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

C27H31N3O6 — CID 18377479

IUPACN-[3-[2-(1-benzylpiperidin-4-yl)ethyl]-1,2-benzoxazol-6-yl]acetamide;(E)-but-2-enedioic acid
SMILESCC(=O)Nc1ccc2c(CCC3CCN(Cc4ccccc4)CC3)noc2c1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C23H27N3O2.C4H4O4/c1-17(27)24-20-8-9-21-22(25-28-23(21)15-20)10-7-18-11-13-26(14-12-18)16-19-5-3-2-4-6-19;5-3(6)1-2-4(7)8/h2-6,8-9,15,18H,7,10-14,16H2,1H3,(H,24,27);1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyHETGWKIEULGQGV-WLHGVMLRSA-N
MW493.56 g/mol
LogP4.34
Rot. Bonds8

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

N-[3-[2-(1-benzylpiperidin-4-yl)ethyl]-1,2-benzoxazol-6-yl]acetamide;(E)-but-2-enedioic acid (PubChem CID 18377479) has the molecular formula C27H31N3O6 and a molecular weight of 493.56 g/mol. Its IUPAC name is N-[3-[2-(1-benzylpiperidin-4-yl)ethyl]-1,2-benzoxazol-6-yl]acetamide;(E)-but-2-enedioic acid.

Molecular Properties

Compound NameN-[3-[2-(1-benzylpiperidin-4-yl)ethyl]-1,2-benzoxazol-6-yl]acetamide;(E)-but-2-enedioic acid
PubChem CID18377479
Molecular FormulaC27H31N3O6
Molecular Weight493.56 g/mol
Exact Mass493.22
IUPAC NameN-[3-[2-(1-benzylpiperidin-4-yl)ethyl]-1,2-benzoxazol-6-yl]acetamide;(E)-but-2-enedioic acid
SMILESCC(=O)Nc1ccc2c(CCC3CCN(Cc4ccccc4)CC3)noc2c1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C23H27N3O2.C4H4O4/c1-17(27)24-20-8-9-21-22(25-28-23(21)15-20)10-7-18-11-13-26(14-12-18)16-19-5-3-2-4-6-19;5-3(6)1-2-4(7)8/h2-6,8-9,15,18H,7,10-14,16H2,1H3,(H,24,27);1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyHETGWKIEULGQGV-WLHGVMLRSA-N
XLogP4.34
TPSA132.97 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.56
LogP ≤ 54.34
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]acetamide;(E)-but-2-enedioic acid?
The IUPAC name of N-[3-[2-(1-benzylpiperidin-4-yl)ethyl]-1,2-benzoxazol-6-yl]acetamide;(E)-but-2-enedioic acid (CID 18377479) is N-[3-[2-(1-benzylpiperidin-4-yl)ethyl]-1,2-benzoxazol-6-yl]acetamide;(E)-but-2-enedioic acid.
What is the SMILES notation for N-[3-[2-(1-benzylpiperidin-4-yl)ethyl]-1,2-benzoxazol-6-yl]acetamide;(E)-but-2-enedioic acid?
The canonical SMILES for N-[3-[2-(1-benzylpiperidin-4-yl)ethyl]-1,2-benzoxazol-6-yl]acetamide;(E)-but-2-enedioic acid is CC(=O)Nc1ccc2c(CCC3CCN(Cc4ccccc4)CC3)noc2c1.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]acetamide;(E)-but-2-enedioic acid?
The InChIKey is HETGWKIEULGQGV-WLHGVMLRSA-N. The full InChI is InChI=1S/C23H27N3O2.C4H4O4/c1-17(27)24-20-8-9-21-22(25-28-23(21)15-20)10-7-18-11-13-26(14-12-18)16-19-5-3-2-4-6-19;5-3(6)1-2-4(7)8/h2-6,8-9,15,18H,7,10-14,16H2,1H3,(H,24,27);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]acetamide;(E)-but-2-enedioic acid?
N-[3-[2-(1-benzylpiperidin-4-yl)ethyl]-1,2-benzoxazol-6-yl]acetamide;(E)-but-2-enedioic acid has a molecular weight of 493.56 g/mol, XLogP of 4.34, 8 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]acetamide;(E)-but-2-enedioic acid is sourced from PubChem (CID 18377479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).