2-[4-(2,2-dimethylpropoxy)-1-(2-oxopropyl)piperidin-1-ium-1-yl]-N-[2-(1-methoxyethenyl)-4-methylthiophen-3-yl]acetamide

C23H37N2O4S+ — CID 177002258

IUPAC2-[4-(2,2-dimethylpropoxy)-1-(2-oxopropyl)piperidin-1-ium-1-yl]-N-[2-(1-methoxyethenyl)-4-methylthiophen-3-yl]acetamide
SMILESC=C(OC)c1scc(C)c1NC(=O)C[N+]1(CC(C)=O)CCC(OCC(C)(C)C)CC1
InChIInChI=1S/C23H36N2O4S/c1-16-14-30-22(18(3)28-7)21(16)24-20(27)13-25(12-17(2)26)10-8-19(9-11-25)29-15-23(4,5)6/h14,19H,3,8-13,15H2,1-2,4-7H3/p+1
InChIKeyKOTVAVAVJSVKBG-UHFFFAOYSA-O
MW437.63 g/mol
LogP4.24
Rot. Bonds9

About 2-[4-(2,2-dimethylpropoxy)-1-(2-oxopropyl)piperidin-1-ium-1-yl]-N-[2-(1-methoxyethenyl)-4-methylthiophen-3-yl]acetamide

2-[4-(2,2-dimethylpropoxy)-1-(2-oxopropyl)piperidin-1-ium-1-yl]-N-[2-(1-methoxyethenyl)-4-methylthiophen-3-yl]acetamide (PubChem CID 177002258) has the molecular formula C23H37N2O4S+ and a molecular weight of 437.63 g/mol. Its IUPAC name is 2-[4-(2,2-dimethylpropoxy)-1-(2-oxopropyl)piperidin-1-ium-1-yl]-N-[2-(1-methoxyethenyl)-4-methylthiophen-3-yl]acetamide.

Molecular Properties

Compound Name2-[4-(2,2-dimethylpropoxy)-1-(2-oxopropyl)piperidin-1-ium-1-yl]-N-[2-(1-methoxyethenyl)-4-methylthiophen-3-yl]acetamide
PubChem CID177002258
Molecular FormulaC23H37N2O4S+
Molecular Weight437.63 g/mol
Exact Mass437.25
IUPAC Name2-[4-(2,2-dimethylpropoxy)-1-(2-oxopropyl)piperidin-1-ium-1-yl]-N-[2-(1-methoxyethenyl)-4-methylthiophen-3-yl]acetamide
SMILESC=C(OC)c1scc(C)c1NC(=O)C[N+]1(CC(C)=O)CCC(OCC(C)(C)C)CC1
InChIInChI=1S/C23H36N2O4S/c1-16-14-30-22(18(3)28-7)21(16)24-20(27)13-25(12-17(2)26)10-8-19(9-11-25)29-15-23(4,5)6/h14,19H,3,8-13,15H2,1-2,4-7H3/p+1
InChIKeyKOTVAVAVJSVKBG-UHFFFAOYSA-O
XLogP4.24
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.63
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(2,2-dimethylpropoxy)-1-(2-oxopropyl)piperidin-1-ium-1-yl]-N-[2-(1-methoxyethenyl)-4-methylthiophen-3-yl]acetamide?
The IUPAC name of 2-[4-(2,2-dimethylpropoxy)-1-(2-oxopropyl)piperidin-1-ium-1-yl]-N-[2-(1-methoxyethenyl)-4-methylthiophen-3-yl]acetamide (CID 177002258) is 2-[4-(2,2-dimethylpropoxy)-1-(2-oxopropyl)piperidin-1-ium-1-yl]-N-[2-(1-methoxyethenyl)-4-methylthiophen-3-yl]acetamide.
What is the SMILES notation for 2-[4-(2,2-dimethylpropoxy)-1-(2-oxopropyl)piperidin-1-ium-1-yl]-N-[2-(1-methoxyethenyl)-4-methylthiophen-3-yl]acetamide?
The canonical SMILES for 2-[4-(2,2-dimethylpropoxy)-1-(2-oxopropyl)piperidin-1-ium-1-yl]-N-[2-(1-methoxyethenyl)-4-methylthiophen-3-yl]acetamide is C=C(OC)c1scc(C)c1NC(=O)C[N+]1(CC(C)=O)CCC(OCC(C)(C)C)CC1.
What is the InChIKey of 2-[4-(2,2-dimethylpropoxy)-1-(2-oxopropyl)piperidin-1-ium-1-yl]-N-[2-(1-methoxyethenyl)-4-methylthiophen-3-yl]acetamide?
The InChIKey is KOTVAVAVJSVKBG-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H36N2O4S/c1-16-14-30-22(18(3)28-7)21(16)24-20(27)13-25(12-17(2)26)10-8-19(9-11-25)29-15-23(4,5)6/h14,19H,3,8-13,15H2,1-2,4-7H3/p+1.
What are the key properties of 2-[4-(2,2-dimethylpropoxy)-1-(2-oxopropyl)piperidin-1-ium-1-yl]-N-[2-(1-methoxyethenyl)-4-methylthiophen-3-yl]acetamide?
2-[4-(2,2-dimethylpropoxy)-1-(2-oxopropyl)piperidin-1-ium-1-yl]-N-[2-(1-methoxyethenyl)-4-methylthiophen-3-yl]acetamide has a molecular weight of 437.63 g/mol, XLogP of 4.24, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2,2-dimethylpropoxy)-1-(2-oxopropyl)piperidin-1-ium-1-yl]-N-[2-(1-methoxyethenyl)-4-methylthiophen-3-yl]acetamide is sourced from PubChem (CID 177002258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).