N-[3-[3-(4-phenyl-1,2,3,6-tetrahydropyridin-2-yl)propyl]-2-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaen-7-yl]acetamide

C26H27N3OS — CID 56998458

About N-[3-[3-(4-phenyl-1,2,3,6-tetrahydropyridin-2-yl)propyl]-2-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaen-7-yl]acetamide

N-[3-[3-(4-phenyl-1,2,3,6-tetrahydropyridin-2-yl)propyl]-2-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaen-7-yl]acetamide (PubChem CID 56998458) has the molecular formula C26H27N3OS and a molecular weight of 429.59 g/mol. Its IUPAC name is N-[3-[3-(4-phenyl-1,2,3,6-tetrahydropyridin-2-yl)propyl]-2-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaen-7-yl]acetamide.

Molecular Properties

• Compound Name: N-[3-[3-(4-phenyl-1,2,3,6-tetrahydropyridin-2-yl)propyl]-2-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaen-7-yl]acetamide
• PubChem CID: 56998458
• Molecular Formula: C26H27N3OS
• Molecular Weight: 429.59 g/mol
• Exact Mass: 429.19
• IUPAC Name: N-[3-[3-(4-phenyl-1,2,3,6-tetrahydropyridin-2-yl)propyl]-2-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaen-7-yl]acetamide
• SMILES: CC(=O)Nc1ccc2c3c(cccc13)SN2CCCC1CC(c2ccccc2)=CCN1
• InChI: InChI=1S/C26H27N3OS/c1-18(30)28-23-12-13-24-26-22(23)10-5-11-25(26)31-29(24)16-6-9-21-17-20(14-15-27-21)19-7-3-2-4-8-19/h2-5,7-8,10-14,21,27H,6,9,15-17H2,1H3,(H,28,30)
• InChIKey: BNZAALKNQHDFDH-UHFFFAOYSA-N
• XLogP: 5.85
• TPSA: 44.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	429.59
LogP ≤ 5	5.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[3-(4-phenyl-1,2,3,6-tetrahydropyridin-2-yl)propyl]-2-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaen-7-yl]acetamide?

The IUPAC name of N-[3-[3-(4-phenyl-1,2,3,6-tetrahydropyridin-2-yl)propyl]-2-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaen-7-yl]acetamide (CID 56998458) is N-[3-[3-(4-phenyl-1,2,3,6-tetrahydropyridin-2-yl)propyl]-2-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaen-7-yl]acetamide.

What is the SMILES notation for N-[3-[3-(4-phenyl-1,2,3,6-tetrahydropyridin-2-yl)propyl]-2-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaen-7-yl]acetamide?

The canonical SMILES for N-[3-[3-(4-phenyl-1,2,3,6-tetrahydropyridin-2-yl)propyl]-2-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaen-7-yl]acetamide is CC(=O)Nc1ccc2c3c(cccc13)SN2CCCC1CC(c2ccccc2)=CCN1.

What is the InChIKey of N-[3-[3-(4-phenyl-1,2,3,6-tetrahydropyridin-2-yl)propyl]-2-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaen-7-yl]acetamide?

The InChIKey is BNZAALKNQHDFDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3OS/c1-18(30)28-23-12-13-24-26-22(23)10-5-11-25(26)31-29(24)16-6-9-21-17-20(14-15-27-21)19-7-3-2-4-8-19/h2-5,7-8,10-14,21,27H,6,9,15-17H2,1H3,(H,28,30).

What are the key properties of N-[3-[3-(4-phenyl-1,2,3,6-tetrahydropyridin-2-yl)propyl]-2-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaen-7-yl]acetamide?

N-[3-[3-(4-phenyl-1,2,3,6-tetrahydropyridin-2-yl)propyl]-2-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaen-7-yl]acetamide has a molecular weight of 429.59 g/mol, XLogP of 5.85, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[3-(4-phenyl-1,2,3,6-tetrahydropyridin-2-yl)propyl]-2-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaen-7-yl]acetamide is sourced from PubChem (CID 56998458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).