[(1S)-1-[4-[(1E,3Z)-5-ethoxy-2,4-dimethyl-5-oxopenta-1,3-dienyl]-1,3-thiazol-2-yl]-2-(4-phenylmethoxyphenyl)ethyl]-[(1-methylpiperidin-4-yl)methyl]-oxoazanium

C34H42N3O4S+ — CID 145469002

IUPAC[(1S)-1-[4-[(1E,3Z)-5-ethoxy-2,4-dimethyl-5-oxopenta-1,3-dienyl]-1,3-thiazol-2-yl]-2-(4-phenylmethoxyphenyl)ethyl]-[(1-methylpiperidin-4-yl)methyl]-oxoazanium
SMILESCCOC(=O)/C(C)=C\C(C)=C\c1csc([C@H](Cc2ccc(OCc3ccccc3)cc2)[N+](=O)CC2CCN(C)CC2)n1
InChIInChI=1S/C34H42N3O4S/c1-5-40-34(38)26(3)19-25(2)20-30-24-42-33(35-30)32(37(39)22-28-15-17-36(4)18-16-28)21-27-11-13-31(14-12-27)41-23-29-9-7-6-8-10-29/h6-14,19-20,24,28,32H,5,15-18,21-23H2,1-4H3/q+1/b25-20+,26-19-/t32-/m0/s1
InChIKeyFIOSKBQTBVUZEE-AOWJPKAVSA-N
MW588.79 g/mol
LogP7.04
Rot. Bonds13

About [(1S)-1-[4-[(1E,3Z)-5-ethoxy-2,4-dimethyl-5-oxopenta-1,3-dienyl]-1,3-thiazol-2-yl]-2-(4-phenylmethoxyphenyl)ethyl]-[(1-methylpiperidin-4-yl)methyl]-oxoazanium

[(1S)-1-[4-[(1E,3Z)-5-ethoxy-2,4-dimethyl-5-oxopenta-1,3-dienyl]-1,3-thiazol-2-yl]-2-(4-phenylmethoxyphenyl)ethyl]-[(1-methylpiperidin-4-yl)methyl]-oxoazanium (PubChem CID 145469002) has the molecular formula C34H42N3O4S+ and a molecular weight of 588.79 g/mol. Its IUPAC name is [(1S)-1-[4-[(1E,3Z)-5-ethoxy-2,4-dimethyl-5-oxopenta-1,3-dienyl]-1,3-thiazol-2-yl]-2-(4-phenylmethoxyphenyl)ethyl]-[(1-methylpiperidin-4-yl)methyl]-oxoazanium.

Molecular Properties

Compound Name[(1S)-1-[4-[(1E,3Z)-5-ethoxy-2,4-dimethyl-5-oxopenta-1,3-dienyl]-1,3-thiazol-2-yl]-2-(4-phenylmethoxyphenyl)ethyl]-[(1-methylpiperidin-4-yl)methyl]-oxoazanium
PubChem CID145469002
Molecular FormulaC34H42N3O4S+
Molecular Weight588.79 g/mol
Exact Mass588.29
IUPAC Name[(1S)-1-[4-[(1E,3Z)-5-ethoxy-2,4-dimethyl-5-oxopenta-1,3-dienyl]-1,3-thiazol-2-yl]-2-(4-phenylmethoxyphenyl)ethyl]-[(1-methylpiperidin-4-yl)methyl]-oxoazanium
SMILESCCOC(=O)/C(C)=C\C(C)=C\c1csc([C@H](Cc2ccc(OCc3ccccc3)cc2)[N+](=O)CC2CCN(C)CC2)n1
InChIInChI=1S/C34H42N3O4S/c1-5-40-34(38)26(3)19-25(2)20-30-24-42-33(35-30)32(37(39)22-28-15-17-36(4)18-16-28)21-27-11-13-31(14-12-27)41-23-29-9-7-6-8-10-29/h6-14,19-20,24,28,32H,5,15-18,21-23H2,1-4H3/q+1/b25-20+,26-19-/t32-/m0/s1
InChIKeyFIOSKBQTBVUZEE-AOWJPKAVSA-N
XLogP7.04
TPSA71.74 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.79
LogP ≤ 57.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

ethyl (2Z,4E)-5-[2-[(1S)-1-[[(1S)-1-[4-[(1E,3Z)-5-ethoxy-2,4-dimethyl-5-oxopenta-1,3-dienyl]-1,3-thiazol-2-yl]-2-(4-phenylmethoxyphenyl)ethyl]carbamoylamino]-2-(4-phenylmethoxyphenyl)ethyl]-1,3-thiazol-4-yl]-2,4-dimethylpenta-2,4-dienoate
CID 59439487
cyclopentanecarbaldehyde;ethyl (2Z,4E)-5-[2-[1-amino-2-(4-phenylmethoxyphenyl)ethyl]-1,3-thiazol-4-yl]-2,4-dimethylpenta-2,4-dienoate
CID 145468976
ethyl (2E,4E)-5-[2-[1-(cyclohexanecarbonylamino)-2-(4-phenylmethoxyphenyl)ethyl]-1,3-thiazol-4-yl]-2,4-dimethylpenta-2,4-dienoate
CID 145468922
ethyl (2Z,4E)-5-[2-[1-[(1-hydroxy-2-phenylethyl)amino]-2-(4-phenylmethoxyphenyl)ethyl]-1,3-thiazol-4-yl]-2,4-dimethylpenta-2,4-dienoate
CID 145468962
ethyl (2Z,4E)-5-[2-[(1S)-1-[(2-cyclohexylacetyl)amino]-2-(4-phenylmethoxyphenyl)ethyl]-1,3-thiazol-4-yl]-2,4-dimethylpenta-2,4-dienoate
CID 25013667
ethyl (2Z,4E)-5-[2-[(1S)-1-(3,3-dimethylbutanoylamino)-2-(4-phenylmethoxyphenyl)ethyl]-1,3-thiazol-4-yl]-2,4-dimethylpenta-2,4-dienoate
CID 25012698
ethyl (2Z,4E)-5-[2-[1-amino-2-[4-(2-phenylethoxy)phenyl]ethyl]-1,3-thiazol-4-yl]-2,4-dimethylpenta-2,4-dienoate
CID 145468972
ethyl 5-[2-[(1S)-1-[[2-(4-fluorophenyl)-2-oxoacetyl]amino]-2-(4-phenylmethoxyphenyl)ethyl]-1,3-thiazol-4-yl]-2,4-dimethylpenta-2,4-dienoate
CID 91582391
ethyl 5-[2-[(1S)-1-(cyclohexanecarbonylamino)-2-[4-(naphthalen-2-ylmethoxy)phenyl]ethyl]-1,3-thiazol-4-yl]-2,4-dimethylpenta-2,4-dienoate
CID 90710585
ethyl (2Z,4E)-5-[2-[(1S)-1-(cyclohexanecarbonylamino)-2-[4-[(4-fluorophenyl)methoxy]phenyl]ethyl]-1,3-thiazol-4-yl]-2,4-dimethylpenta-2,4-dienoate
CID 25014386
cyclohexanecarbaldehyde;ethyl (2Z,4E)-5-[2-(1-amino-2-phenylethyl)-1,3-thiazol-4-yl]-2,4-dimethylpenta-2,4-dienoate
CID 145468929
ethyl (2Z,4E)-5-[2-[(1S)-1-(cyclohexanecarbonylamino)-2-[4-(2-phenylethoxy)phenyl]ethyl]-1,3-thiazol-4-yl]-2,4-dimethylpenta-2,4-dienoate
CID 25013342

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-[4-[(1E,3Z)-5-ethoxy-2,4-dimethyl-5-oxopenta-1,3-dienyl]-1,3-thiazol-2-yl]-2-(4-phenylmethoxyphenyl)ethyl]-[(1-methylpiperidin-4-yl)methyl]-oxoazanium?
The IUPAC name of [(1S)-1-[4-[(1E,3Z)-5-ethoxy-2,4-dimethyl-5-oxopenta-1,3-dienyl]-1,3-thiazol-2-yl]-2-(4-phenylmethoxyphenyl)ethyl]-[(1-methylpiperidin-4-yl)methyl]-oxoazanium (CID 145469002) is [(1S)-1-[4-[(1E,3Z)-5-ethoxy-2,4-dimethyl-5-oxopenta-1,3-dienyl]-1,3-thiazol-2-yl]-2-(4-phenylmethoxyphenyl)ethyl]-[(1-methylpiperidin-4-yl)methyl]-oxoazanium.
What is the SMILES notation for [(1S)-1-[4-[(1E,3Z)-5-ethoxy-2,4-dimethyl-5-oxopenta-1,3-dienyl]-1,3-thiazol-2-yl]-2-(4-phenylmethoxyphenyl)ethyl]-[(1-methylpiperidin-4-yl)methyl]-oxoazanium?
The canonical SMILES for [(1S)-1-[4-[(1E,3Z)-5-ethoxy-2,4-dimethyl-5-oxopenta-1,3-dienyl]-1,3-thiazol-2-yl]-2-(4-phenylmethoxyphenyl)ethyl]-[(1-methylpiperidin-4-yl)methyl]-oxoazanium is CCOC(=O)/C(C)=C\C(C)=C\c1csc([C@H](Cc2ccc(OCc3ccccc3)cc2)[N+](=O)CC2CCN(C)CC2)n1.
What is the InChIKey of [(1S)-1-[4-[(1E,3Z)-5-ethoxy-2,4-dimethyl-5-oxopenta-1,3-dienyl]-1,3-thiazol-2-yl]-2-(4-phenylmethoxyphenyl)ethyl]-[(1-methylpiperidin-4-yl)methyl]-oxoazanium?
The InChIKey is FIOSKBQTBVUZEE-AOWJPKAVSA-N. The full InChI is InChI=1S/C34H42N3O4S/c1-5-40-34(38)26(3)19-25(2)20-30-24-42-33(35-30)32(37(39)22-28-15-17-36(4)18-16-28)21-27-11-13-31(14-12-27)41-23-29-9-7-6-8-10-29/h6-14,19-20,24,28,32H,5,15-18,21-23H2,1-4H3/q+1/b25-20+,26-19-/t32-/m0/s1.
What are the key properties of [(1S)-1-[4-[(1E,3Z)-5-ethoxy-2,4-dimethyl-5-oxopenta-1,3-dienyl]-1,3-thiazol-2-yl]-2-(4-phenylmethoxyphenyl)ethyl]-[(1-methylpiperidin-4-yl)methyl]-oxoazanium?
[(1S)-1-[4-[(1E,3Z)-5-ethoxy-2,4-dimethyl-5-oxopenta-1,3-dienyl]-1,3-thiazol-2-yl]-2-(4-phenylmethoxyphenyl)ethyl]-[(1-methylpiperidin-4-yl)methyl]-oxoazanium has a molecular weight of 588.79 g/mol, XLogP of 7.04, 13 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-[4-[(1E,3Z)-5-ethoxy-2,4-dimethyl-5-oxopenta-1,3-dienyl]-1,3-thiazol-2-yl]-2-(4-phenylmethoxyphenyl)ethyl]-[(1-methylpiperidin-4-yl)methyl]-oxoazanium is sourced from PubChem (CID 145469002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).