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

C21H26N6OS — CID 67259161

IUPAC(2S)-4-(methylamino)-1-[2-[2-(5-methyl-[1,2,4]triazolo[1,5-a]pyridin-2-yl)ethyl]-4-thiophen-2-ylimidazol-1-yl]butan-2-ol
SMILESCNCC[C@H](O)Cn1cc(-c2cccs2)nc1CCc1nc2cccc(C)n2n1
InChIInChI=1S/C21H26N6OS/c1-15-5-3-7-21-24-19(25-27(15)21)8-9-20-23-17(18-6-4-12-29-18)14-26(20)13-16(28)10-11-22-2/h3-7,12,14,16,22,28H,8-11,13H2,1-2H3/t16-/m0/s1
InChIKeyNKRVFTIJUKVMNB-INIZCTEOSA-N
MW410.55 g/mol
LogP2.72
Rot. Bonds9

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

(2S)-4-(methylamino)-1-[2-[2-(5-methyl-[1,2,4]triazolo[1,5-a]pyridin-2-yl)ethyl]-4-thiophen-2-ylimidazol-1-yl]butan-2-ol (PubChem CID 67259161) has the molecular formula C21H26N6OS and a molecular weight of 410.55 g/mol. Its IUPAC name is (2S)-4-(methylamino)-1-[2-[2-(5-methyl-[1,2,4]triazolo[1,5-a]pyridin-2-yl)ethyl]-4-thiophen-2-ylimidazol-1-yl]butan-2-ol.

Molecular Properties

Compound Name(2S)-4-(methylamino)-1-[2-[2-(5-methyl-[1,2,4]triazolo[1,5-a]pyridin-2-yl)ethyl]-4-thiophen-2-ylimidazol-1-yl]butan-2-ol
PubChem CID67259161
Molecular FormulaC21H26N6OS
Molecular Weight410.55 g/mol
Exact Mass410.19
IUPAC Name(2S)-4-(methylamino)-1-[2-[2-(5-methyl-[1,2,4]triazolo[1,5-a]pyridin-2-yl)ethyl]-4-thiophen-2-ylimidazol-1-yl]butan-2-ol
SMILESCNCC[C@H](O)Cn1cc(-c2cccs2)nc1CCc1nc2cccc(C)n2n1
InChIInChI=1S/C21H26N6OS/c1-15-5-3-7-21-24-19(25-27(15)21)8-9-20-23-17(18-6-4-12-29-18)14-26(20)13-16(28)10-11-22-2/h3-7,12,14,16,22,28H,8-11,13H2,1-2H3/t16-/m0/s1
InChIKeyNKRVFTIJUKVMNB-INIZCTEOSA-N
XLogP2.72
TPSA80.27 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.55
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (2S)-4-(methylamino)-1-[2-[2-(5-methyl-[1,2,4]triazolo[1,5-a]pyridin-2-yl)ethyl]-4-thiophen-2-ylimidazol-1-yl]butan-2-ol?
The IUPAC name of (2S)-4-(methylamino)-1-[2-[2-(5-methyl-[1,2,4]triazolo[1,5-a]pyridin-2-yl)ethyl]-4-thiophen-2-ylimidazol-1-yl]butan-2-ol (CID 67259161) is (2S)-4-(methylamino)-1-[2-[2-(5-methyl-[1,2,4]triazolo[1,5-a]pyridin-2-yl)ethyl]-4-thiophen-2-ylimidazol-1-yl]butan-2-ol.
What is the SMILES notation for (2S)-4-(methylamino)-1-[2-[2-(5-methyl-[1,2,4]triazolo[1,5-a]pyridin-2-yl)ethyl]-4-thiophen-2-ylimidazol-1-yl]butan-2-ol?
The canonical SMILES for (2S)-4-(methylamino)-1-[2-[2-(5-methyl-[1,2,4]triazolo[1,5-a]pyridin-2-yl)ethyl]-4-thiophen-2-ylimidazol-1-yl]butan-2-ol is CNCC[C@H](O)Cn1cc(-c2cccs2)nc1CCc1nc2cccc(C)n2n1.
What is the InChIKey of (2S)-4-(methylamino)-1-[2-[2-(5-methyl-[1,2,4]triazolo[1,5-a]pyridin-2-yl)ethyl]-4-thiophen-2-ylimidazol-1-yl]butan-2-ol?
The InChIKey is NKRVFTIJUKVMNB-INIZCTEOSA-N. The full InChI is InChI=1S/C21H26N6OS/c1-15-5-3-7-21-24-19(25-27(15)21)8-9-20-23-17(18-6-4-12-29-18)14-26(20)13-16(28)10-11-22-2/h3-7,12,14,16,22,28H,8-11,13H2,1-2H3/t16-/m0/s1.
What are the key properties of (2S)-4-(methylamino)-1-[2-[2-(5-methyl-[1,2,4]triazolo[1,5-a]pyridin-2-yl)ethyl]-4-thiophen-2-ylimidazol-1-yl]butan-2-ol?
(2S)-4-(methylamino)-1-[2-[2-(5-methyl-[1,2,4]triazolo[1,5-a]pyridin-2-yl)ethyl]-4-thiophen-2-ylimidazol-1-yl]butan-2-ol has a molecular weight of 410.55 g/mol, XLogP of 2.72, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-(methylamino)-1-[2-[2-(5-methyl-[1,2,4]triazolo[1,5-a]pyridin-2-yl)ethyl]-4-thiophen-2-ylimidazol-1-yl]butan-2-ol is sourced from PubChem (CID 67259161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).