(2S)-1-(2-hydroxyethylamino)-3-[2-[2-(5-methyl-[1,2,4]triazolo[1,5-a]pyridin-2-yl)ethyl]-4-thiophen-2-ylimidazol-1-yl]propan-2-ol

C21H26N6O2S — CID 67258234

IUPAC(2S)-1-(2-hydroxyethylamino)-3-[2-[2-(5-methyl-[1,2,4]triazolo[1,5-a]pyridin-2-yl)ethyl]-4-thiophen-2-ylimidazol-1-yl]propan-2-ol
SMILESCc1cccc2nc(CCc3nc(-c4cccs4)cn3C[C@@H](O)CNCCO)nn12
InChIInChI=1S/C21H26N6O2S/c1-15-4-2-6-21-24-19(25-27(15)21)7-8-20-23-17(18-5-3-11-30-18)14-26(20)13-16(29)12-22-9-10-28/h2-6,11,14,16,22,28-29H,7-10,12-13H2,1H3/t16-/m0/s1
InChIKeyLJEOZUSZUHSEPM-INIZCTEOSA-N
MW426.55 g/mol
LogP1.69
Rot. Bonds10

About (2S)-1-(2-hydroxyethylamino)-3-[2-[2-(5-methyl-[1,2,4]triazolo[1,5-a]pyridin-2-yl)ethyl]-4-thiophen-2-ylimidazol-1-yl]propan-2-ol

(2S)-1-(2-hydroxyethylamino)-3-[2-[2-(5-methyl-[1,2,4]triazolo[1,5-a]pyridin-2-yl)ethyl]-4-thiophen-2-ylimidazol-1-yl]propan-2-ol (PubChem CID 67258234) has the molecular formula C21H26N6O2S and a molecular weight of 426.55 g/mol. Its IUPAC name is (2S)-1-(2-hydroxyethylamino)-3-[2-[2-(5-methyl-[1,2,4]triazolo[1,5-a]pyridin-2-yl)ethyl]-4-thiophen-2-ylimidazol-1-yl]propan-2-ol.

Molecular Properties

Compound Name(2S)-1-(2-hydroxyethylamino)-3-[2-[2-(5-methyl-[1,2,4]triazolo[1,5-a]pyridin-2-yl)ethyl]-4-thiophen-2-ylimidazol-1-yl]propan-2-ol
PubChem CID67258234
Molecular FormulaC21H26N6O2S
Molecular Weight426.55 g/mol
Exact Mass426.18
IUPAC Name(2S)-1-(2-hydroxyethylamino)-3-[2-[2-(5-methyl-[1,2,4]triazolo[1,5-a]pyridin-2-yl)ethyl]-4-thiophen-2-ylimidazol-1-yl]propan-2-ol
SMILESCc1cccc2nc(CCc3nc(-c4cccs4)cn3C[C@@H](O)CNCCO)nn12
InChIInChI=1S/C21H26N6O2S/c1-15-4-2-6-21-24-19(25-27(15)21)7-8-20-23-17(18-5-3-11-30-18)14-26(20)13-16(29)12-22-9-10-28/h2-6,11,14,16,22,28-29H,7-10,12-13H2,1H3/t16-/m0/s1
InChIKeyLJEOZUSZUHSEPM-INIZCTEOSA-N
XLogP1.69
TPSA100.50 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.55
LogP ≤ 51.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (2S)-1-(2-hydroxyethylamino)-3-[2-[2-(5-methyl-[1,2,4]triazolo[1,5-a]pyridin-2-yl)ethyl]-4-thiophen-2-ylimidazol-1-yl]propan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-(2-hydroxyethylamino)-3-[2-[2-(5-methyl-[1,2,4]triazolo[1,5-a]pyridin-2-yl)ethyl]-4-thiophen-2-ylimidazol-1-yl]propan-2-ol?
The IUPAC name of (2S)-1-(2-hydroxyethylamino)-3-[2-[2-(5-methyl-[1,2,4]triazolo[1,5-a]pyridin-2-yl)ethyl]-4-thiophen-2-ylimidazol-1-yl]propan-2-ol (CID 67258234) is (2S)-1-(2-hydroxyethylamino)-3-[2-[2-(5-methyl-[1,2,4]triazolo[1,5-a]pyridin-2-yl)ethyl]-4-thiophen-2-ylimidazol-1-yl]propan-2-ol.
What is the SMILES notation for (2S)-1-(2-hydroxyethylamino)-3-[2-[2-(5-methyl-[1,2,4]triazolo[1,5-a]pyridin-2-yl)ethyl]-4-thiophen-2-ylimidazol-1-yl]propan-2-ol?
The canonical SMILES for (2S)-1-(2-hydroxyethylamino)-3-[2-[2-(5-methyl-[1,2,4]triazolo[1,5-a]pyridin-2-yl)ethyl]-4-thiophen-2-ylimidazol-1-yl]propan-2-ol is Cc1cccc2nc(CCc3nc(-c4cccs4)cn3C[C@@H](O)CNCCO)nn12.
What is the InChIKey of (2S)-1-(2-hydroxyethylamino)-3-[2-[2-(5-methyl-[1,2,4]triazolo[1,5-a]pyridin-2-yl)ethyl]-4-thiophen-2-ylimidazol-1-yl]propan-2-ol?
The InChIKey is LJEOZUSZUHSEPM-INIZCTEOSA-N. The full InChI is InChI=1S/C21H26N6O2S/c1-15-4-2-6-21-24-19(25-27(15)21)7-8-20-23-17(18-5-3-11-30-18)14-26(20)13-16(29)12-22-9-10-28/h2-6,11,14,16,22,28-29H,7-10,12-13H2,1H3/t16-/m0/s1.
What are the key properties of (2S)-1-(2-hydroxyethylamino)-3-[2-[2-(5-methyl-[1,2,4]triazolo[1,5-a]pyridin-2-yl)ethyl]-4-thiophen-2-ylimidazol-1-yl]propan-2-ol?
(2S)-1-(2-hydroxyethylamino)-3-[2-[2-(5-methyl-[1,2,4]triazolo[1,5-a]pyridin-2-yl)ethyl]-4-thiophen-2-ylimidazol-1-yl]propan-2-ol has a molecular weight of 426.55 g/mol, XLogP of 1.69, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(2-hydroxyethylamino)-3-[2-[2-(5-methyl-[1,2,4]triazolo[1,5-a]pyridin-2-yl)ethyl]-4-thiophen-2-ylimidazol-1-yl]propan-2-ol is sourced from PubChem (CID 67258234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).