methyl 4-[2-[4-(5-cyano-7-methyl-1,3-benzoxazol-2-yl)anilino]-2-oxoethoxy]piperidine-1-carboxylate

C24H24N4O5 — CID 53316825

IUPACmethyl 4-[2-[4-(5-cyano-7-methyl-1,3-benzoxazol-2-yl)anilino]-2-oxoethoxy]piperidine-1-carboxylate
SMILESCOC(=O)N1CCC(OCC(=O)Nc2ccc(-c3nc4cc(C#N)cc(C)c4o3)cc2)CC1
InChIInChI=1S/C24H24N4O5/c1-15-11-16(13-25)12-20-22(15)33-23(27-20)17-3-5-18(6-4-17)26-21(29)14-32-19-7-9-28(10-8-19)24(30)31-2/h3-6,11-12,19H,7-10,14H2,1-2H3,(H,26,29)
InChIKeyOAUJHYAQNKCZBN-UHFFFAOYSA-N
MW448.48 g/mol
LogP3.86
Rot. Bonds5

About methyl 4-[2-[4-(5-cyano-7-methyl-1,3-benzoxazol-2-yl)anilino]-2-oxoethoxy]piperidine-1-carboxylate

methyl 4-[2-[4-(5-cyano-7-methyl-1,3-benzoxazol-2-yl)anilino]-2-oxoethoxy]piperidine-1-carboxylate (PubChem CID 53316825) has the molecular formula C24H24N4O5 and a molecular weight of 448.48 g/mol. Its IUPAC name is methyl 4-[2-[4-(5-cyano-7-methyl-1,3-benzoxazol-2-yl)anilino]-2-oxoethoxy]piperidine-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[2-[4-(5-cyano-7-methyl-1,3-benzoxazol-2-yl)anilino]-2-oxoethoxy]piperidine-1-carboxylate
PubChem CID53316825
Molecular FormulaC24H24N4O5
Molecular Weight448.48 g/mol
Exact Mass448.17
IUPAC Namemethyl 4-[2-[4-(5-cyano-7-methyl-1,3-benzoxazol-2-yl)anilino]-2-oxoethoxy]piperidine-1-carboxylate
SMILESCOC(=O)N1CCC(OCC(=O)Nc2ccc(-c3nc4cc(C#N)cc(C)c4o3)cc2)CC1
InChIInChI=1S/C24H24N4O5/c1-15-11-16(13-25)12-20-22(15)33-23(27-20)17-3-5-18(6-4-17)26-21(29)14-32-19-7-9-28(10-8-19)24(30)31-2/h3-6,11-12,19H,7-10,14H2,1-2H3,(H,26,29)
InChIKeyOAUJHYAQNKCZBN-UHFFFAOYSA-N
XLogP3.86
TPSA117.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.48
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 4-[2-[4-(5-cyano-7-methyl-1,3-benzoxazol-2-yl)anilino]-2-oxoethoxy]piperidine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

4-[2-[4-(5-cyano-7-methyl-1,3-benzoxazol-2-yl)anilino]-2-oxoethoxy]piperidine-1-carboxylic acid
CID 91493916
N-[4-(5-cyano-7-methyl-1,3-benzoxazol-2-yl)phenyl]-2-piperidin-4-yloxyacetamide
CID 150926418
tert-butyl 4-[2-[4-(5-cyano-7-formyl-1,3-benzoxazol-2-yl)anilino]prop-2-enoxy]piperidine-1-carboxylate
CID 118900194
2-[4-(4-chlorophenyl)piperazin-1-yl]-N-[4-(5-cyano-7-methyl-1,3-benzoxazol-2-yl)phenyl]acetamide
CID 53319415
N-[4-[5-cyano-7-(2-hydroxypent-3-yn-2-yl)-1,3-benzoxazol-2-yl]phenyl]-2-(2-methylphenoxy)acetamide
CID 46226909
N-[4-(5,7-dimethyl-1,3-benzoxazol-2-yl)phenyl]-2-(2-methylphenoxy)acetamide
CID 1361277
3-[4-(5-cyano-7-methyl-1,3-benzoxazol-2-yl)phenyl]prop-2-enoic acid
CID 69082014
tert-butyl (E)-3-[4-(5-cyano-7-methyl-1,3-benzoxazol-2-yl)phenyl]prop-2-enoate
CID 24738198
N-[4-(5-cyano-7-prop-1-en-2-yl-1,3-benzoxazol-2-yl)phenyl]-2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]acetamide
CID 67140524
N-(4-cyanophenyl)-2-(3-methoxypyrrolidin-1-yl)acetamide
CID 103533438
2-(2,5-dimethylphenoxy)-N-[4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]acetamide
CID 4062395
7-methyl-2-[5-(2-propan-2-yloxyethylamino)-2-pyridinyl]-1,3-benzoxazole-5-carbonitrile
CID 67140783

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[4-(5-cyano-7-methyl-1,3-benzoxazol-2-yl)anilino]-2-oxoethoxy]piperidine-1-carboxylate?
The IUPAC name of methyl 4-[2-[4-(5-cyano-7-methyl-1,3-benzoxazol-2-yl)anilino]-2-oxoethoxy]piperidine-1-carboxylate (CID 53316825) is methyl 4-[2-[4-(5-cyano-7-methyl-1,3-benzoxazol-2-yl)anilino]-2-oxoethoxy]piperidine-1-carboxylate.
What is the SMILES notation for methyl 4-[2-[4-(5-cyano-7-methyl-1,3-benzoxazol-2-yl)anilino]-2-oxoethoxy]piperidine-1-carboxylate?
The canonical SMILES for methyl 4-[2-[4-(5-cyano-7-methyl-1,3-benzoxazol-2-yl)anilino]-2-oxoethoxy]piperidine-1-carboxylate is COC(=O)N1CCC(OCC(=O)Nc2ccc(-c3nc4cc(C#N)cc(C)c4o3)cc2)CC1.
What is the InChIKey of methyl 4-[2-[4-(5-cyano-7-methyl-1,3-benzoxazol-2-yl)anilino]-2-oxoethoxy]piperidine-1-carboxylate?
The InChIKey is OAUJHYAQNKCZBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4O5/c1-15-11-16(13-25)12-20-22(15)33-23(27-20)17-3-5-18(6-4-17)26-21(29)14-32-19-7-9-28(10-8-19)24(30)31-2/h3-6,11-12,19H,7-10,14H2,1-2H3,(H,26,29).
What are the key properties of methyl 4-[2-[4-(5-cyano-7-methyl-1,3-benzoxazol-2-yl)anilino]-2-oxoethoxy]piperidine-1-carboxylate?
methyl 4-[2-[4-(5-cyano-7-methyl-1,3-benzoxazol-2-yl)anilino]-2-oxoethoxy]piperidine-1-carboxylate has a molecular weight of 448.48 g/mol, XLogP of 3.86, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-[4-(5-cyano-7-methyl-1,3-benzoxazol-2-yl)anilino]-2-oxoethoxy]piperidine-1-carboxylate is sourced from PubChem (CID 53316825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).