(2S)-1-(2-hydroxyethylamino)-3-[2-[2-(5-methyl-3,8a-dihydro-[1,2,4]triazolo[1,5-a]pyridin-2-yl)ethyl]-4-thiophen-2-ylimidazol-1-yl]propan-2-ol

C21H28N6O2S — CID 134128175

IUPAC(2S)-1-(2-hydroxyethylamino)-3-[2-[2-(5-methyl-3,8a-dihydro-[1,2,4]triazolo[1,5-a]pyridin-2-yl)ethyl]-4-thiophen-2-ylimidazol-1-yl]propan-2-ol
SMILESCC1=CC=CC2N=C(CCc3nc(-c4cccs4)cn3C[C@@H](O)CNCCO)NN12
InChIInChI=1S/C21H28N6O2S/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/h2-6,11,14,16,21-22,28-29H,7-10,12-13H2,1H3,(H,24,25)/t16-,21?/m0/s1
InChIKeyCICPQHXLXTVBFB-BJQOMGFOSA-N
MW428.56 g/mol
LogP1.51
Rot. Bonds10

About (2S)-1-(2-hydroxyethylamino)-3-[2-[2-(5-methyl-3,8a-dihydro-[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-3,8a-dihydro-[1,2,4]triazolo[1,5-a]pyridin-2-yl)ethyl]-4-thiophen-2-ylimidazol-1-yl]propan-2-ol (PubChem CID 134128175) has the molecular formula C21H28N6O2S and a molecular weight of 428.56 g/mol. Its IUPAC name is (2S)-1-(2-hydroxyethylamino)-3-[2-[2-(5-methyl-3,8a-dihydro-[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-3,8a-dihydro-[1,2,4]triazolo[1,5-a]pyridin-2-yl)ethyl]-4-thiophen-2-ylimidazol-1-yl]propan-2-ol
PubChem CID134128175
Molecular FormulaC21H28N6O2S
Molecular Weight428.56 g/mol
Exact Mass428.20
IUPAC Name(2S)-1-(2-hydroxyethylamino)-3-[2-[2-(5-methyl-3,8a-dihydro-[1,2,4]triazolo[1,5-a]pyridin-2-yl)ethyl]-4-thiophen-2-ylimidazol-1-yl]propan-2-ol
SMILESCC1=CC=CC2N=C(CCc3nc(-c4cccs4)cn3C[C@@H](O)CNCCO)NN12
InChIInChI=1S/C21H28N6O2S/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/h2-6,11,14,16,21-22,28-29H,7-10,12-13H2,1H3,(H,24,25)/t16-,21?/m0/s1
InChIKeyCICPQHXLXTVBFB-BJQOMGFOSA-N
XLogP1.51
TPSA97.94 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.56
LogP ≤ 51.51
H-Bond Donors ≤ 54
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-3,8a-dihydro-[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-3,8a-dihydro-[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-3,8a-dihydro-[1,2,4]triazolo[1,5-a]pyridin-2-yl)ethyl]-4-thiophen-2-ylimidazol-1-yl]propan-2-ol (CID 134128175) is (2S)-1-(2-hydroxyethylamino)-3-[2-[2-(5-methyl-3,8a-dihydro-[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-3,8a-dihydro-[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-3,8a-dihydro-[1,2,4]triazolo[1,5-a]pyridin-2-yl)ethyl]-4-thiophen-2-ylimidazol-1-yl]propan-2-ol is CC1=CC=CC2N=C(CCc3nc(-c4cccs4)cn3C[C@@H](O)CNCCO)NN12.
What is the InChIKey of (2S)-1-(2-hydroxyethylamino)-3-[2-[2-(5-methyl-3,8a-dihydro-[1,2,4]triazolo[1,5-a]pyridin-2-yl)ethyl]-4-thiophen-2-ylimidazol-1-yl]propan-2-ol?
The InChIKey is CICPQHXLXTVBFB-BJQOMGFOSA-N. The full InChI is InChI=1S/C21H28N6O2S/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/h2-6,11,14,16,21-22,28-29H,7-10,12-13H2,1H3,(H,24,25)/t16-,21?/m0/s1.
What are the key properties of (2S)-1-(2-hydroxyethylamino)-3-[2-[2-(5-methyl-3,8a-dihydro-[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-3,8a-dihydro-[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 428.56 g/mol, XLogP of 1.51, 10 rotatable bonds, 4 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-3,8a-dihydro-[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 134128175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).