N-[3-[2-(1-benzylpiperidin-4-yl)ethyl]-1,2-benzoxazol-6-yl]benzamide;(Z)-but-2-enedioic acid

C32H33N3O6 — CID 6448712

IUPACN-[3-[2-(1-benzylpiperidin-4-yl)ethyl]-1,2-benzoxazol-6-yl]benzamide;(Z)-but-2-enedioic acid
SMILESO=C(Nc1ccc2c(CCC3CCN(Cc4ccccc4)CC3)noc2c1)c1ccccc1.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C28H29N3O2.C4H4O4/c32-28(23-9-5-2-6-10-23)29-24-12-13-25-26(30-33-27(25)19-24)14-11-21-15-17-31(18-16-21)20-22-7-3-1-4-8-22;5-3(6)1-2-4(7)8/h1-10,12-13,19,21H,11,14-18,20H2,(H,29,32);1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyAMMRIUKESPEPJU-BTJKTKAUSA-N
MW555.63 g/mol
LogP5.64
Rot. Bonds9

About N-[3-[2-(1-benzylpiperidin-4-yl)ethyl]-1,2-benzoxazol-6-yl]benzamide;(Z)-but-2-enedioic acid

N-[3-[2-(1-benzylpiperidin-4-yl)ethyl]-1,2-benzoxazol-6-yl]benzamide;(Z)-but-2-enedioic acid (PubChem CID 6448712) has the molecular formula C32H33N3O6 and a molecular weight of 555.63 g/mol. Its IUPAC name is N-[3-[2-(1-benzylpiperidin-4-yl)ethyl]-1,2-benzoxazol-6-yl]benzamide;(Z)-but-2-enedioic acid.

Molecular Properties

Compound NameN-[3-[2-(1-benzylpiperidin-4-yl)ethyl]-1,2-benzoxazol-6-yl]benzamide;(Z)-but-2-enedioic acid
PubChem CID6448712
Molecular FormulaC32H33N3O6
Molecular Weight555.63 g/mol
Exact Mass555.24
IUPAC NameN-[3-[2-(1-benzylpiperidin-4-yl)ethyl]-1,2-benzoxazol-6-yl]benzamide;(Z)-but-2-enedioic acid
SMILESO=C(Nc1ccc2c(CCC3CCN(Cc4ccccc4)CC3)noc2c1)c1ccccc1.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C28H29N3O2.C4H4O4/c32-28(23-9-5-2-6-10-23)29-24-12-13-25-26(30-33-27(25)19-24)14-11-21-15-17-31(18-16-21)20-22-7-3-1-4-8-22;5-3(6)1-2-4(7)8/h1-10,12-13,19,21H,11,14-18,20H2,(H,29,32);1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyAMMRIUKESPEPJU-BTJKTKAUSA-N
XLogP5.64
TPSA132.97 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.63
LogP ≤ 55.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-[2-(1-benzylpiperidin-4-yl)ethyl]-1,2-benzoxazol-6-yl]benzamide;(Z)-but-2-enedioic acid?
The IUPAC name of N-[3-[2-(1-benzylpiperidin-4-yl)ethyl]-1,2-benzoxazol-6-yl]benzamide;(Z)-but-2-enedioic acid (CID 6448712) is N-[3-[2-(1-benzylpiperidin-4-yl)ethyl]-1,2-benzoxazol-6-yl]benzamide;(Z)-but-2-enedioic acid.
What is the SMILES notation for N-[3-[2-(1-benzylpiperidin-4-yl)ethyl]-1,2-benzoxazol-6-yl]benzamide;(Z)-but-2-enedioic acid?
The canonical SMILES for N-[3-[2-(1-benzylpiperidin-4-yl)ethyl]-1,2-benzoxazol-6-yl]benzamide;(Z)-but-2-enedioic acid is O=C(Nc1ccc2c(CCC3CCN(Cc4ccccc4)CC3)noc2c1)c1ccccc1.O=C(O)/C=C\C(=O)O.
What is the InChIKey of N-[3-[2-(1-benzylpiperidin-4-yl)ethyl]-1,2-benzoxazol-6-yl]benzamide;(Z)-but-2-enedioic acid?
The InChIKey is AMMRIUKESPEPJU-BTJKTKAUSA-N. The full InChI is InChI=1S/C28H29N3O2.C4H4O4/c32-28(23-9-5-2-6-10-23)29-24-12-13-25-26(30-33-27(25)19-24)14-11-21-15-17-31(18-16-21)20-22-7-3-1-4-8-22;5-3(6)1-2-4(7)8/h1-10,12-13,19,21H,11,14-18,20H2,(H,29,32);1-2H,(H,5,6)(H,7,8)/b;2-1-.
What are the key properties of N-[3-[2-(1-benzylpiperidin-4-yl)ethyl]-1,2-benzoxazol-6-yl]benzamide;(Z)-but-2-enedioic acid?
N-[3-[2-(1-benzylpiperidin-4-yl)ethyl]-1,2-benzoxazol-6-yl]benzamide;(Z)-but-2-enedioic acid has a molecular weight of 555.63 g/mol, XLogP of 5.64, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-(1-benzylpiperidin-4-yl)ethyl]-1,2-benzoxazol-6-yl]benzamide;(Z)-but-2-enedioic acid is sourced from PubChem (CID 6448712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).