4-[[(4-thiophen-2-ylphenyl)methylamino]methyl]oxane-4-carboxamide

C18H22N2O2S — CID 166242572

IUPAC4-[[(4-thiophen-2-ylphenyl)methylamino]methyl]oxane-4-carboxamide
SMILESNC(=O)C1(CNCc2ccc(-c3cccs3)cc2)CCOCC1
InChIInChI=1S/C18H22N2O2S/c19-17(21)18(7-9-22-10-8-18)13-20-12-14-3-5-15(6-4-14)16-2-1-11-23-16/h1-6,11,20H,7-10,12-13H2,(H2,19,21)
InChIKeyJNWKZBLCMQXDIB-UHFFFAOYSA-N
MW330.45 g/mol
LogP2.79
Rot. Bonds6

About 4-[[(4-thiophen-2-ylphenyl)methylamino]methyl]oxane-4-carboxamide

4-[[(4-thiophen-2-ylphenyl)methylamino]methyl]oxane-4-carboxamide (PubChem CID 166242572) has the molecular formula C18H22N2O2S and a molecular weight of 330.45 g/mol. Its IUPAC name is 4-[[(4-thiophen-2-ylphenyl)methylamino]methyl]oxane-4-carboxamide.

Molecular Properties

Compound Name4-[[(4-thiophen-2-ylphenyl)methylamino]methyl]oxane-4-carboxamide
PubChem CID166242572
Molecular FormulaC18H22N2O2S
Molecular Weight330.45 g/mol
Exact Mass330.14
IUPAC Name4-[[(4-thiophen-2-ylphenyl)methylamino]methyl]oxane-4-carboxamide
SMILESNC(=O)C1(CNCc2ccc(-c3cccs3)cc2)CCOCC1
InChIInChI=1S/C18H22N2O2S/c19-17(21)18(7-9-22-10-8-18)13-20-12-14-3-5-15(6-4-14)16-2-1-11-23-16/h1-6,11,20H,7-10,12-13H2,(H2,19,21)
InChIKeyJNWKZBLCMQXDIB-UHFFFAOYSA-N
XLogP2.79
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.45
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[(4-thiophen-2-ylphenyl)methylamino]methyl]oxane-4-carboxamide?
The IUPAC name of 4-[[(4-thiophen-2-ylphenyl)methylamino]methyl]oxane-4-carboxamide (CID 166242572) is 4-[[(4-thiophen-2-ylphenyl)methylamino]methyl]oxane-4-carboxamide.
What is the SMILES notation for 4-[[(4-thiophen-2-ylphenyl)methylamino]methyl]oxane-4-carboxamide?
The canonical SMILES for 4-[[(4-thiophen-2-ylphenyl)methylamino]methyl]oxane-4-carboxamide is NC(=O)C1(CNCc2ccc(-c3cccs3)cc2)CCOCC1.
What is the InChIKey of 4-[[(4-thiophen-2-ylphenyl)methylamino]methyl]oxane-4-carboxamide?
The InChIKey is JNWKZBLCMQXDIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O2S/c19-17(21)18(7-9-22-10-8-18)13-20-12-14-3-5-15(6-4-14)16-2-1-11-23-16/h1-6,11,20H,7-10,12-13H2,(H2,19,21).
What are the key properties of 4-[[(4-thiophen-2-ylphenyl)methylamino]methyl]oxane-4-carboxamide?
4-[[(4-thiophen-2-ylphenyl)methylamino]methyl]oxane-4-carboxamide has a molecular weight of 330.45 g/mol, XLogP of 2.79, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(4-thiophen-2-ylphenyl)methylamino]methyl]oxane-4-carboxamide is sourced from PubChem (CID 166242572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).