2-N-cyclohexyl-6-N-methyl-4-oxo-3-(thiophen-2-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide

About 2-N-cyclohexyl-6-N-methyl-4-oxo-3-(thiophen-2-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide

2-N-cyclohexyl-6-N-methyl-4-oxo-3-(thiophen-2-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (PubChem CID 3228452) has the molecular formula C22H27N3O4S and a molecular weight of 429.54 g/mol. Its IUPAC name is 2-N-cyclohexyl-6-N-methyl-4-oxo-3-(thiophen-2-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide.

Molecular Properties

Compound Name	2-N-cyclohexyl-6-N-methyl-4-oxo-3-(thiophen-2-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
PubChem CID	3228452
Molecular Formula	C22H27N3O4S
Molecular Weight	429.54 g/mol
Exact Mass	429.17
IUPAC Name	2-N-cyclohexyl-6-N-methyl-4-oxo-3-(thiophen-2-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
SMILES	CNC(=O)C1C2C=CC3(O2)C1C(=O)N(Cc1cccs1)C3C(=O)NC1CCCCC1
InChI	InChI=1S/C22H27N3O4S/c1-23-19(26)16-15-9-10-22(29-15)17(16)21(28)25(12-14-8-5-11-30-14)18(22)20(27)24-13-6-3-2-4-7-13/h5,8-11,13,15-18H,2-4,6-7,12H2,1H3,(H,23,26)(H,24,27)
InChIKey	BHFZYJRIBUYLBS-UHFFFAOYSA-N
XLogP	1.59
TPSA	87.74 Å²
H-Bond Donors	2
H-Bond Acceptors	5
Rotatable Bonds	5
Heavy Atoms	30
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	429.54
LogP ≤ 5	1.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 2-N-cyclohexyl-6-N-methyl-4-oxo-3-(thiophen-2-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?

The IUPAC name of 2-N-cyclohexyl-6-N-methyl-4-oxo-3-(thiophen-2-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (CID 3228452) is 2-N-cyclohexyl-6-N-methyl-4-oxo-3-(thiophen-2-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide.

What is the SMILES notation for 2-N-cyclohexyl-6-N-methyl-4-oxo-3-(thiophen-2-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?

The canonical SMILES for 2-N-cyclohexyl-6-N-methyl-4-oxo-3-(thiophen-2-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide is CNC(=O)C1C2C=CC3(O2)C1C(=O)N(Cc1cccs1)C3C(=O)NC1CCCCC1.

What is the InChIKey of 2-N-cyclohexyl-6-N-methyl-4-oxo-3-(thiophen-2-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?

The InChIKey is BHFZYJRIBUYLBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O4S/c1-23-19(26)16-15-9-10-22(29-15)17(16)21(28)25(12-14-8-5-11-30-14)18(22)20(27)24-13-6-3-2-4-7-13/h5,8-11,13,15-18H,2-4,6-7,12H2,1H3,(H,23,26)(H,24,27).

What are the key properties of 2-N-cyclohexyl-6-N-methyl-4-oxo-3-(thiophen-2-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?

2-N-cyclohexyl-6-N-methyl-4-oxo-3-(thiophen-2-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide has a molecular weight of 429.54 g/mol, XLogP of 1.59, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-N-cyclohexyl-6-N-methyl-4-oxo-3-(thiophen-2-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide is sourced from PubChem (CID 3228452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).