(2S)-1-[2-hydroxyethyl(methyl)amino]-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

C22H30N6O2S — CID 134128171

IUPAC(2S)-1-[2-hydroxyethyl(methyl)amino]-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)CN(C)CCO)NN12
InChIInChI=1S/C22H30N6O2S/c1-16-5-3-7-22-24-20(25-28(16)22)8-9-21-23-18(19-6-4-12-31-19)15-27(21)14-17(30)13-26(2)10-11-29/h3-7,12,15,17,22,29-30H,8-11,13-14H2,1-2H3,(H,24,25)/t17-,22?/m0/s1
InChIKeyQVAYTXQZNDDXAJ-LBOXEOMUSA-N
MW442.59 g/mol
LogP1.85
Rot. Bonds10

About (2S)-1-[2-hydroxyethyl(methyl)amino]-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-hydroxyethyl(methyl)amino]-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 134128171) has the molecular formula C22H30N6O2S and a molecular weight of 442.59 g/mol. Its IUPAC name is (2S)-1-[2-hydroxyethyl(methyl)amino]-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-hydroxyethyl(methyl)amino]-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 CID134128171
Molecular FormulaC22H30N6O2S
Molecular Weight442.59 g/mol
Exact Mass442.22
IUPAC Name(2S)-1-[2-hydroxyethyl(methyl)amino]-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)CN(C)CCO)NN12
InChIInChI=1S/C22H30N6O2S/c1-16-5-3-7-22-24-20(25-28(16)22)8-9-21-23-18(19-6-4-12-31-19)15-27(21)14-17(30)13-26(2)10-11-29/h3-7,12,15,17,22,29-30H,8-11,13-14H2,1-2H3,(H,24,25)/t17-,22?/m0/s1
InChIKeyQVAYTXQZNDDXAJ-LBOXEOMUSA-N
XLogP1.85
TPSA89.15 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.59
LogP ≤ 51.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze (2S)-1-[2-hydroxyethyl(methyl)amino]-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-hydroxyethyl(methyl)amino]-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-hydroxyethyl(methyl)amino]-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 134128171) is (2S)-1-[2-hydroxyethyl(methyl)amino]-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-hydroxyethyl(methyl)amino]-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-hydroxyethyl(methyl)amino]-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)CN(C)CCO)NN12.
What is the InChIKey of (2S)-1-[2-hydroxyethyl(methyl)amino]-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 QVAYTXQZNDDXAJ-LBOXEOMUSA-N. The full InChI is InChI=1S/C22H30N6O2S/c1-16-5-3-7-22-24-20(25-28(16)22)8-9-21-23-18(19-6-4-12-31-19)15-27(21)14-17(30)13-26(2)10-11-29/h3-7,12,15,17,22,29-30H,8-11,13-14H2,1-2H3,(H,24,25)/t17-,22?/m0/s1.
What are the key properties of (2S)-1-[2-hydroxyethyl(methyl)amino]-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-hydroxyethyl(methyl)amino]-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 442.59 g/mol, XLogP of 1.85, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[2-hydroxyethyl(methyl)amino]-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 134128171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).