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

C22H28N6O2S — CID 67258648

IUPAC(2S)-1-[2-hydroxyethyl(methyl)amino]-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)CN(C)CCO)nn12
InChIInChI=1S/C22H28N6O2S/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/h3-7,12,15,17,29-30H,8-11,13-14H2,1-2H3/t17-/m0/s1
InChIKeyBWQZORUFLRURCV-KRWDZBQOSA-N
MW440.57 g/mol
LogP2.03
Rot. Bonds10

About (2S)-1-[2-hydroxyethyl(methyl)amino]-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-hydroxyethyl(methyl)amino]-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 67258648) has the molecular formula C22H28N6O2S and a molecular weight of 440.57 g/mol. Its IUPAC name is (2S)-1-[2-hydroxyethyl(methyl)amino]-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-hydroxyethyl(methyl)amino]-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 CID67258648
Molecular FormulaC22H28N6O2S
Molecular Weight440.57 g/mol
Exact Mass440.20
IUPAC Name(2S)-1-[2-hydroxyethyl(methyl)amino]-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)CN(C)CCO)nn12
InChIInChI=1S/C22H28N6O2S/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/h3-7,12,15,17,29-30H,8-11,13-14H2,1-2H3/t17-/m0/s1
InChIKeyBWQZORUFLRURCV-KRWDZBQOSA-N
XLogP2.03
TPSA91.71 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.57
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (2S)-1-[2-hydroxyethyl(methyl)amino]-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-hydroxyethyl(methyl)amino]-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-hydroxyethyl(methyl)amino]-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 67258648) is (2S)-1-[2-hydroxyethyl(methyl)amino]-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-hydroxyethyl(methyl)amino]-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-hydroxyethyl(methyl)amino]-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)CN(C)CCO)nn12.
What is the InChIKey of (2S)-1-[2-hydroxyethyl(methyl)amino]-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 BWQZORUFLRURCV-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H28N6O2S/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/h3-7,12,15,17,29-30H,8-11,13-14H2,1-2H3/t17-/m0/s1.
What are the key properties of (2S)-1-[2-hydroxyethyl(methyl)amino]-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-hydroxyethyl(methyl)amino]-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 440.57 g/mol, XLogP of 2.03, 10 rotatable bonds, 2 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-[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 67258648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).