[2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl] 5-methyl-2-phenyl-1,3-oxazole-4-carboxylate

C21H23N3O4 — CID 7727568

IUPAC[2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl] 5-methyl-2-phenyl-1,3-oxazole-4-carboxylate
SMILESCc1oc(-c2ccccc2)nc1C(=O)OCC(=O)N(C)C1(C#N)CCCCC1
InChIInChI=1S/C21H23N3O4/c1-15-18(23-19(28-15)16-9-5-3-6-10-16)20(26)27-13-17(25)24(2)21(14-22)11-7-4-8-12-21/h3,5-6,9-10H,4,7-8,11-13H2,1-2H3
InChIKeyJIWKHFLNSJGYPK-UHFFFAOYSA-N
MW381.43 g/mol
LogP3.49
Rot. Bonds5

About [2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl] 5-methyl-2-phenyl-1,3-oxazole-4-carboxylate

[2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl] 5-methyl-2-phenyl-1,3-oxazole-4-carboxylate (PubChem CID 7727568) has the molecular formula C21H23N3O4 and a molecular weight of 381.43 g/mol. Its IUPAC name is [2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl] 5-methyl-2-phenyl-1,3-oxazole-4-carboxylate.

Molecular Properties

Compound Name[2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl] 5-methyl-2-phenyl-1,3-oxazole-4-carboxylate
PubChem CID7727568
Molecular FormulaC21H23N3O4
Molecular Weight381.43 g/mol
Exact Mass381.17
IUPAC Name[2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl] 5-methyl-2-phenyl-1,3-oxazole-4-carboxylate
SMILESCc1oc(-c2ccccc2)nc1C(=O)OCC(=O)N(C)C1(C#N)CCCCC1
InChIInChI=1S/C21H23N3O4/c1-15-18(23-19(28-15)16-9-5-3-6-10-16)20(26)27-13-17(25)24(2)21(14-22)11-7-4-8-12-21/h3,5-6,9-10H,4,7-8,11-13H2,1-2H3
InChIKeyJIWKHFLNSJGYPK-UHFFFAOYSA-N
XLogP3.49
TPSA96.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.43
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Launch Full Analysis

Related Compounds

[2-[N-(cyanomethyl)anilino]-2-oxoethyl] 5-methyl-2-phenyl-1,3-oxazole-4-carboxylate
CID 7726248
2-oxopropyl 5-methyl-2-phenyl-1,3-oxazole-4-carboxylate
CID 55310658
[2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate
CID 7351902
[2-[methyl-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-2-oxoethyl] 5-methyl-2-phenyl-1,3-oxazole-4-carboxylate
CID 9456449
[2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl] (E)-3-phenylprop-2-enoate
CID 7861010
N-(1-cyanocyclohexyl)-N-methyl-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide
CID 7459337
[2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl] 2-phenoxyacetate
CID 7697673
[2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl] 4-ethylbenzoate
CID 7364838
[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 5-methyl-2-phenyl-1,3-oxazole-4-carboxylate
CID 46639103
[2-oxo-2-(4-phenylphenyl)ethyl] 5-methyl-2-phenyl-1,3-oxazole-4-carboxylate
CID 7727475
[2-(cyclopentylamino)-2-oxoethyl] 5-methyl-2-phenyl-1,3-oxazole-4-carboxylate
CID 7727406
[2-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] 5-methyl-2-phenyl-1,3-oxazole-4-carboxylate
CID 7726407

Frequently Asked Questions

What is the IUPAC name of [2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl] 5-methyl-2-phenyl-1,3-oxazole-4-carboxylate?
The IUPAC name of [2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl] 5-methyl-2-phenyl-1,3-oxazole-4-carboxylate (CID 7727568) is [2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl] 5-methyl-2-phenyl-1,3-oxazole-4-carboxylate.
What is the SMILES notation for [2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl] 5-methyl-2-phenyl-1,3-oxazole-4-carboxylate?
The canonical SMILES for [2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl] 5-methyl-2-phenyl-1,3-oxazole-4-carboxylate is Cc1oc(-c2ccccc2)nc1C(=O)OCC(=O)N(C)C1(C#N)CCCCC1.
What is the InChIKey of [2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl] 5-methyl-2-phenyl-1,3-oxazole-4-carboxylate?
The InChIKey is JIWKHFLNSJGYPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O4/c1-15-18(23-19(28-15)16-9-5-3-6-10-16)20(26)27-13-17(25)24(2)21(14-22)11-7-4-8-12-21/h3,5-6,9-10H,4,7-8,11-13H2,1-2H3.
What are the key properties of [2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl] 5-methyl-2-phenyl-1,3-oxazole-4-carboxylate?
[2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl] 5-methyl-2-phenyl-1,3-oxazole-4-carboxylate has a molecular weight of 381.43 g/mol, XLogP of 3.49, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl] 5-methyl-2-phenyl-1,3-oxazole-4-carboxylate is sourced from PubChem (CID 7727568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).