azepan-1-yl-[1-(thiophen-2-ylmethyl)piperidin-3-yl]methanone;oxalic acid

C19H28N2O5S — CID 3242034

IUPACazepan-1-yl-[1-(thiophen-2-ylmethyl)piperidin-3-yl]methanone;oxalic acid
SMILESO=C(C1CCCN(Cc2cccs2)C1)N1CCCCCC1.O=C(O)C(=O)O
InChIInChI=1S/C17H26N2OS.C2H2O4/c20-17(19-10-3-1-2-4-11-19)15-7-5-9-18(13-15)14-16-8-6-12-21-16;3-1(4)2(5)6/h6,8,12,15H,1-5,7,9-11,13-14H2;(H,3,4)(H,5,6)
InChIKeyNOPOQTHKJHXHNG-UHFFFAOYSA-N
MW396.51 g/mol
LogP2.52
Rot. Bonds3

About azepan-1-yl-[1-(thiophen-2-ylmethyl)piperidin-3-yl]methanone;oxalic acid

azepan-1-yl-[1-(thiophen-2-ylmethyl)piperidin-3-yl]methanone;oxalic acid (PubChem CID 3242034) has the molecular formula C19H28N2O5S and a molecular weight of 396.51 g/mol. Its IUPAC name is azepan-1-yl-[1-(thiophen-2-ylmethyl)piperidin-3-yl]methanone;oxalic acid.

Molecular Properties

Compound Nameazepan-1-yl-[1-(thiophen-2-ylmethyl)piperidin-3-yl]methanone;oxalic acid
PubChem CID3242034
Molecular FormulaC19H28N2O5S
Molecular Weight396.51 g/mol
Exact Mass396.17
IUPAC Nameazepan-1-yl-[1-(thiophen-2-ylmethyl)piperidin-3-yl]methanone;oxalic acid
SMILESO=C(C1CCCN(Cc2cccs2)C1)N1CCCCCC1.O=C(O)C(=O)O
InChIInChI=1S/C17H26N2OS.C2H2O4/c20-17(19-10-3-1-2-4-11-19)15-7-5-9-18(13-15)14-16-8-6-12-21-16;3-1(4)2(5)6/h6,8,12,15H,1-5,7,9-11,13-14H2;(H,3,4)(H,5,6)
InChIKeyNOPOQTHKJHXHNG-UHFFFAOYSA-N
XLogP2.52
TPSA98.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.51
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of azepan-1-yl-[1-(thiophen-2-ylmethyl)piperidin-3-yl]methanone;oxalic acid?
The IUPAC name of azepan-1-yl-[1-(thiophen-2-ylmethyl)piperidin-3-yl]methanone;oxalic acid (CID 3242034) is azepan-1-yl-[1-(thiophen-2-ylmethyl)piperidin-3-yl]methanone;oxalic acid.
What is the SMILES notation for azepan-1-yl-[1-(thiophen-2-ylmethyl)piperidin-3-yl]methanone;oxalic acid?
The canonical SMILES for azepan-1-yl-[1-(thiophen-2-ylmethyl)piperidin-3-yl]methanone;oxalic acid is O=C(C1CCCN(Cc2cccs2)C1)N1CCCCCC1.O=C(O)C(=O)O.
What is the InChIKey of azepan-1-yl-[1-(thiophen-2-ylmethyl)piperidin-3-yl]methanone;oxalic acid?
The InChIKey is NOPOQTHKJHXHNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2OS.C2H2O4/c20-17(19-10-3-1-2-4-11-19)15-7-5-9-18(13-15)14-16-8-6-12-21-16;3-1(4)2(5)6/h6,8,12,15H,1-5,7,9-11,13-14H2;(H,3,4)(H,5,6).
What are the key properties of azepan-1-yl-[1-(thiophen-2-ylmethyl)piperidin-3-yl]methanone;oxalic acid?
azepan-1-yl-[1-(thiophen-2-ylmethyl)piperidin-3-yl]methanone;oxalic acid has a molecular weight of 396.51 g/mol, XLogP of 2.52, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for azepan-1-yl-[1-(thiophen-2-ylmethyl)piperidin-3-yl]methanone;oxalic acid is sourced from PubChem (CID 3242034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).