1-[2-(5-bromothiophen-2-yl)ethylamino]-3-(1,2,5-thiadiazol-3-yloxy)propan-2-ol

C11H14BrN3O2S2 — CID 106047152

IUPAC1-[2-(5-bromothiophen-2-yl)ethylamino]-3-(1,2,5-thiadiazol-3-yloxy)propan-2-ol
SMILESOC(CNCCc1ccc(Br)s1)COc1cnsn1
InChIInChI=1S/C11H14BrN3O2S2/c12-10-2-1-9(18-10)3-4-13-5-8(16)7-17-11-6-14-19-15-11/h1-2,6,8,13,16H,3-5,7H2
InChIKeyVJKJJMFUZBFBMH-UHFFFAOYSA-N
MW364.29 g/mol
LogP1.93
Rot. Bonds8

About 1-[2-(5-bromothiophen-2-yl)ethylamino]-3-(1,2,5-thiadiazol-3-yloxy)propan-2-ol

1-[2-(5-bromothiophen-2-yl)ethylamino]-3-(1,2,5-thiadiazol-3-yloxy)propan-2-ol (PubChem CID 106047152) has the molecular formula C11H14BrN3O2S2 and a molecular weight of 364.29 g/mol. Its IUPAC name is 1-[2-(5-bromothiophen-2-yl)ethylamino]-3-(1,2,5-thiadiazol-3-yloxy)propan-2-ol.

Molecular Properties

Compound Name1-[2-(5-bromothiophen-2-yl)ethylamino]-3-(1,2,5-thiadiazol-3-yloxy)propan-2-ol
PubChem CID106047152
Molecular FormulaC11H14BrN3O2S2
Molecular Weight364.29 g/mol
Exact Mass362.97
IUPAC Name1-[2-(5-bromothiophen-2-yl)ethylamino]-3-(1,2,5-thiadiazol-3-yloxy)propan-2-ol
SMILESOC(CNCCc1ccc(Br)s1)COc1cnsn1
InChIInChI=1S/C11H14BrN3O2S2/c12-10-2-1-9(18-10)3-4-13-5-8(16)7-17-11-6-14-19-15-11/h1-2,6,8,13,16H,3-5,7H2
InChIKeyVJKJJMFUZBFBMH-UHFFFAOYSA-N
XLogP1.93
TPSA67.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.29
LogP ≤ 51.93
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-(1,2-oxazol-3-ylmethylamino)-3-(1,2,5-thiadiazol-3-yloxy)propan-2-ol
CID 81178345
1-[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]-3-(1,2,5-thiadiazol-3-yloxy)propan-2-ol
CID 63332663
1-(2-cyclopentylethylamino)-3-(1,2,5-thiadiazol-3-yloxy)propan-2-ol
CID 54932742
1-(2-butoxyethylamino)-3-(1,2,5-thiadiazol-3-yloxy)propan-2-ol
CID 61171244
(2R)-1-[2-(5-bromothiophen-2-yl)ethylamino]propan-2-ol
CID 96666636
1-(2,2-dimethylhydrazinyl)-3-(1,2,5-thiadiazol-3-yloxy)propan-2-ol
CID 83014161
1-(4-bromo-2,6-dichloroanilino)-3-(1,2,5-thiadiazol-3-yloxy)propan-2-ol
CID 60899469
1-(4-chloroanilino)-3-(1,2,5-thiadiazol-3-yloxy)propan-2-ol
CID 60898515
1-(2-ethylhexylamino)-3-(1,2,5-thiadiazol-3-yloxy)propan-2-ol
CID 107820071
1-[[1-(dimethylamino)cyclobutyl]methylamino]-3-(1,2,5-thiadiazol-3-yloxy)propan-2-ol
CID 105416586
1-[(1-ethylcyclopropyl)methylamino]-3-(1,2,5-thiadiazol-3-yloxy)propan-2-ol
CID 114099960

Frequently Asked Questions

What is the IUPAC name of 1-[2-(5-bromothiophen-2-yl)ethylamino]-3-(1,2,5-thiadiazol-3-yloxy)propan-2-ol?
The IUPAC name of 1-[2-(5-bromothiophen-2-yl)ethylamino]-3-(1,2,5-thiadiazol-3-yloxy)propan-2-ol (CID 106047152) is 1-[2-(5-bromothiophen-2-yl)ethylamino]-3-(1,2,5-thiadiazol-3-yloxy)propan-2-ol.
What is the SMILES notation for 1-[2-(5-bromothiophen-2-yl)ethylamino]-3-(1,2,5-thiadiazol-3-yloxy)propan-2-ol?
The canonical SMILES for 1-[2-(5-bromothiophen-2-yl)ethylamino]-3-(1,2,5-thiadiazol-3-yloxy)propan-2-ol is OC(CNCCc1ccc(Br)s1)COc1cnsn1.
What is the InChIKey of 1-[2-(5-bromothiophen-2-yl)ethylamino]-3-(1,2,5-thiadiazol-3-yloxy)propan-2-ol?
The InChIKey is VJKJJMFUZBFBMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrN3O2S2/c12-10-2-1-9(18-10)3-4-13-5-8(16)7-17-11-6-14-19-15-11/h1-2,6,8,13,16H,3-5,7H2.
What are the key properties of 1-[2-(5-bromothiophen-2-yl)ethylamino]-3-(1,2,5-thiadiazol-3-yloxy)propan-2-ol?
1-[2-(5-bromothiophen-2-yl)ethylamino]-3-(1,2,5-thiadiazol-3-yloxy)propan-2-ol has a molecular weight of 364.29 g/mol, XLogP of 1.93, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(5-bromothiophen-2-yl)ethylamino]-3-(1,2,5-thiadiazol-3-yloxy)propan-2-ol is sourced from PubChem (CID 106047152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).