-3-yloxy)propan-2-ol.

Molecular Properties

Compound Name1-(hex-1-yn-3-ylamino)-3-(1,2,5-thiadiazol-3-yloxy)propan-2-ol
PubChem CID106230173
Molecular FormulaC11H17N3O2S
Molecular Weight255.34 g/mol
Exact Mass255.10
IUPAC Name1-(hex-1-yn-3-ylamino)-3-(1,2,5-thiadiazol-3-yloxy)propan-2-ol
SMILESC#CC(CCC)NCC(O)COc1cnsn1
InChIInChI=1S/C11H17N3O2S/c1-3-5-9(4-2)12-6-10(15)8-16-11-7-13-17-14-11/h2,7,9-10,12,15H,3,5-6,8H2,1H3
InChIKeyNJBNTHQXOQISQF-UHFFFAOYSA-N
XLogP0.67
TPSA67.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.34
LogP ≤ 50.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-(1-methoxypropan-2-ylamino)-3-(1,2,5-thiadiazol-3-yloxy)propan-2-ol
CID 60898042
2-[[2-hydroxy-3-(1,2,5-thiadiazol-3-yloxy)propyl]amino]-3-methylbutan-1-ol
CID 79249568
1-(2-ethylhexylamino)-3-(1,2,5-thiadiazol-3-yloxy)propan-2-ol
CID 107820071
1-(2,6-dimethylphenoxy)-3-(hex-1-yn-3-ylamino)propan-2-ol
CID 106229867
1-(2,2-dimethylhydrazinyl)-3-(1,2,5-thiadiazol-3-yloxy)propan-2-ol
CID 83014161
1-[[(1S)-1-cyclopentylethyl]amino]-3-(1,2,5-thiadiazol-3-yloxy)propan-2-ol
CID 81396146
1-(2-butoxyethylamino)-3-(1,2,5-thiadiazol-3-yloxy)propan-2-ol
CID 61171244
1-(2-methoxyethylamino)-3-(1,2,5-thiadiazol-3-yloxy)propan-2-ol
CID 60904146
1-(2,4-dimethylphenoxy)-3-(hex-1-yn-3-ylamino)propan-2-ol
CID 106229993
1-(2,5-dichlorophenoxy)-3-(hex-1-yn-3-ylamino)propan-2-ol
CID 106229990
1-[(1-ethylcyclopropyl)methylamino]-3-(1,2,5-thiadiazol-3-yloxy)propan-2-ol
CID 114099960
1-[[1-(dimethylamino)cyclobutyl]methylamino]-3-(1,2,5-thiadiazol-3-yloxy)propan-2-ol
CID 105416586

Frequently Asked Questions

What is the IUPAC name of 1-(hex-1-yn-3-ylamino)-3-(1,2,5-thiadiazol-3-yloxy)propan-2-ol?
The IUPAC name of 1-(hex-1-yn-3-ylamino)-3-(1,2,5-thiadiazol-3-yloxy)propan-2-ol (CID 106230173) is 1-(hex-1-yn-3-ylamino)-3-(1,2,5-thiadiazol-3-yloxy)propan-2-ol.
What is the SMILES notation for 1-(hex-1-yn-3-ylamino)-3-(1,2,5-thiadiazol-3-yloxy)propan-2-ol?
The canonical SMILES for 1-(hex-1-yn-3-ylamino)-3-(1,2,5-thiadiazol-3-yloxy)propan-2-ol is C#CC(CCC)NCC(O)COc1cnsn1.
What is the InChIKey of 1-(hex-1-yn-3-ylamino)-3-(1,2,5-thiadiazol-3-yloxy)propan-2-ol?
The InChIKey is NJBNTHQXOQISQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O2S/c1-3-5-9(4-2)12-6-10(15)8-16-11-7-13-17-14-11/h2,7,9-10,12,15H,3,5-6,8H2,1H3.
What are the key properties of 1-(hex-1-yn-3-ylamino)-3-(1,2,5-thiadiazol-3-yloxy)propan-2-ol?
1-(hex-1-yn-3-ylamino)-3-(1,2,5-thiadiazol-3-yloxy)propan-2-ol has a molecular weight of 255.34 g/mol, XLogP of 0.67, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(hex-1-yn-3-ylamino)-3-(1,2,5-thiadiazol-3-yloxy)propan-2-ol is sourced from PubChem (CID 106230173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).