3-(2,6-dichlorophenyl)-N-[(1S,3S)-3-ethoxyspiro[3.3]heptan-1-yl]-5-methyl-1,2-oxazole-4-carboxamide

C20H22Cl2N2O3 — CID 99810940

IUPAC3-(2,6-dichlorophenyl)-N-[(1S,3S)-3-ethoxyspiro[3.3]heptan-1-yl]-5-methyl-1,2-oxazole-4-carboxamide
SMILESCCO[C@H]1C[C@H](NC(=O)c2c(-c3c(Cl)cccc3Cl)noc2C)C12CCC2
InChIInChI=1S/C20H22Cl2N2O3/c1-3-26-15-10-14(20(15)8-5-9-20)23-19(25)16-11(2)27-24-18(16)17-12(21)6-4-7-13(17)22/h4,6-7,14-15H,3,5,8-10H2,1-2H3,(H,23,25)/t14-,15-/m0/s1
InChIKeyVJGUQFRSCKCGTR-GJZGRUSLSA-N
MW409.31 g/mol
LogP5.03
Rot. Bonds5

About 3-(2,6-dichlorophenyl)-N-[(1S,3S)-3-ethoxyspiro[3.3]heptan-1-yl]-5-methyl-1,2-oxazole-4-carboxamide

3-(2,6-dichlorophenyl)-N-[(1S,3S)-3-ethoxyspiro[3.3]heptan-1-yl]-5-methyl-1,2-oxazole-4-carboxamide (PubChem CID 99810940) has the molecular formula C20H22Cl2N2O3 and a molecular weight of 409.31 g/mol. Its IUPAC name is 3-(2,6-dichlorophenyl)-N-[(1S,3S)-3-ethoxyspiro[3.3]heptan-1-yl]-5-methyl-1,2-oxazole-4-carboxamide.

Molecular Properties

Compound Name3-(2,6-dichlorophenyl)-N-[(1S,3S)-3-ethoxyspiro[3.3]heptan-1-yl]-5-methyl-1,2-oxazole-4-carboxamide
PubChem CID99810940
Molecular FormulaC20H22Cl2N2O3
Molecular Weight409.31 g/mol
Exact Mass408.10
IUPAC Name3-(2,6-dichlorophenyl)-N-[(1S,3S)-3-ethoxyspiro[3.3]heptan-1-yl]-5-methyl-1,2-oxazole-4-carboxamide
SMILESCCO[C@H]1C[C@H](NC(=O)c2c(-c3c(Cl)cccc3Cl)noc2C)C12CCC2
InChIInChI=1S/C20H22Cl2N2O3/c1-3-26-15-10-14(20(15)8-5-9-20)23-19(25)16-11(2)27-24-18(16)17-12(21)6-4-7-13(17)22/h4,6-7,14-15H,3,5,8-10H2,1-2H3,(H,23,25)/t14-,15-/m0/s1
InChIKeyVJGUQFRSCKCGTR-GJZGRUSLSA-N
XLogP5.03
TPSA64.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.31
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(cyclobutylmethyl)-3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide
CID 33383648
3-(2,6-dichlorophenyl)-5-methyl-N-[[(2R)-oxolan-2-yl]methyl]-1,2-oxazole-4-carboxamide
CID 1070167
3-(2,6-dichlorophenyl)-N'-[2-(2-ethoxyphenoxy)acetyl]-5-methyl-1,2-oxazole-4-carbohydrazide
CID 55572324
N-(azepan-1-yl)-3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide
CID 2726141
N-[(2R)-butan-2-yl]-3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide
CID 714929
N-[(1R,3S)-3-ethoxyspiro[3.3]heptan-1-yl]-4-(5-methyl-1H-1,2,4-triazol-3-yl)benzamide
CID 97100539
N-[(1R,3R)-3-ethoxyspiro[3.3]heptan-1-yl]-2-phenyl-1,3-thiazole-4-carboxamide
CID 99810928
3-(2,6-dichlorophenyl)-N-[4-(dimethylamino)-4-(2-phenylethyl)cyclohexyl]-5-methyl-1,2-oxazole-4-carboxamide
CID 11613019
3-(2,6-dichlorophenyl)-N-(2-ethoxyphenyl)-5-methyl-1,2-oxazole-4-carboxamide
CID 1365098
3-(2,6-dichlorophenyl)-N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-5-methyl-1,2-oxazole-4-carboxamide
CID 39547134
3-(2,6-dichlorophenyl)-5-methyl-N-pentan-2-yl-1,2-oxazole-4-carboxamide
CID 2886297
3-(2,6-dichlorophenyl)-5-methyl-N-(3-methylbutyl)-1,2-oxazole-4-carboxamide
CID 718172

Frequently Asked Questions

What is the IUPAC name of 3-(2,6-dichlorophenyl)-N-[(1S,3S)-3-ethoxyspiro[3.3]heptan-1-yl]-5-methyl-1,2-oxazole-4-carboxamide?
The IUPAC name of 3-(2,6-dichlorophenyl)-N-[(1S,3S)-3-ethoxyspiro[3.3]heptan-1-yl]-5-methyl-1,2-oxazole-4-carboxamide (CID 99810940) is 3-(2,6-dichlorophenyl)-N-[(1S,3S)-3-ethoxyspiro[3.3]heptan-1-yl]-5-methyl-1,2-oxazole-4-carboxamide.
What is the SMILES notation for 3-(2,6-dichlorophenyl)-N-[(1S,3S)-3-ethoxyspiro[3.3]heptan-1-yl]-5-methyl-1,2-oxazole-4-carboxamide?
The canonical SMILES for 3-(2,6-dichlorophenyl)-N-[(1S,3S)-3-ethoxyspiro[3.3]heptan-1-yl]-5-methyl-1,2-oxazole-4-carboxamide is CCO[C@H]1C[C@H](NC(=O)c2c(-c3c(Cl)cccc3Cl)noc2C)C12CCC2.
What is the InChIKey of 3-(2,6-dichlorophenyl)-N-[(1S,3S)-3-ethoxyspiro[3.3]heptan-1-yl]-5-methyl-1,2-oxazole-4-carboxamide?
The InChIKey is VJGUQFRSCKCGTR-GJZGRUSLSA-N. The full InChI is InChI=1S/C20H22Cl2N2O3/c1-3-26-15-10-14(20(15)8-5-9-20)23-19(25)16-11(2)27-24-18(16)17-12(21)6-4-7-13(17)22/h4,6-7,14-15H,3,5,8-10H2,1-2H3,(H,23,25)/t14-,15-/m0/s1.
What are the key properties of 3-(2,6-dichlorophenyl)-N-[(1S,3S)-3-ethoxyspiro[3.3]heptan-1-yl]-5-methyl-1,2-oxazole-4-carboxamide?
3-(2,6-dichlorophenyl)-N-[(1S,3S)-3-ethoxyspiro[3.3]heptan-1-yl]-5-methyl-1,2-oxazole-4-carboxamide has a molecular weight of 409.31 g/mol, XLogP of 5.03, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,6-dichlorophenyl)-N-[(1S,3S)-3-ethoxyspiro[3.3]heptan-1-yl]-5-methyl-1,2-oxazole-4-carboxamide is sourced from PubChem (CID 99810940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).