N-[(4-chlorophenyl)methyl]-7-(3-hydroxyprop-1-ynyl)-10-sulfanylidene-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene-11-carboxamide

C22H17ClN2O3S — CID 10159421

About N-[(4-chlorophenyl)methyl]-7-(3-hydroxyprop-1-ynyl)-10-sulfanylidene-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene-11-carboxamide

N-[(4-chlorophenyl)methyl]-7-(3-hydroxyprop-1-ynyl)-10-sulfanylidene-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene-11-carboxamide (PubChem CID 10159421) has the molecular formula C22H17ClN2O3S and a molecular weight of 424.91 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methyl]-7-(3-hydroxyprop-1-ynyl)-10-sulfanylidene-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene-11-carboxamide.

Molecular Properties

• Compound Name: N-[(4-chlorophenyl)methyl]-7-(3-hydroxyprop-1-ynyl)-10-sulfanylidene-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene-11-carboxamide
• PubChem CID: 10159421
• Molecular Formula: C22H17ClN2O3S
• Molecular Weight: 424.91 g/mol
• Exact Mass: 424.06
• IUPAC Name: N-[(4-chlorophenyl)methyl]-7-(3-hydroxyprop-1-ynyl)-10-sulfanylidene-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene-11-carboxamide
• SMILES: O=C(NCc1ccc(Cl)cc1)c1cn2c3c(cc(C#CCO)cc3c1=S)OCC2
• InChI: InChI=1S/C22H17ClN2O3S/c23-16-5-3-14(4-6-16)12-24-22(27)18-13-25-7-9-28-19-11-15(2-1-8-26)10-17(20(19)25)21(18)29/h3-6,10-11,13,26H,7-9,12H2,(H,24,27)
• InChIKey: PJACXZNNUQYHSO-UHFFFAOYSA-N
• XLogP: 3.69
• TPSA: 63.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	424.91
LogP ≤ 5	3.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)methyl]-7-(3-hydroxyprop-1-ynyl)-10-sulfanylidene-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene-11-carboxamide?

The IUPAC name of N-[(4-chlorophenyl)methyl]-7-(3-hydroxyprop-1-ynyl)-10-sulfanylidene-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene-11-carboxamide (CID 10159421) is N-[(4-chlorophenyl)methyl]-7-(3-hydroxyprop-1-ynyl)-10-sulfanylidene-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene-11-carboxamide.

What is the SMILES notation for N-[(4-chlorophenyl)methyl]-7-(3-hydroxyprop-1-ynyl)-10-sulfanylidene-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene-11-carboxamide?

The canonical SMILES for N-[(4-chlorophenyl)methyl]-7-(3-hydroxyprop-1-ynyl)-10-sulfanylidene-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene-11-carboxamide is O=C(NCc1ccc(Cl)cc1)c1cn2c3c(cc(C#CCO)cc3c1=S)OCC2.

What is the InChIKey of N-[(4-chlorophenyl)methyl]-7-(3-hydroxyprop-1-ynyl)-10-sulfanylidene-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene-11-carboxamide?

The InChIKey is PJACXZNNUQYHSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClN2O3S/c23-16-5-3-14(4-6-16)12-24-22(27)18-13-25-7-9-28-19-11-15(2-1-8-26)10-17(20(19)25)21(18)29/h3-6,10-11,13,26H,7-9,12H2,(H,24,27).

What are the key properties of N-[(4-chlorophenyl)methyl]-7-(3-hydroxyprop-1-ynyl)-10-sulfanylidene-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene-11-carboxamide?

N-[(4-chlorophenyl)methyl]-7-(3-hydroxyprop-1-ynyl)-10-sulfanylidene-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene-11-carboxamide has a molecular weight of 424.91 g/mol, XLogP of 3.69, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4-chlorophenyl)methyl]-7-(3-hydroxyprop-1-ynyl)-10-sulfanylidene-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene-11-carboxamide is sourced from PubChem (CID 10159421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).