2-cyclooctyl-4-(3-methyl-1,2-oxazol-4-yl)-N-[4-(oxan-4-yl)phenyl]-4-oxobutanamide

C27H36N2O4 — CID 163904447

IUPAC2-cyclooctyl-4-(3-methyl-1,2-oxazol-4-yl)-N-[4-(oxan-4-yl)phenyl]-4-oxobutanamide
SMILESCc1nocc1C(=O)CC(C(=O)Nc1ccc(C2CCOCC2)cc1)C1CCCCCCC1
InChIInChI=1S/C27H36N2O4/c1-19-25(18-33-29-19)26(30)17-24(22-7-5-3-2-4-6-8-22)27(31)28-23-11-9-20(10-12-23)21-13-15-32-16-14-21/h9-12,18,21-22,24H,2-8,13-17H2,1H3,(H,28,31)
InChIKeyQMRYZSLCJGMVCR-UHFFFAOYSA-N
MW452.60 g/mol
LogP6.07
Rot. Bonds7

About 2-cyclooctyl-4-(3-methyl-1,2-oxazol-4-yl)-N-[4-(oxan-4-yl)phenyl]-4-oxobutanamide

2-cyclooctyl-4-(3-methyl-1,2-oxazol-4-yl)-N-[4-(oxan-4-yl)phenyl]-4-oxobutanamide (PubChem CID 163904447) has the molecular formula C27H36N2O4 and a molecular weight of 452.60 g/mol. Its IUPAC name is 2-cyclooctyl-4-(3-methyl-1,2-oxazol-4-yl)-N-[4-(oxan-4-yl)phenyl]-4-oxobutanamide.

Molecular Properties

Compound Name2-cyclooctyl-4-(3-methyl-1,2-oxazol-4-yl)-N-[4-(oxan-4-yl)phenyl]-4-oxobutanamide
PubChem CID163904447
Molecular FormulaC27H36N2O4
Molecular Weight452.60 g/mol
Exact Mass452.27
IUPAC Name2-cyclooctyl-4-(3-methyl-1,2-oxazol-4-yl)-N-[4-(oxan-4-yl)phenyl]-4-oxobutanamide
SMILESCc1nocc1C(=O)CC(C(=O)Nc1ccc(C2CCOCC2)cc1)C1CCCCCCC1
InChIInChI=1S/C27H36N2O4/c1-19-25(18-33-29-19)26(30)17-24(22-7-5-3-2-4-6-8-22)27(31)28-23-11-9-20(10-12-23)21-13-15-32-16-14-21/h9-12,18,21-22,24H,2-8,13-17H2,1H3,(H,28,31)
InChIKeyQMRYZSLCJGMVCR-UHFFFAOYSA-N
XLogP6.07
TPSA81.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.60
LogP ≤ 56.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-amino-2-(4-methylcyclohexyl)-N-[4-(oxan-4-yl)phenyl]acetamide;hydrochloride
CID 175699695
N-[(1S)-1-cyclohexyl-2-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-2-oxoethyl]-3-methyl-1,2-oxazole-4-carboxamide
CID 156904253
3-cyclooctyl-3-[4-fluoro-7-methoxy-5-(oxan-4-yl)-1H-benzimidazol-2-yl]-1-(3-methyl-1,2-oxazol-4-yl)propan-1-one
CID 159492865
6-[[2-cyclooctyl-2-[(3-methyl-1,2-oxazole-4-carbonyl)amino]acetyl]amino]spiro[2H-indole-3,4'-oxane]-1-carboxylic acid
CID 166666284
2-cyclooctyl-2-[(3-methyl-1,2-oxazole-4-carbonyl)amino]acetic acid
CID 137363195
N-[1-cyclooctyl-2-[[6-(oxan-4-yl)-3-pyridinyl]amino]-2-oxoethyl]-4-methylfuran-3-carboxamide
CID 154937093
N-(4-ethylphenyl)-3-methyl-1,2-oxazole-4-carboxamide
CID 110857774
N-[(1S)-1-cycloheptyl-2-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)-3-pyridinyl]amino]-2-oxoethyl]-3-ethyl-1,2-oxazole-4-carboxamide
CID 162362493
N-[cyclopentyl-[4-fluoro-5-(oxan-4-yl)-1H-benzimidazol-2-yl]methyl]-3-methyl-1,2-oxazole-4-carboxamide
CID 149228609
N-(4-cyclohexylphenyl)-2-methylpyrazole-3-carboxamide
CID 143736816
N-(4-cyclohexylphenyl)-2-morpholin-4-ylacetamide
CID 651814
2-[(1S)-1-(4-methylcyclohexyl)-2-[4-(oxan-4-yl)anilino]-2-oxoethyl]pyrazole-3-carboxamide
CID 168846687

Frequently Asked Questions

What is the IUPAC name of 2-cyclooctyl-4-(3-methyl-1,2-oxazol-4-yl)-N-[4-(oxan-4-yl)phenyl]-4-oxobutanamide?
The IUPAC name of 2-cyclooctyl-4-(3-methyl-1,2-oxazol-4-yl)-N-[4-(oxan-4-yl)phenyl]-4-oxobutanamide (CID 163904447) is 2-cyclooctyl-4-(3-methyl-1,2-oxazol-4-yl)-N-[4-(oxan-4-yl)phenyl]-4-oxobutanamide.
What is the SMILES notation for 2-cyclooctyl-4-(3-methyl-1,2-oxazol-4-yl)-N-[4-(oxan-4-yl)phenyl]-4-oxobutanamide?
The canonical SMILES for 2-cyclooctyl-4-(3-methyl-1,2-oxazol-4-yl)-N-[4-(oxan-4-yl)phenyl]-4-oxobutanamide is Cc1nocc1C(=O)CC(C(=O)Nc1ccc(C2CCOCC2)cc1)C1CCCCCCC1.
What is the InChIKey of 2-cyclooctyl-4-(3-methyl-1,2-oxazol-4-yl)-N-[4-(oxan-4-yl)phenyl]-4-oxobutanamide?
The InChIKey is QMRYZSLCJGMVCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N2O4/c1-19-25(18-33-29-19)26(30)17-24(22-7-5-3-2-4-6-8-22)27(31)28-23-11-9-20(10-12-23)21-13-15-32-16-14-21/h9-12,18,21-22,24H,2-8,13-17H2,1H3,(H,28,31).
What are the key properties of 2-cyclooctyl-4-(3-methyl-1,2-oxazol-4-yl)-N-[4-(oxan-4-yl)phenyl]-4-oxobutanamide?
2-cyclooctyl-4-(3-methyl-1,2-oxazol-4-yl)-N-[4-(oxan-4-yl)phenyl]-4-oxobutanamide has a molecular weight of 452.60 g/mol, XLogP of 6.07, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclooctyl-4-(3-methyl-1,2-oxazol-4-yl)-N-[4-(oxan-4-yl)phenyl]-4-oxobutanamide is sourced from PubChem (CID 163904447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).