methyl 3-[[2-[4-methoxy-1-(2-oxopropyl)piperidin-1-ium-1-yl]acetyl]amino]-4-methylthiophene-2-carboxylate

C18H27N2O5S+ — CID 177002314

IUPACmethyl 3-[[2-[4-methoxy-1-(2-oxopropyl)piperidin-1-ium-1-yl]acetyl]amino]-4-methylthiophene-2-carboxylate
SMILESCOC(=O)c1scc(C)c1NC(=O)C[N+]1(CC(C)=O)CCC(OC)CC1
InChIInChI=1S/C18H26N2O5S/c1-12-11-26-17(18(23)25-4)16(12)19-15(22)10-20(9-13(2)21)7-5-14(24-3)6-8-20/h11,14H,5-10H2,1-4H3/p+1
InChIKeyGKFRMJBBHVTWDZ-UHFFFAOYSA-O
MW383.49 g/mol
LogP2.00
Rot. Bonds7

About methyl 3-[[2-[4-methoxy-1-(2-oxopropyl)piperidin-1-ium-1-yl]acetyl]amino]-4-methylthiophene-2-carboxylate

methyl 3-[[2-[4-methoxy-1-(2-oxopropyl)piperidin-1-ium-1-yl]acetyl]amino]-4-methylthiophene-2-carboxylate (PubChem CID 177002314) has the molecular formula C18H27N2O5S+ and a molecular weight of 383.49 g/mol. Its IUPAC name is methyl 3-[[2-[4-methoxy-1-(2-oxopropyl)piperidin-1-ium-1-yl]acetyl]amino]-4-methylthiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[[2-[4-methoxy-1-(2-oxopropyl)piperidin-1-ium-1-yl]acetyl]amino]-4-methylthiophene-2-carboxylate
PubChem CID177002314
Molecular FormulaC18H27N2O5S+
Molecular Weight383.49 g/mol
Exact Mass383.16
IUPAC Namemethyl 3-[[2-[4-methoxy-1-(2-oxopropyl)piperidin-1-ium-1-yl]acetyl]amino]-4-methylthiophene-2-carboxylate
SMILESCOC(=O)c1scc(C)c1NC(=O)C[N+]1(CC(C)=O)CCC(OC)CC1
InChIInChI=1S/C18H26N2O5S/c1-12-11-26-17(18(23)25-4)16(12)19-15(22)10-20(9-13(2)21)7-5-14(24-3)6-8-20/h11,14H,5-10H2,1-4H3/p+1
InChIKeyGKFRMJBBHVTWDZ-UHFFFAOYSA-O
XLogP2.00
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.49
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-[4-methoxy-1-(2-oxopropyl)piperidin-1-ium-1-yl]acetyl]amino]-4-methylthiophene-2-carboxylate?
The IUPAC name of methyl 3-[[2-[4-methoxy-1-(2-oxopropyl)piperidin-1-ium-1-yl]acetyl]amino]-4-methylthiophene-2-carboxylate (CID 177002314) is methyl 3-[[2-[4-methoxy-1-(2-oxopropyl)piperidin-1-ium-1-yl]acetyl]amino]-4-methylthiophene-2-carboxylate.
What is the SMILES notation for methyl 3-[[2-[4-methoxy-1-(2-oxopropyl)piperidin-1-ium-1-yl]acetyl]amino]-4-methylthiophene-2-carboxylate?
The canonical SMILES for methyl 3-[[2-[4-methoxy-1-(2-oxopropyl)piperidin-1-ium-1-yl]acetyl]amino]-4-methylthiophene-2-carboxylate is COC(=O)c1scc(C)c1NC(=O)C[N+]1(CC(C)=O)CCC(OC)CC1.
What is the InChIKey of methyl 3-[[2-[4-methoxy-1-(2-oxopropyl)piperidin-1-ium-1-yl]acetyl]amino]-4-methylthiophene-2-carboxylate?
The InChIKey is GKFRMJBBHVTWDZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H26N2O5S/c1-12-11-26-17(18(23)25-4)16(12)19-15(22)10-20(9-13(2)21)7-5-14(24-3)6-8-20/h11,14H,5-10H2,1-4H3/p+1.
What are the key properties of methyl 3-[[2-[4-methoxy-1-(2-oxopropyl)piperidin-1-ium-1-yl]acetyl]amino]-4-methylthiophene-2-carboxylate?
methyl 3-[[2-[4-methoxy-1-(2-oxopropyl)piperidin-1-ium-1-yl]acetyl]amino]-4-methylthiophene-2-carboxylate has a molecular weight of 383.49 g/mol, XLogP of 2.00, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-[4-methoxy-1-(2-oxopropyl)piperidin-1-ium-1-yl]acetyl]amino]-4-methylthiophene-2-carboxylate is sourced from PubChem (CID 177002314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).