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

C28H32N4O5 — CID 24738524

IUPAC2-methylbutan-2-yl 4-[2-[4-(5-cyano-7-methyl-1,3-benzoxazol-2-yl)anilino]-2-oxoethoxy]piperidine-1-carboxylate
SMILESCCC(C)(C)OC(=O)N1CCC(OCC(=O)Nc2ccc(-c3nc4cc(C#N)cc(C)c4o3)cc2)CC1
InChIInChI=1S/C28H32N4O5/c1-5-28(3,4)37-27(34)32-12-10-22(11-13-32)35-17-24(33)30-21-8-6-20(7-9-21)26-31-23-15-19(16-29)14-18(2)25(23)36-26/h6-9,14-15,22H,5,10-13,17H2,1-4H3,(H,30,33)
InChIKeyITJQDXRGCBBBML-UHFFFAOYSA-N
MW504.59 g/mol
LogP5.42
Rot. Bonds7

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

2-methylbutan-2-yl 4-[2-[4-(5-cyano-7-methyl-1,3-benzoxazol-2-yl)anilino]-2-oxoethoxy]piperidine-1-carboxylate (PubChem CID 24738524) has the molecular formula C28H32N4O5 and a molecular weight of 504.59 g/mol. Its IUPAC name is 2-methylbutan-2-yl 4-[2-[4-(5-cyano-7-methyl-1,3-benzoxazol-2-yl)anilino]-2-oxoethoxy]piperidine-1-carboxylate.

Molecular Properties

Compound Name2-methylbutan-2-yl 4-[2-[4-(5-cyano-7-methyl-1,3-benzoxazol-2-yl)anilino]-2-oxoethoxy]piperidine-1-carboxylate
PubChem CID24738524
Molecular FormulaC28H32N4O5
Molecular Weight504.59 g/mol
Exact Mass504.24
IUPAC Name2-methylbutan-2-yl 4-[2-[4-(5-cyano-7-methyl-1,3-benzoxazol-2-yl)anilino]-2-oxoethoxy]piperidine-1-carboxylate
SMILESCCC(C)(C)OC(=O)N1CCC(OCC(=O)Nc2ccc(-c3nc4cc(C#N)cc(C)c4o3)cc2)CC1
InChIInChI=1S/C28H32N4O5/c1-5-28(3,4)37-27(34)32-12-10-22(11-13-32)35-17-24(33)30-21-8-6-20(7-9-21)26-31-23-15-19(16-29)14-18(2)25(23)36-26/h6-9,14-15,22H,5,10-13,17H2,1-4H3,(H,30,33)
InChIKeyITJQDXRGCBBBML-UHFFFAOYSA-N
XLogP5.42
TPSA117.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.59
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-methylbutan-2-yl 4-[2-[4-(5-cyano-7-methyl-1,3-benzoxazol-2-yl)anilino]-2-oxoethoxy]piperidine-1-carboxylate?
The IUPAC name of 2-methylbutan-2-yl 4-[2-[4-(5-cyano-7-methyl-1,3-benzoxazol-2-yl)anilino]-2-oxoethoxy]piperidine-1-carboxylate (CID 24738524) is 2-methylbutan-2-yl 4-[2-[4-(5-cyano-7-methyl-1,3-benzoxazol-2-yl)anilino]-2-oxoethoxy]piperidine-1-carboxylate.
What is the SMILES notation for 2-methylbutan-2-yl 4-[2-[4-(5-cyano-7-methyl-1,3-benzoxazol-2-yl)anilino]-2-oxoethoxy]piperidine-1-carboxylate?
The canonical SMILES for 2-methylbutan-2-yl 4-[2-[4-(5-cyano-7-methyl-1,3-benzoxazol-2-yl)anilino]-2-oxoethoxy]piperidine-1-carboxylate is CCC(C)(C)OC(=O)N1CCC(OCC(=O)Nc2ccc(-c3nc4cc(C#N)cc(C)c4o3)cc2)CC1.
What is the InChIKey of 2-methylbutan-2-yl 4-[2-[4-(5-cyano-7-methyl-1,3-benzoxazol-2-yl)anilino]-2-oxoethoxy]piperidine-1-carboxylate?
The InChIKey is ITJQDXRGCBBBML-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N4O5/c1-5-28(3,4)37-27(34)32-12-10-22(11-13-32)35-17-24(33)30-21-8-6-20(7-9-21)26-31-23-15-19(16-29)14-18(2)25(23)36-26/h6-9,14-15,22H,5,10-13,17H2,1-4H3,(H,30,33).
What are the key properties of 2-methylbutan-2-yl 4-[2-[4-(5-cyano-7-methyl-1,3-benzoxazol-2-yl)anilino]-2-oxoethoxy]piperidine-1-carboxylate?
2-methylbutan-2-yl 4-[2-[4-(5-cyano-7-methyl-1,3-benzoxazol-2-yl)anilino]-2-oxoethoxy]piperidine-1-carboxylate has a molecular weight of 504.59 g/mol, XLogP of 5.42, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylbutan-2-yl 4-[2-[4-(5-cyano-7-methyl-1,3-benzoxazol-2-yl)anilino]-2-oxoethoxy]piperidine-1-carboxylate is sourced from PubChem (CID 24738524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).