N-(4-chlorophenyl)-4,9-dimethyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide

C19H18ClN3O2S — CID 5075128

About N-(4-chlorophenyl)-4,9-dimethyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide

N-(4-chlorophenyl)-4,9-dimethyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide (PubChem CID 5075128) has the molecular formula C19H18ClN3O2S and a molecular weight of 387.89 g/mol. Its IUPAC name is N-(4-chlorophenyl)-4,9-dimethyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide.

Molecular Properties

• Compound Name: N-(4-chlorophenyl)-4,9-dimethyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide
• PubChem CID: 5075128
• Molecular Formula: C19H18ClN3O2S
• Molecular Weight: 387.89 g/mol
• Exact Mass: 387.08
• IUPAC Name: N-(4-chlorophenyl)-4,9-dimethyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide
• SMILES: Cc1ccc2c(c1)C1NC(=S)NC(C)(O2)C1C(=O)Nc1ccc(Cl)cc1
• InChI: InChI=1S/C19H18ClN3O2S/c1-10-3-8-14-13(9-10)16-15(19(2,25-14)23-18(26)22-16)17(24)21-12-6-4-11(20)5-7-12/h3-9,15-16H,1-2H3,(H,21,24)(H2,22,23,26)
• InChIKey: SGASQZHAKQZCRU-UHFFFAOYSA-N
• XLogP: 3.53
• TPSA: 62.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	387.89
LogP ≤ 5	3.53
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-4,9-dimethyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide?

The IUPAC name of N-(4-chlorophenyl)-4,9-dimethyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide (CID 5075128) is N-(4-chlorophenyl)-4,9-dimethyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide.

What is the SMILES notation for N-(4-chlorophenyl)-4,9-dimethyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide?

The canonical SMILES for N-(4-chlorophenyl)-4,9-dimethyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide is Cc1ccc2c(c1)C1NC(=S)NC(C)(O2)C1C(=O)Nc1ccc(Cl)cc1.

What is the InChIKey of N-(4-chlorophenyl)-4,9-dimethyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide?

The InChIKey is SGASQZHAKQZCRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClN3O2S/c1-10-3-8-14-13(9-10)16-15(19(2,25-14)23-18(26)22-16)17(24)21-12-6-4-11(20)5-7-12/h3-9,15-16H,1-2H3,(H,21,24)(H2,22,23,26).

What are the key properties of N-(4-chlorophenyl)-4,9-dimethyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide?

N-(4-chlorophenyl)-4,9-dimethyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide has a molecular weight of 387.89 g/mol, XLogP of 3.53, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-chlorophenyl)-4,9-dimethyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide is sourced from PubChem (CID 5075128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).