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

C20H26N6OS — CID 134128169

IUPAC(2S)-1-[2-[2-(5-methyl-3,8a-dihydro-[1,2,4]triazolo[1,5-a]pyridin-2-yl)ethyl]-4-thiophen-2-ylimidazol-1-yl]-3-(methylamino)propan-2-ol
SMILESCNC[C@H](O)Cn1cc(-c2cccs2)nc1CCC1=NC2C=CC=C(C)N2N1
InChIInChI=1S/C20H26N6OS/c1-14-5-3-7-20-23-18(24-26(14)20)8-9-19-22-16(17-6-4-10-28-17)13-25(19)12-15(27)11-21-2/h3-7,10,13,15,20-21,27H,8-9,11-12H2,1-2H3,(H,23,24)/t15-,20?/m0/s1
InChIKeyJUDNMZBXEMVKSX-OOJLDXBWSA-N
MW398.54 g/mol
LogP2.14
Rot. Bonds8

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

(2S)-1-[2-[2-(5-methyl-3,8a-dihydro-[1,2,4]triazolo[1,5-a]pyridin-2-yl)ethyl]-4-thiophen-2-ylimidazol-1-yl]-3-(methylamino)propan-2-ol (PubChem CID 134128169) has the molecular formula C20H26N6OS and a molecular weight of 398.54 g/mol. Its IUPAC name is (2S)-1-[2-[2-(5-methyl-3,8a-dihydro-[1,2,4]triazolo[1,5-a]pyridin-2-yl)ethyl]-4-thiophen-2-ylimidazol-1-yl]-3-(methylamino)propan-2-ol.

Molecular Properties

Compound Name(2S)-1-[2-[2-(5-methyl-3,8a-dihydro-[1,2,4]triazolo[1,5-a]pyridin-2-yl)ethyl]-4-thiophen-2-ylimidazol-1-yl]-3-(methylamino)propan-2-ol
PubChem CID134128169
Molecular FormulaC20H26N6OS
Molecular Weight398.54 g/mol
Exact Mass398.19
IUPAC Name(2S)-1-[2-[2-(5-methyl-3,8a-dihydro-[1,2,4]triazolo[1,5-a]pyridin-2-yl)ethyl]-4-thiophen-2-ylimidazol-1-yl]-3-(methylamino)propan-2-ol
SMILESCNC[C@H](O)Cn1cc(-c2cccs2)nc1CCC1=NC2C=CC=C(C)N2N1
InChIInChI=1S/C20H26N6OS/c1-14-5-3-7-20-23-18(24-26(14)20)8-9-19-22-16(17-6-4-10-28-17)13-25(19)12-15(27)11-21-2/h3-7,10,13,15,20-21,27H,8-9,11-12H2,1-2H3,(H,23,24)/t15-,20?/m0/s1
InChIKeyJUDNMZBXEMVKSX-OOJLDXBWSA-N
XLogP2.14
TPSA77.71 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.54
LogP ≤ 52.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-[2-(5-methyl-3,8a-dihydro-[1,2,4]triazolo[1,5-a]pyridin-2-yl)ethyl]-4-thiophen-2-ylimidazol-1-yl]-3-(methylamino)propan-2-ol?
The IUPAC name of (2S)-1-[2-[2-(5-methyl-3,8a-dihydro-[1,2,4]triazolo[1,5-a]pyridin-2-yl)ethyl]-4-thiophen-2-ylimidazol-1-yl]-3-(methylamino)propan-2-ol (CID 134128169) is (2S)-1-[2-[2-(5-methyl-3,8a-dihydro-[1,2,4]triazolo[1,5-a]pyridin-2-yl)ethyl]-4-thiophen-2-ylimidazol-1-yl]-3-(methylamino)propan-2-ol.
What is the SMILES notation for (2S)-1-[2-[2-(5-methyl-3,8a-dihydro-[1,2,4]triazolo[1,5-a]pyridin-2-yl)ethyl]-4-thiophen-2-ylimidazol-1-yl]-3-(methylamino)propan-2-ol?
The canonical SMILES for (2S)-1-[2-[2-(5-methyl-3,8a-dihydro-[1,2,4]triazolo[1,5-a]pyridin-2-yl)ethyl]-4-thiophen-2-ylimidazol-1-yl]-3-(methylamino)propan-2-ol is CNC[C@H](O)Cn1cc(-c2cccs2)nc1CCC1=NC2C=CC=C(C)N2N1.
What is the InChIKey of (2S)-1-[2-[2-(5-methyl-3,8a-dihydro-[1,2,4]triazolo[1,5-a]pyridin-2-yl)ethyl]-4-thiophen-2-ylimidazol-1-yl]-3-(methylamino)propan-2-ol?
The InChIKey is JUDNMZBXEMVKSX-OOJLDXBWSA-N. The full InChI is InChI=1S/C20H26N6OS/c1-14-5-3-7-20-23-18(24-26(14)20)8-9-19-22-16(17-6-4-10-28-17)13-25(19)12-15(27)11-21-2/h3-7,10,13,15,20-21,27H,8-9,11-12H2,1-2H3,(H,23,24)/t15-,20?/m0/s1.
What are the key properties of (2S)-1-[2-[2-(5-methyl-3,8a-dihydro-[1,2,4]triazolo[1,5-a]pyridin-2-yl)ethyl]-4-thiophen-2-ylimidazol-1-yl]-3-(methylamino)propan-2-ol?
(2S)-1-[2-[2-(5-methyl-3,8a-dihydro-[1,2,4]triazolo[1,5-a]pyridin-2-yl)ethyl]-4-thiophen-2-ylimidazol-1-yl]-3-(methylamino)propan-2-ol has a molecular weight of 398.54 g/mol, XLogP of 2.14, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[2-[2-(5-methyl-3,8a-dihydro-[1,2,4]triazolo[1,5-a]pyridin-2-yl)ethyl]-4-thiophen-2-ylimidazol-1-yl]-3-(methylamino)propan-2-ol is sourced from PubChem (CID 134128169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).