[2-oxo-2-(4-piperidin-1-ylanilino)ethyl] (Z)-3-(furan-2-yl)-2-(5-phenyltetrazol-1-yl)prop-2-enoate

C27H26N6O4 — CID 55310805

IUPAC[2-oxo-2-(4-piperidin-1-ylanilino)ethyl] (Z)-3-(furan-2-yl)-2-(5-phenyltetrazol-1-yl)prop-2-enoate
SMILESO=C(COC(=O)/C(=C/c1ccco1)n1nnnc1-c1ccccc1)Nc1ccc(N2CCCCC2)cc1
InChIInChI=1S/C27H26N6O4/c34-25(28-21-11-13-22(14-12-21)32-15-5-2-6-16-32)19-37-27(35)24(18-23-10-7-17-36-23)33-26(29-30-31-33)20-8-3-1-4-9-20/h1,3-4,7-14,17-18H,2,5-6,15-16,19H2,(H,28,34)/b24-18-
InChIKeyCYZLZCXISXDRRB-MOHJPFBDSA-N
MW498.54 g/mol
LogP4.10
Rot. Bonds8

About [2-oxo-2-(4-piperidin-1-ylanilino)ethyl] (Z)-3-(furan-2-yl)-2-(5-phenyltetrazol-1-yl)prop-2-enoate

[2-oxo-2-(4-piperidin-1-ylanilino)ethyl] (Z)-3-(furan-2-yl)-2-(5-phenyltetrazol-1-yl)prop-2-enoate (PubChem CID 55310805) has the molecular formula C27H26N6O4 and a molecular weight of 498.54 g/mol. Its IUPAC name is [2-oxo-2-(4-piperidin-1-ylanilino)ethyl] (Z)-3-(furan-2-yl)-2-(5-phenyltetrazol-1-yl)prop-2-enoate.

Molecular Properties

Compound Name[2-oxo-2-(4-piperidin-1-ylanilino)ethyl] (Z)-3-(furan-2-yl)-2-(5-phenyltetrazol-1-yl)prop-2-enoate
PubChem CID55310805
Molecular FormulaC27H26N6O4
Molecular Weight498.54 g/mol
Exact Mass498.20
IUPAC Name[2-oxo-2-(4-piperidin-1-ylanilino)ethyl] (Z)-3-(furan-2-yl)-2-(5-phenyltetrazol-1-yl)prop-2-enoate
SMILESO=C(COC(=O)/C(=C/c1ccco1)n1nnnc1-c1ccccc1)Nc1ccc(N2CCCCC2)cc1
InChIInChI=1S/C27H26N6O4/c34-25(28-21-11-13-22(14-12-21)32-15-5-2-6-16-32)19-37-27(35)24(18-23-10-7-17-36-23)33-26(29-30-31-33)20-8-3-1-4-9-20/h1,3-4,7-14,17-18H,2,5-6,15-16,19H2,(H,28,34)/b24-18-
InChIKeyCYZLZCXISXDRRB-MOHJPFBDSA-N
XLogP4.10
TPSA115.38 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.54
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-3-(furan-2-yl)-2-(5-phenyltetrazol-1-yl)-N-(4-piperidin-1-ylphenyl)prop-2-enamide
CID 18280518
[2-[benzyl(propan-2-yl)amino]-2-oxoethyl] (Z)-3-(furan-2-yl)-2-(5-phenyltetrazol-1-yl)prop-2-enoate
CID 41215201
[2-oxo-2-[3-(trifluoromethyl)phenyl]ethyl] (Z)-3-(furan-2-yl)-2-(5-phenyltetrazol-1-yl)prop-2-enoate
CID 41215853
(4-phenylphenyl) (Z)-3-(furan-2-yl)-2-(5-phenyltetrazol-1-yl)prop-2-enoate
CID 18279113
(3-chlorophenyl)methyl (Z)-3-(furan-2-yl)-2-(5-phenyltetrazol-1-yl)prop-2-enoate
CID 7769583
(Z)-3-(furan-2-yl)-2-(5-phenyltetrazol-1-yl)prop-2-enoate
CID 7363985
(Z)-N-(3,5-dimethoxyphenyl)-3-(furan-2-yl)-2-(5-phenyltetrazol-1-yl)prop-2-enamide
CID 18227034
imidazo[1,2-a]pyridin-2-ylmethyl (Z)-3-(furan-2-yl)-2-(5-phenyltetrazol-1-yl)prop-2-enoate
CID 7250549
(Z)-3-(furan-2-yl)-N-(2-methoxyphenyl)-2-(5-phenyltetrazol-1-yl)prop-2-enamide
CID 24661286
(Z)-N-(4-chloro-3-fluorophenyl)-3-(furan-2-yl)-2-(5-phenyltetrazol-1-yl)prop-2-enamide
CID 55796584
methyl 2-chloro-5-[[(Z)-3-(furan-2-yl)-2-(5-phenyltetrazol-1-yl)prop-2-enoyl]amino]benzoate
CID 34164149
[2-oxo-2-(4-piperidin-1-ylanilino)ethyl] 5-methyl-2-phenyltriazole-4-carboxylate
CID 7835801

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(4-piperidin-1-ylanilino)ethyl] (Z)-3-(furan-2-yl)-2-(5-phenyltetrazol-1-yl)prop-2-enoate?
The IUPAC name of [2-oxo-2-(4-piperidin-1-ylanilino)ethyl] (Z)-3-(furan-2-yl)-2-(5-phenyltetrazol-1-yl)prop-2-enoate (CID 55310805) is [2-oxo-2-(4-piperidin-1-ylanilino)ethyl] (Z)-3-(furan-2-yl)-2-(5-phenyltetrazol-1-yl)prop-2-enoate.
What is the SMILES notation for [2-oxo-2-(4-piperidin-1-ylanilino)ethyl] (Z)-3-(furan-2-yl)-2-(5-phenyltetrazol-1-yl)prop-2-enoate?
The canonical SMILES for [2-oxo-2-(4-piperidin-1-ylanilino)ethyl] (Z)-3-(furan-2-yl)-2-(5-phenyltetrazol-1-yl)prop-2-enoate is O=C(COC(=O)/C(=C/c1ccco1)n1nnnc1-c1ccccc1)Nc1ccc(N2CCCCC2)cc1.
What is the InChIKey of [2-oxo-2-(4-piperidin-1-ylanilino)ethyl] (Z)-3-(furan-2-yl)-2-(5-phenyltetrazol-1-yl)prop-2-enoate?
The InChIKey is CYZLZCXISXDRRB-MOHJPFBDSA-N. The full InChI is InChI=1S/C27H26N6O4/c34-25(28-21-11-13-22(14-12-21)32-15-5-2-6-16-32)19-37-27(35)24(18-23-10-7-17-36-23)33-26(29-30-31-33)20-8-3-1-4-9-20/h1,3-4,7-14,17-18H,2,5-6,15-16,19H2,(H,28,34)/b24-18-.
What are the key properties of [2-oxo-2-(4-piperidin-1-ylanilino)ethyl] (Z)-3-(furan-2-yl)-2-(5-phenyltetrazol-1-yl)prop-2-enoate?
[2-oxo-2-(4-piperidin-1-ylanilino)ethyl] (Z)-3-(furan-2-yl)-2-(5-phenyltetrazol-1-yl)prop-2-enoate has a molecular weight of 498.54 g/mol, XLogP of 4.10, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(4-piperidin-1-ylanilino)ethyl] (Z)-3-(furan-2-yl)-2-(5-phenyltetrazol-1-yl)prop-2-enoate is sourced from PubChem (CID 55310805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).