N-[(4-chlorophenyl)methyl]-2,2-bis(hydroxymethyl)-7-(3-hydroxypropyl)-10-sulfanylidene-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene-11-carboxamide

C24H25ClN2O5S — CID 18753144

About N-[(4-chlorophenyl)methyl]-2,2-bis(hydroxymethyl)-7-(3-hydroxypropyl)-10-sulfanylidene-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene-11-carboxamide

N-[(4-chlorophenyl)methyl]-2,2-bis(hydroxymethyl)-7-(3-hydroxypropyl)-10-sulfanylidene-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene-11-carboxamide (PubChem CID 18753144) has the molecular formula C24H25ClN2O5S and a molecular weight of 488.99 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methyl]-2,2-bis(hydroxymethyl)-7-(3-hydroxypropyl)-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]-2,2-bis(hydroxymethyl)-7-(3-hydroxypropyl)-10-sulfanylidene-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene-11-carboxamide
• PubChem CID: 18753144
• Molecular Formula: C24H25ClN2O5S
• Molecular Weight: 488.99 g/mol
• Exact Mass: 488.12
• IUPAC Name: N-[(4-chlorophenyl)methyl]-2,2-bis(hydroxymethyl)-7-(3-hydroxypropyl)-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(CCCO)cc3c1=S)OCC2(CO)CO
• InChI: InChI=1S/C24H25ClN2O5S/c25-17-5-3-15(4-6-17)10-26-23(31)19-11-27-21-18(22(19)33)8-16(2-1-7-28)9-20(21)32-14-24(27,12-29)13-30/h3-6,8-9,11,28-30H,1-2,7,10,12-14H2,(H,26,31)
• InChIKey: UUEZJFAWFZDUGZ-UHFFFAOYSA-N
• XLogP: 2.95
• TPSA: 103.95 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	488.99
LogP ≤ 5	2.95
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)methyl]-2,2-bis(hydroxymethyl)-7-(3-hydroxypropyl)-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]-2,2-bis(hydroxymethyl)-7-(3-hydroxypropyl)-10-sulfanylidene-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene-11-carboxamide (CID 18753144) is N-[(4-chlorophenyl)methyl]-2,2-bis(hydroxymethyl)-7-(3-hydroxypropyl)-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]-2,2-bis(hydroxymethyl)-7-(3-hydroxypropyl)-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]-2,2-bis(hydroxymethyl)-7-(3-hydroxypropyl)-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(CCCO)cc3c1=S)OCC2(CO)CO.

What is the InChIKey of N-[(4-chlorophenyl)methyl]-2,2-bis(hydroxymethyl)-7-(3-hydroxypropyl)-10-sulfanylidene-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene-11-carboxamide?

The InChIKey is UUEZJFAWFZDUGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClN2O5S/c25-17-5-3-15(4-6-17)10-26-23(31)19-11-27-21-18(22(19)33)8-16(2-1-7-28)9-20(21)32-14-24(27,12-29)13-30/h3-6,8-9,11,28-30H,1-2,7,10,12-14H2,(H,26,31).

What are the key properties of N-[(4-chlorophenyl)methyl]-2,2-bis(hydroxymethyl)-7-(3-hydroxypropyl)-10-sulfanylidene-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene-11-carboxamide?

N-[(4-chlorophenyl)methyl]-2,2-bis(hydroxymethyl)-7-(3-hydroxypropyl)-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 488.99 g/mol, XLogP of 2.95, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4-chlorophenyl)methyl]-2,2-bis(hydroxymethyl)-7-(3-hydroxypropyl)-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 18753144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).