3-[1-[(1-ethyl-3-methylpyrazol-4-yl)methyl]azepan-2-yl]-5-thiophen-2-yl-1,2-oxazole

C20H26N4OS — CID 46954263

IUPAC3-[1-[(1-ethyl-3-methylpyrazol-4-yl)methyl]azepan-2-yl]-5-thiophen-2-yl-1,2-oxazole
SMILESCCn1cc(CN2CCCCCC2c2cc(-c3cccs3)on2)c(C)n1
InChIInChI=1S/C20H26N4OS/c1-3-24-14-16(15(2)21-24)13-23-10-6-4-5-8-18(23)17-12-19(25-22-17)20-9-7-11-26-20/h7,9,11-12,14,18H,3-6,8,10,13H2,1-2H3
InChIKeyQCHUNCXZVBBTPT-UHFFFAOYSA-N
MW370.52 g/mol
LogP5.05
Rot. Bonds5

About 3-[1-[(1-ethyl-3-methylpyrazol-4-yl)methyl]azepan-2-yl]-5-thiophen-2-yl-1,2-oxazole

3-[1-[(1-ethyl-3-methylpyrazol-4-yl)methyl]azepan-2-yl]-5-thiophen-2-yl-1,2-oxazole (PubChem CID 46954263) has the molecular formula C20H26N4OS and a molecular weight of 370.52 g/mol. Its IUPAC name is 3-[1-[(1-ethyl-3-methylpyrazol-4-yl)methyl]azepan-2-yl]-5-thiophen-2-yl-1,2-oxazole.

Molecular Properties

Compound Name3-[1-[(1-ethyl-3-methylpyrazol-4-yl)methyl]azepan-2-yl]-5-thiophen-2-yl-1,2-oxazole
PubChem CID46954263
Molecular FormulaC20H26N4OS
Molecular Weight370.52 g/mol
Exact Mass370.18
IUPAC Name3-[1-[(1-ethyl-3-methylpyrazol-4-yl)methyl]azepan-2-yl]-5-thiophen-2-yl-1,2-oxazole
SMILESCCn1cc(CN2CCCCCC2c2cc(-c3cccs3)on2)c(C)n1
InChIInChI=1S/C20H26N4OS/c1-3-24-14-16(15(2)21-24)13-23-10-6-4-5-8-18(23)17-12-19(25-22-17)20-9-7-11-26-20/h7,9,11-12,14,18H,3-6,8,10,13H2,1-2H3
InChIKeyQCHUNCXZVBBTPT-UHFFFAOYSA-N
XLogP5.05
TPSA47.09 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.52
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-[(2R)-1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]azepan-2-yl]-5-thiophen-2-yl-1,2-oxazole
CID 92589648
3-[1-(pyridin-3-ylmethyl)azepan-2-yl]-5-thiophen-2-yl-1,2-oxazole
CID 110219903
2-[4-[[2-(5-thiophen-2-yl-1,2-oxazol-3-yl)azepan-1-yl]methyl]phenoxy]acetic acid
CID 110219909
3-[(2S)-1-[(1,3-dimethylpyrazol-4-yl)methyl]pyrrolidin-2-yl]-5-methyl-1,2-oxazole
CID 92732249
(2R)-1-[(1,3-dimethylpyrazol-4-yl)methyl]-2-(3-methylthiophen-2-yl)azepane
CID 92878033
3-[[2-(5-methylthiophen-2-yl)pyrrolidin-1-yl]methyl]-5-thiophen-2-yl-1,2-oxazole
CID 86953434
5-methyl-4-[[(2S)-2-(5-methyl-1,2-oxazol-3-yl)pyrrolidin-1-yl]methyl]-2-thiophen-2-yl-1,3-oxazole
CID 35250688
2-(3,4-dimethoxyphenyl)-1-[2-(5-thiophen-2-yl-1,2-oxazol-3-yl)azepan-1-yl]ethanone
CID 110219831
4-[(2S)-1-[(1-ethyl-3-methylpyrazol-4-yl)methyl]pyrrolidin-2-yl]-N-methylpyridin-2-amine
CID 125022357
4-[(2R)-1-[(1-ethyl-3-methylpyrazol-4-yl)methyl]piperidin-2-yl]-5-(4-fluorophenyl)-N,N-dimethylpyrimidin-2-amine
CID 92617762
5-ethyl-3-methyl-4-[(2S)-1-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]pyrrolidin-2-yl]-1,2-oxazole
CID 92503026
(2S)-1-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-2-(4-methylsulfonyl-1H-pyrazol-5-yl)piperidine
CID 124954168

Frequently Asked Questions

What is the IUPAC name of 3-[1-[(1-ethyl-3-methylpyrazol-4-yl)methyl]azepan-2-yl]-5-thiophen-2-yl-1,2-oxazole?
The IUPAC name of 3-[1-[(1-ethyl-3-methylpyrazol-4-yl)methyl]azepan-2-yl]-5-thiophen-2-yl-1,2-oxazole (CID 46954263) is 3-[1-[(1-ethyl-3-methylpyrazol-4-yl)methyl]azepan-2-yl]-5-thiophen-2-yl-1,2-oxazole.
What is the SMILES notation for 3-[1-[(1-ethyl-3-methylpyrazol-4-yl)methyl]azepan-2-yl]-5-thiophen-2-yl-1,2-oxazole?
The canonical SMILES for 3-[1-[(1-ethyl-3-methylpyrazol-4-yl)methyl]azepan-2-yl]-5-thiophen-2-yl-1,2-oxazole is CCn1cc(CN2CCCCCC2c2cc(-c3cccs3)on2)c(C)n1.
What is the InChIKey of 3-[1-[(1-ethyl-3-methylpyrazol-4-yl)methyl]azepan-2-yl]-5-thiophen-2-yl-1,2-oxazole?
The InChIKey is QCHUNCXZVBBTPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4OS/c1-3-24-14-16(15(2)21-24)13-23-10-6-4-5-8-18(23)17-12-19(25-22-17)20-9-7-11-26-20/h7,9,11-12,14,18H,3-6,8,10,13H2,1-2H3.
What are the key properties of 3-[1-[(1-ethyl-3-methylpyrazol-4-yl)methyl]azepan-2-yl]-5-thiophen-2-yl-1,2-oxazole?
3-[1-[(1-ethyl-3-methylpyrazol-4-yl)methyl]azepan-2-yl]-5-thiophen-2-yl-1,2-oxazole has a molecular weight of 370.52 g/mol, XLogP of 5.05, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(1-ethyl-3-methylpyrazol-4-yl)methyl]azepan-2-yl]-5-thiophen-2-yl-1,2-oxazole is sourced from PubChem (CID 46954263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).