N-[2-(2-amino-3-fluoroanilino)-1-cyclooctyl-2-oxoethyl]-3-methyl-1,2-oxazole-4-carboxamide

C21H27FN4O3 — CID 142620895

IUPACN-[2-(2-amino-3-fluoroanilino)-1-cyclooctyl-2-oxoethyl]-3-methyl-1,2-oxazole-4-carboxamide
SMILESCc1nocc1C(=O)NC(C(=O)Nc1cccc(F)c1N)C1CCCCCCC1
InChIInChI=1S/C21H27FN4O3/c1-13-15(12-29-26-13)20(27)25-19(14-8-5-3-2-4-6-9-14)21(28)24-17-11-7-10-16(22)18(17)23/h7,10-12,14,19H,2-6,8-9,23H2,1H3,(H,24,28)(H,25,27)
InChIKeyMAKKGXGHVFSSIE-UHFFFAOYSA-N
MW402.47 g/mol
LogP3.80
Rot. Bonds5

About N-[2-(2-amino-3-fluoroanilino)-1-cyclooctyl-2-oxoethyl]-3-methyl-1,2-oxazole-4-carboxamide

N-[2-(2-amino-3-fluoroanilino)-1-cyclooctyl-2-oxoethyl]-3-methyl-1,2-oxazole-4-carboxamide (PubChem CID 142620895) has the molecular formula C21H27FN4O3 and a molecular weight of 402.47 g/mol. Its IUPAC name is N-[2-(2-amino-3-fluoroanilino)-1-cyclooctyl-2-oxoethyl]-3-methyl-1,2-oxazole-4-carboxamide.

Molecular Properties

Compound NameN-[2-(2-amino-3-fluoroanilino)-1-cyclooctyl-2-oxoethyl]-3-methyl-1,2-oxazole-4-carboxamide
PubChem CID142620895
Molecular FormulaC21H27FN4O3
Molecular Weight402.47 g/mol
Exact Mass402.21
IUPAC NameN-[2-(2-amino-3-fluoroanilino)-1-cyclooctyl-2-oxoethyl]-3-methyl-1,2-oxazole-4-carboxamide
SMILESCc1nocc1C(=O)NC(C(=O)Nc1cccc(F)c1N)C1CCCCCCC1
InChIInChI=1S/C21H27FN4O3/c1-13-15(12-29-26-13)20(27)25-19(14-8-5-3-2-4-6-9-14)21(28)24-17-11-7-10-16(22)18(17)23/h7,10-12,14,19H,2-6,8-9,23H2,1H3,(H,24,28)(H,25,27)
InChIKeyMAKKGXGHVFSSIE-UHFFFAOYSA-N
XLogP3.80
TPSA110.25 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.47
LogP ≤ 53.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-cyclooctyl-2-[(3-methyl-1,2-oxazole-4-carbonyl)amino]acetic acid
CID 137363195
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
N-[cyclooctyl-(4,7-difluoro-1H-benzimidazol-2-yl)methyl]-3-methyl-1,2-oxazole-4-carboxamide
CID 142620847
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
N-(2-amino-1-cyclohexyl-2-sulfanylideneethyl)-2-bromo-3-fluorobenzamide
CID 81499388
[1-(2-amino-3-fluoroanilino)-1-oxopropan-2-yl]carbamic acid
CID 155164610
3-(aminomethyl)-N-[(1S)-1-cyclohexyl-2-[4-(2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)anilino]-2-oxoethyl]-1,2-oxazole-4-carboxamide
CID 163275719
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
3-[(2-acetamido-2-cyclopentylacetyl)amino]-2-methylbenzamide
CID 86982911
N-[cyclopentyl-[4-fluoro-5-(oxan-4-yl)-1H-benzimidazol-2-yl]methyl]-3-methyl-1,2-oxazole-4-carboxamide
CID 149228609
1-N-cyclopentyl-3-fluorobenzene-1,2-diamine
CID 60783191
N-[2-[[5-(1,4-dimethylpyrazol-5-yl)-2-pyridinyl]amino]-1-(4-methylcyclohexyl)-2-oxoethyl]-3-methyl-1,2-oxazole-4-carboxamide
CID 162362278

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-amino-3-fluoroanilino)-1-cyclooctyl-2-oxoethyl]-3-methyl-1,2-oxazole-4-carboxamide?
The IUPAC name of N-[2-(2-amino-3-fluoroanilino)-1-cyclooctyl-2-oxoethyl]-3-methyl-1,2-oxazole-4-carboxamide (CID 142620895) is N-[2-(2-amino-3-fluoroanilino)-1-cyclooctyl-2-oxoethyl]-3-methyl-1,2-oxazole-4-carboxamide.
What is the SMILES notation for N-[2-(2-amino-3-fluoroanilino)-1-cyclooctyl-2-oxoethyl]-3-methyl-1,2-oxazole-4-carboxamide?
The canonical SMILES for N-[2-(2-amino-3-fluoroanilino)-1-cyclooctyl-2-oxoethyl]-3-methyl-1,2-oxazole-4-carboxamide is Cc1nocc1C(=O)NC(C(=O)Nc1cccc(F)c1N)C1CCCCCCC1.
What is the InChIKey of N-[2-(2-amino-3-fluoroanilino)-1-cyclooctyl-2-oxoethyl]-3-methyl-1,2-oxazole-4-carboxamide?
The InChIKey is MAKKGXGHVFSSIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27FN4O3/c1-13-15(12-29-26-13)20(27)25-19(14-8-5-3-2-4-6-9-14)21(28)24-17-11-7-10-16(22)18(17)23/h7,10-12,14,19H,2-6,8-9,23H2,1H3,(H,24,28)(H,25,27).
What are the key properties of N-[2-(2-amino-3-fluoroanilino)-1-cyclooctyl-2-oxoethyl]-3-methyl-1,2-oxazole-4-carboxamide?
N-[2-(2-amino-3-fluoroanilino)-1-cyclooctyl-2-oxoethyl]-3-methyl-1,2-oxazole-4-carboxamide has a molecular weight of 402.47 g/mol, XLogP of 3.80, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-amino-3-fluoroanilino)-1-cyclooctyl-2-oxoethyl]-3-methyl-1,2-oxazole-4-carboxamide is sourced from PubChem (CID 142620895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).