oxalic acid;4-[[2-(phenoxymethyl)benzimidazol-1-yl]methyl]-N-thiophen-2-ylpiperidine-1-carboxamide

C27H28N4O6S — CID 71780975

IUPACoxalic acid;4-[[2-(phenoxymethyl)benzimidazol-1-yl]methyl]-N-thiophen-2-ylpiperidine-1-carboxamide
SMILESO=C(Nc1cccs1)N1CCC(Cn2c(COc3ccccc3)nc3ccccc32)CC1.O=C(O)C(=O)O
InChIInChI=1S/C25H26N4O2S.C2H2O4/c30-25(27-24-11-6-16-32-24)28-14-12-19(13-15-28)17-29-22-10-5-4-9-21(22)26-23(29)18-31-20-7-2-1-3-8-20;3-1(4)2(5)6/h1-11,16,19H,12-15,17-18H2,(H,27,30);(H,3,4)(H,5,6)
InChIKeyXXIXMUFHPRFOPK-UHFFFAOYSA-N
MW536.61 g/mol
LogP4.78
Rot. Bonds6

About oxalic acid;4-[[2-(phenoxymethyl)benzimidazol-1-yl]methyl]-N-thiophen-2-ylpiperidine-1-carboxamide

oxalic acid;4-[[2-(phenoxymethyl)benzimidazol-1-yl]methyl]-N-thiophen-2-ylpiperidine-1-carboxamide (PubChem CID 71780975) has the molecular formula C27H28N4O6S and a molecular weight of 536.61 g/mol. Its IUPAC name is oxalic acid;4-[[2-(phenoxymethyl)benzimidazol-1-yl]methyl]-N-thiophen-2-ylpiperidine-1-carboxamide.

Molecular Properties

Compound Nameoxalic acid;4-[[2-(phenoxymethyl)benzimidazol-1-yl]methyl]-N-thiophen-2-ylpiperidine-1-carboxamide
PubChem CID71780975
Molecular FormulaC27H28N4O6S
Molecular Weight536.61 g/mol
Exact Mass536.17
IUPAC Nameoxalic acid;4-[[2-(phenoxymethyl)benzimidazol-1-yl]methyl]-N-thiophen-2-ylpiperidine-1-carboxamide
SMILESO=C(Nc1cccs1)N1CCC(Cn2c(COc3ccccc3)nc3ccccc32)CC1.O=C(O)C(=O)O
InChIInChI=1S/C25H26N4O2S.C2H2O4/c30-25(27-24-11-6-16-32-24)28-14-12-19(13-15-28)17-29-22-10-5-4-9-21(22)26-23(29)18-31-20-7-2-1-3-8-20;3-1(4)2(5)6/h1-11,16,19H,12-15,17-18H2,(H,27,30);(H,3,4)(H,5,6)
InChIKeyXXIXMUFHPRFOPK-UHFFFAOYSA-N
XLogP4.78
TPSA133.99 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.61
LogP ≤ 54.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze oxalic acid;4-[[2-(phenoxymethyl)benzimidazol-1-yl]methyl]-N-thiophen-2-ylpiperidine-1-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of oxalic acid;4-[[2-(phenoxymethyl)benzimidazol-1-yl]methyl]-N-thiophen-2-ylpiperidine-1-carboxamide?
The IUPAC name of oxalic acid;4-[[2-(phenoxymethyl)benzimidazol-1-yl]methyl]-N-thiophen-2-ylpiperidine-1-carboxamide (CID 71780975) is oxalic acid;4-[[2-(phenoxymethyl)benzimidazol-1-yl]methyl]-N-thiophen-2-ylpiperidine-1-carboxamide.
What is the SMILES notation for oxalic acid;4-[[2-(phenoxymethyl)benzimidazol-1-yl]methyl]-N-thiophen-2-ylpiperidine-1-carboxamide?
The canonical SMILES for oxalic acid;4-[[2-(phenoxymethyl)benzimidazol-1-yl]methyl]-N-thiophen-2-ylpiperidine-1-carboxamide is O=C(Nc1cccs1)N1CCC(Cn2c(COc3ccccc3)nc3ccccc32)CC1.O=C(O)C(=O)O.
What is the InChIKey of oxalic acid;4-[[2-(phenoxymethyl)benzimidazol-1-yl]methyl]-N-thiophen-2-ylpiperidine-1-carboxamide?
The InChIKey is XXIXMUFHPRFOPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O2S.C2H2O4/c30-25(27-24-11-6-16-32-24)28-14-12-19(13-15-28)17-29-22-10-5-4-9-21(22)26-23(29)18-31-20-7-2-1-3-8-20;3-1(4)2(5)6/h1-11,16,19H,12-15,17-18H2,(H,27,30);(H,3,4)(H,5,6).
What are the key properties of oxalic acid;4-[[2-(phenoxymethyl)benzimidazol-1-yl]methyl]-N-thiophen-2-ylpiperidine-1-carboxamide?
oxalic acid;4-[[2-(phenoxymethyl)benzimidazol-1-yl]methyl]-N-thiophen-2-ylpiperidine-1-carboxamide has a molecular weight of 536.61 g/mol, XLogP of 4.78, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for oxalic acid;4-[[2-(phenoxymethyl)benzimidazol-1-yl]methyl]-N-thiophen-2-ylpiperidine-1-carboxamide is sourced from PubChem (CID 71780975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).