1-(azepan-1-yl)-2-[5-[[6-methyl-3-(1H-pyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]amino]-1,2-thiazol-3-yl]ethanone

C21H24N8OS — CID 71044825

IUPAC1-(azepan-1-yl)-2-[5-[[6-methyl-3-(1H-pyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]amino]-1,2-thiazol-3-yl]ethanone
SMILESCc1cn2c(-c3cn[nH]c3)cnc2c(Nc2cc(CC(=O)N3CCCCCC3)ns2)n1
InChIInChI=1S/C21H24N8OS/c1-14-13-29-17(15-10-23-24-11-15)12-22-21(29)20(25-14)26-18-8-16(27-31-18)9-19(30)28-6-4-2-3-5-7-28/h8,10-13H,2-7,9H2,1H3,(H,23,24)(H,25,26)
InChIKeyQVVYJJPSOWZQFY-UHFFFAOYSA-N
MW436.55 g/mol
LogP3.57
Rot. Bonds5

About 1-(azepan-1-yl)-2-[5-[[6-methyl-3-(1H-pyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]amino]-1,2-thiazol-3-yl]ethanone

1-(azepan-1-yl)-2-[5-[[6-methyl-3-(1H-pyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]amino]-1,2-thiazol-3-yl]ethanone (PubChem CID 71044825) has the molecular formula C21H24N8OS and a molecular weight of 436.55 g/mol. Its IUPAC name is 1-(azepan-1-yl)-2-[5-[[6-methyl-3-(1H-pyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]amino]-1,2-thiazol-3-yl]ethanone.

Molecular Properties

Compound Name1-(azepan-1-yl)-2-[5-[[6-methyl-3-(1H-pyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]amino]-1,2-thiazol-3-yl]ethanone
PubChem CID71044825
Molecular FormulaC21H24N8OS
Molecular Weight436.55 g/mol
Exact Mass436.18
IUPAC Name1-(azepan-1-yl)-2-[5-[[6-methyl-3-(1H-pyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]amino]-1,2-thiazol-3-yl]ethanone
SMILESCc1cn2c(-c3cn[nH]c3)cnc2c(Nc2cc(CC(=O)N3CCCCCC3)ns2)n1
InChIInChI=1S/C21H24N8OS/c1-14-13-29-17(15-10-23-24-11-15)12-22-21(29)20(25-14)26-18-8-16(27-31-18)9-19(30)28-6-4-2-3-5-7-28/h8,10-13H,2-7,9H2,1H3,(H,23,24)(H,25,26)
InChIKeyQVVYJJPSOWZQFY-UHFFFAOYSA-N
XLogP3.57
TPSA104.10 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.55
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-(azepan-1-yl)-2-[5-[[6-methyl-3-(1H-pyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]amino]-1,2-thiazol-3-yl]ethanone?
The IUPAC name of 1-(azepan-1-yl)-2-[5-[[6-methyl-3-(1H-pyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]amino]-1,2-thiazol-3-yl]ethanone (CID 71044825) is 1-(azepan-1-yl)-2-[5-[[6-methyl-3-(1H-pyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]amino]-1,2-thiazol-3-yl]ethanone.
What is the SMILES notation for 1-(azepan-1-yl)-2-[5-[[6-methyl-3-(1H-pyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]amino]-1,2-thiazol-3-yl]ethanone?
The canonical SMILES for 1-(azepan-1-yl)-2-[5-[[6-methyl-3-(1H-pyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]amino]-1,2-thiazol-3-yl]ethanone is Cc1cn2c(-c3cn[nH]c3)cnc2c(Nc2cc(CC(=O)N3CCCCCC3)ns2)n1.
What is the InChIKey of 1-(azepan-1-yl)-2-[5-[[6-methyl-3-(1H-pyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]amino]-1,2-thiazol-3-yl]ethanone?
The InChIKey is QVVYJJPSOWZQFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N8OS/c1-14-13-29-17(15-10-23-24-11-15)12-22-21(29)20(25-14)26-18-8-16(27-31-18)9-19(30)28-6-4-2-3-5-7-28/h8,10-13H,2-7,9H2,1H3,(H,23,24)(H,25,26).
What are the key properties of 1-(azepan-1-yl)-2-[5-[[6-methyl-3-(1H-pyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]amino]-1,2-thiazol-3-yl]ethanone?
1-(azepan-1-yl)-2-[5-[[6-methyl-3-(1H-pyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]amino]-1,2-thiazol-3-yl]ethanone has a molecular weight of 436.55 g/mol, XLogP of 3.57, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azepan-1-yl)-2-[5-[[6-methyl-3-(1H-pyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]amino]-1,2-thiazol-3-yl]ethanone is sourced from PubChem (CID 71044825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).