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

C27H30N4O5 — CID 24738038

IUPACtert-butyl 4-[2-[4-(5-cyano-7-methyl-1,3-benzoxazol-2-yl)anilino]-2-oxoethoxy]piperidine-1-carboxylate
SMILESCc1cc(C#N)cc2nc(-c3ccc(NC(=O)COC4CCN(C(=O)OC(C)(C)C)CC4)cc3)oc12
InChIInChI=1S/C27H30N4O5/c1-17-13-18(15-28)14-22-24(17)35-25(30-22)19-5-7-20(8-6-19)29-23(32)16-34-21-9-11-31(12-10-21)26(33)36-27(2,3)4/h5-8,13-14,21H,9-12,16H2,1-4H3,(H,29,32)
InChIKeyHQRMXEXHPLDOAQ-UHFFFAOYSA-N
MW490.56 g/mol
LogP5.03
Rot. Bonds5

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

tert-butyl 4-[2-[4-(5-cyano-7-methyl-1,3-benzoxazol-2-yl)anilino]-2-oxoethoxy]piperidine-1-carboxylate (PubChem CID 24738038) has the molecular formula C27H30N4O5 and a molecular weight of 490.56 g/mol. Its IUPAC name is tert-butyl 4-[2-[4-(5-cyano-7-methyl-1,3-benzoxazol-2-yl)anilino]-2-oxoethoxy]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-[4-(5-cyano-7-methyl-1,3-benzoxazol-2-yl)anilino]-2-oxoethoxy]piperidine-1-carboxylate
PubChem CID24738038
Molecular FormulaC27H30N4O5
Molecular Weight490.56 g/mol
Exact Mass490.22
IUPAC Nametert-butyl 4-[2-[4-(5-cyano-7-methyl-1,3-benzoxazol-2-yl)anilino]-2-oxoethoxy]piperidine-1-carboxylate
SMILESCc1cc(C#N)cc2nc(-c3ccc(NC(=O)COC4CCN(C(=O)OC(C)(C)C)CC4)cc3)oc12
InChIInChI=1S/C27H30N4O5/c1-17-13-18(15-28)14-22-24(17)35-25(30-22)19-5-7-20(8-6-19)29-23(32)16-34-21-9-11-31(12-10-21)26(33)36-27(2,3)4/h5-8,13-14,21H,9-12,16H2,1-4H3,(H,29,32)
InChIKeyHQRMXEXHPLDOAQ-UHFFFAOYSA-N
XLogP5.03
TPSA117.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.56
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[4-(5-cyano-7-methyl-1,3-benzoxazol-2-yl)anilino]-2-oxoethoxy]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-[4-(5-cyano-7-methyl-1,3-benzoxazol-2-yl)anilino]-2-oxoethoxy]piperidine-1-carboxylate (CID 24738038) is tert-butyl 4-[2-[4-(5-cyano-7-methyl-1,3-benzoxazol-2-yl)anilino]-2-oxoethoxy]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-[4-(5-cyano-7-methyl-1,3-benzoxazol-2-yl)anilino]-2-oxoethoxy]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-[4-(5-cyano-7-methyl-1,3-benzoxazol-2-yl)anilino]-2-oxoethoxy]piperidine-1-carboxylate is Cc1cc(C#N)cc2nc(-c3ccc(NC(=O)COC4CCN(C(=O)OC(C)(C)C)CC4)cc3)oc12.
What is the InChIKey of tert-butyl 4-[2-[4-(5-cyano-7-methyl-1,3-benzoxazol-2-yl)anilino]-2-oxoethoxy]piperidine-1-carboxylate?
The InChIKey is HQRMXEXHPLDOAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N4O5/c1-17-13-18(15-28)14-22-24(17)35-25(30-22)19-5-7-20(8-6-19)29-23(32)16-34-21-9-11-31(12-10-21)26(33)36-27(2,3)4/h5-8,13-14,21H,9-12,16H2,1-4H3,(H,29,32).
What are the key properties of tert-butyl 4-[2-[4-(5-cyano-7-methyl-1,3-benzoxazol-2-yl)anilino]-2-oxoethoxy]piperidine-1-carboxylate?
tert-butyl 4-[2-[4-(5-cyano-7-methyl-1,3-benzoxazol-2-yl)anilino]-2-oxoethoxy]piperidine-1-carboxylate has a molecular weight of 490.56 g/mol, XLogP of 5.03, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[4-(5-cyano-7-methyl-1,3-benzoxazol-2-yl)anilino]-2-oxoethoxy]piperidine-1-carboxylate is sourced from PubChem (CID 24738038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).