(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-(propan-2-ylamino)propan-2-ol

C22H30N6OS — CID 134128172

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-(propan-2-ylamino)propan-2-ol
SMILESCC1=CC=CC2N=C(CCc3nc(-c4cccs4)cn3C[C@@H](O)CNC(C)C)NN12
InChIInChI=1S/C22H30N6OS/c1-15(2)23-12-17(29)13-27-14-18(19-7-5-11-30-19)24-21(27)10-9-20-25-22-8-4-6-16(3)28(22)26-20/h4-8,11,14-15,17,22-23,29H,9-10,12-13H2,1-3H3,(H,25,26)/t17-,22?/m0/s1
InChIKeyMLYUTBKUOYNSIS-LBOXEOMUSA-N
MW426.59 g/mol
LogP2.92
Rot. Bonds9

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-(propan-2-ylamino)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-(propan-2-ylamino)propan-2-ol (PubChem CID 134128172) has the molecular formula C22H30N6OS and a molecular weight of 426.59 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-(propan-2-ylamino)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-(propan-2-ylamino)propan-2-ol
PubChem CID134128172
Molecular FormulaC22H30N6OS
Molecular Weight426.59 g/mol
Exact Mass426.22
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-(propan-2-ylamino)propan-2-ol
SMILESCC1=CC=CC2N=C(CCc3nc(-c4cccs4)cn3C[C@@H](O)CNC(C)C)NN12
InChIInChI=1S/C22H30N6OS/c1-15(2)23-12-17(29)13-27-14-18(19-7-5-11-30-19)24-21(27)10-9-20-25-22-8-4-6-16(3)28(22)26-20/h4-8,11,14-15,17,22-23,29H,9-10,12-13H2,1-3H3,(H,25,26)/t17-,22?/m0/s1
InChIKeyMLYUTBKUOYNSIS-LBOXEOMUSA-N
XLogP2.92
TPSA77.71 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.59
LogP ≤ 52.92
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-(propan-2-ylamino)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-(propan-2-ylamino)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-(propan-2-ylamino)propan-2-ol (CID 134128172) 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-(propan-2-ylamino)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-(propan-2-ylamino)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-(propan-2-ylamino)propan-2-ol is CC1=CC=CC2N=C(CCc3nc(-c4cccs4)cn3C[C@@H](O)CNC(C)C)NN12.
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-(propan-2-ylamino)propan-2-ol?
The InChIKey is MLYUTBKUOYNSIS-LBOXEOMUSA-N. The full InChI is InChI=1S/C22H30N6OS/c1-15(2)23-12-17(29)13-27-14-18(19-7-5-11-30-19)24-21(27)10-9-20-25-22-8-4-6-16(3)28(22)26-20/h4-8,11,14-15,17,22-23,29H,9-10,12-13H2,1-3H3,(H,25,26)/t17-,22?/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-(propan-2-ylamino)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-(propan-2-ylamino)propan-2-ol has a molecular weight of 426.59 g/mol, XLogP of 2.92, 9 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-(propan-2-ylamino)propan-2-ol is sourced from PubChem (CID 134128172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).