(2S)-1-(dimethylamino)-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

C21H28N6OS — CID 134128168

IUPAC(2S)-1-(dimethylamino)-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)C)NN12
InChIInChI=1S/C21H28N6OS/c1-15-6-4-8-21-23-19(24-27(15)21)9-10-20-22-17(18-7-5-11-29-18)14-26(20)13-16(28)12-25(2)3/h4-8,11,14,16,21,28H,9-10,12-13H2,1-3H3,(H,23,24)/t16-,21?/m0/s1
InChIKeyAEFHOKFIBLITEQ-BJQOMGFOSA-N
MW412.56 g/mol
LogP2.49
Rot. Bonds8

About (2S)-1-(dimethylamino)-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-(dimethylamino)-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 134128168) has the molecular formula C21H28N6OS and a molecular weight of 412.56 g/mol. Its IUPAC name is (2S)-1-(dimethylamino)-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-(dimethylamino)-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 CID134128168
Molecular FormulaC21H28N6OS
Molecular Weight412.56 g/mol
Exact Mass412.20
IUPAC Name(2S)-1-(dimethylamino)-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)C)NN12
InChIInChI=1S/C21H28N6OS/c1-15-6-4-8-21-23-19(24-27(15)21)9-10-20-22-17(18-7-5-11-29-18)14-26(20)13-16(28)12-25(2)3/h4-8,11,14,16,21,28H,9-10,12-13H2,1-3H3,(H,23,24)/t16-,21?/m0/s1
InChIKeyAEFHOKFIBLITEQ-BJQOMGFOSA-N
XLogP2.49
TPSA68.92 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.56
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (2S)-1-(dimethylamino)-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-(dimethylamino)-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-(dimethylamino)-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 134128168) is (2S)-1-(dimethylamino)-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-(dimethylamino)-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-(dimethylamino)-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)C)NN12.
What is the InChIKey of (2S)-1-(dimethylamino)-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 AEFHOKFIBLITEQ-BJQOMGFOSA-N. The full InChI is InChI=1S/C21H28N6OS/c1-15-6-4-8-21-23-19(24-27(15)21)9-10-20-22-17(18-7-5-11-29-18)14-26(20)13-16(28)12-25(2)3/h4-8,11,14,16,21,28H,9-10,12-13H2,1-3H3,(H,23,24)/t16-,21?/m0/s1.
What are the key properties of (2S)-1-(dimethylamino)-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-(dimethylamino)-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 412.56 g/mol, XLogP of 2.49, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(dimethylamino)-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 134128168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).