[(E)-5-[N-ethyl-4-[5-[2-(methylideneamino)-3-oxopropyl]-1,2,4-oxadiazol-3-yl]anilino]-5-[2-(1-methoxyethyl)-3-pyridinyl]-2,2,4-trimethylpent-4-enyl] acetate

C32H41N5O5 — CID 168983798

IUPAC[(E)-5-[N-ethyl-4-[5-[2-(methylideneamino)-3-oxopropyl]-1,2,4-oxadiazol-3-yl]anilino]-5-[2-(1-methoxyethyl)-3-pyridinyl]-2,2,4-trimethylpent-4-enyl] acetate
SMILESC=NC(C=O)Cc1nc(-c2ccc(N(CC)/C(=C(\C)CC(C)(C)COC(C)=O)c3cccnc3C(C)OC)cc2)no1
InChIInChI=1S/C32H41N5O5/c1-9-37(26-14-12-24(13-15-26)31-35-28(42-36-31)17-25(19-38)33-7)30(21(2)18-32(5,6)20-41-23(4)39)27-11-10-16-34-29(27)22(3)40-8/h10-16,19,22,25H,7,9,17-18,20H2,1-6,8H3/b30-21+
InChIKeyHSUUZPUXLNOKCV-MWAVMZGNSA-N
MW575.71 g/mol
LogP5.89
Rot. Bonds15

About [(E)-5-[N-ethyl-4-[5-[2-(methylideneamino)-3-oxopropyl]-1,2,4-oxadiazol-3-yl]anilino]-5-[2-(1-methoxyethyl)-3-pyridinyl]-2,2,4-trimethylpent-4-enyl] acetate

[(E)-5-[N-ethyl-4-[5-[2-(methylideneamino)-3-oxopropyl]-1,2,4-oxadiazol-3-yl]anilino]-5-[2-(1-methoxyethyl)-3-pyridinyl]-2,2,4-trimethylpent-4-enyl] acetate (PubChem CID 168983798) has the molecular formula C32H41N5O5 and a molecular weight of 575.71 g/mol. Its IUPAC name is [(E)-5-[N-ethyl-4-[5-[2-(methylideneamino)-3-oxopropyl]-1,2,4-oxadiazol-3-yl]anilino]-5-[2-(1-methoxyethyl)-3-pyridinyl]-2,2,4-trimethylpent-4-enyl] acetate.

Molecular Properties

Compound Name[(E)-5-[N-ethyl-4-[5-[2-(methylideneamino)-3-oxopropyl]-1,2,4-oxadiazol-3-yl]anilino]-5-[2-(1-methoxyethyl)-3-pyridinyl]-2,2,4-trimethylpent-4-enyl] acetate
PubChem CID168983798
Molecular FormulaC32H41N5O5
Molecular Weight575.71 g/mol
Exact Mass575.31
IUPAC Name[(E)-5-[N-ethyl-4-[5-[2-(methylideneamino)-3-oxopropyl]-1,2,4-oxadiazol-3-yl]anilino]-5-[2-(1-methoxyethyl)-3-pyridinyl]-2,2,4-trimethylpent-4-enyl] acetate
SMILESC=NC(C=O)Cc1nc(-c2ccc(N(CC)/C(=C(\C)CC(C)(C)COC(C)=O)c3cccnc3C(C)OC)cc2)no1
InChIInChI=1S/C32H41N5O5/c1-9-37(26-14-12-24(13-15-26)31-35-28(42-36-31)17-25(19-38)33-7)30(21(2)18-32(5,6)20-41-23(4)39)27-11-10-16-34-29(27)22(3)40-8/h10-16,19,22,25H,7,9,17-18,20H2,1-6,8H3/b30-21+
InChIKeyHSUUZPUXLNOKCV-MWAVMZGNSA-N
XLogP5.89
TPSA120.01 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.71
LogP ≤ 55.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze [(E)-5-[N-ethyl-4-[5-[2-(methylideneamino)-3-oxopropyl]-1,2,4-oxadiazol-3-yl]anilino]-5-[2-(1-methoxyethyl)-3-pyridinyl]-2,2,4-trimethylpent-4-enyl] acetate with MolForge

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Related Compounds

3-[3-[1-ethyl-3-(3-hydroxy-2,2-dimethylpropyl)-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-5-yl]-1,2,4-oxadiazol-5-yl]-2-(fluoroamino)propanal
CID 166145356
2-[4-(5-methyl-1,2,4-oxadiazol-3-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]ethyl acetate
CID 18188162
[3-[4-(1-methoxyethyl)phenyl]-1,2,4-oxadiazol-5-yl]methanamine
CID 117338078
(3-phenyl-1,2,4-oxadiazol-5-yl)methyl 2-ethylsulfonylbenzoate
CID 8857809
4-methoxy-N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-propan-2-ylbenzamide
CID 2997308
[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-methylsulfanylpyridine-3-carboxylate
CID 16529596
[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl pyridine-2-carboxylate
CID 40734371
[2-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl-propan-2-ylcarbamoyl]phenyl] acetate
CID 2994652
1-O-methyl 2-O-[[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methyl] benzene-1,2-dicarboxylate
CID 56504594
2-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]pyridine-3-carboxylate
CID 8003334
2-amino-3-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]propanoic acid
CID 43385560
[3-[2-[2-(1-methoxyethyl)-3-pyridinyl]-1-[2-(oxan-4-yloxy)ethyl]-5-(1,3-thiazol-4-yl)indol-3-yl]-2,2-dimethylpropyl] acetate
CID 176980084

Frequently Asked Questions

What is the IUPAC name of [(E)-5-[N-ethyl-4-[5-[2-(methylideneamino)-3-oxopropyl]-1,2,4-oxadiazol-3-yl]anilino]-5-[2-(1-methoxyethyl)-3-pyridinyl]-2,2,4-trimethylpent-4-enyl] acetate?
The IUPAC name of [(E)-5-[N-ethyl-4-[5-[2-(methylideneamino)-3-oxopropyl]-1,2,4-oxadiazol-3-yl]anilino]-5-[2-(1-methoxyethyl)-3-pyridinyl]-2,2,4-trimethylpent-4-enyl] acetate (CID 168983798) is [(E)-5-[N-ethyl-4-[5-[2-(methylideneamino)-3-oxopropyl]-1,2,4-oxadiazol-3-yl]anilino]-5-[2-(1-methoxyethyl)-3-pyridinyl]-2,2,4-trimethylpent-4-enyl] acetate.
What is the SMILES notation for [(E)-5-[N-ethyl-4-[5-[2-(methylideneamino)-3-oxopropyl]-1,2,4-oxadiazol-3-yl]anilino]-5-[2-(1-methoxyethyl)-3-pyridinyl]-2,2,4-trimethylpent-4-enyl] acetate?
The canonical SMILES for [(E)-5-[N-ethyl-4-[5-[2-(methylideneamino)-3-oxopropyl]-1,2,4-oxadiazol-3-yl]anilino]-5-[2-(1-methoxyethyl)-3-pyridinyl]-2,2,4-trimethylpent-4-enyl] acetate is C=NC(C=O)Cc1nc(-c2ccc(N(CC)/C(=C(\C)CC(C)(C)COC(C)=O)c3cccnc3C(C)OC)cc2)no1.
What is the InChIKey of [(E)-5-[N-ethyl-4-[5-[2-(methylideneamino)-3-oxopropyl]-1,2,4-oxadiazol-3-yl]anilino]-5-[2-(1-methoxyethyl)-3-pyridinyl]-2,2,4-trimethylpent-4-enyl] acetate?
The InChIKey is HSUUZPUXLNOKCV-MWAVMZGNSA-N. The full InChI is InChI=1S/C32H41N5O5/c1-9-37(26-14-12-24(13-15-26)31-35-28(42-36-31)17-25(19-38)33-7)30(21(2)18-32(5,6)20-41-23(4)39)27-11-10-16-34-29(27)22(3)40-8/h10-16,19,22,25H,7,9,17-18,20H2,1-6,8H3/b30-21+.
What are the key properties of [(E)-5-[N-ethyl-4-[5-[2-(methylideneamino)-3-oxopropyl]-1,2,4-oxadiazol-3-yl]anilino]-5-[2-(1-methoxyethyl)-3-pyridinyl]-2,2,4-trimethylpent-4-enyl] acetate?
[(E)-5-[N-ethyl-4-[5-[2-(methylideneamino)-3-oxopropyl]-1,2,4-oxadiazol-3-yl]anilino]-5-[2-(1-methoxyethyl)-3-pyridinyl]-2,2,4-trimethylpent-4-enyl] acetate has a molecular weight of 575.71 g/mol, XLogP of 5.89, 15 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-5-[N-ethyl-4-[5-[2-(methylideneamino)-3-oxopropyl]-1,2,4-oxadiazol-3-yl]anilino]-5-[2-(1-methoxyethyl)-3-pyridinyl]-2,2,4-trimethylpent-4-enyl] acetate is sourced from PubChem (CID 168983798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).