[4-[[2-[2-[(5R)-3-azabicyclo[3.2.1]octan-3-yl]-1,3-thiazol-4-yl]-4-methylphenoxy]methyl]-3-methylphenyl]-(4-methylpiperazin-1-yl)methanone;formic acid

C32H40N4O4S — CID 144532186

About [4-[[2-[2-[(5R)-3-azabicyclo[3.2.1]octan-3-yl]-1,3-thiazol-4-yl]-4-methylphenoxy]methyl]-3-methylphenyl]-(4-methylpiperazin-1-yl)methanone;formic acid

[4-[[2-[2-[(5R)-3-azabicyclo[3.2.1]octan-3-yl]-1,3-thiazol-4-yl]-4-methylphenoxy]methyl]-3-methylphenyl]-(4-methylpiperazin-1-yl)methanone;formic acid (PubChem CID 144532186) has the molecular formula C32H40N4O4S and a molecular weight of 576.76 g/mol. Its IUPAC name is [4-[[2-[2-[(5R)-3-azabicyclo[3.2.1]octan-3-yl]-1,3-thiazol-4-yl]-4-methylphenoxy]methyl]-3-methylphenyl]-(4-methylpiperazin-1-yl)methanone;formic acid.

Molecular Properties

• Compound Name: [4-[[2-[2-[(5R)-3-azabicyclo[3.2.1]octan-3-yl]-1,3-thiazol-4-yl]-4-methylphenoxy]methyl]-3-methylphenyl]-(4-methylpiperazin-1-yl)methanone;formic acid
• PubChem CID: 144532186
• Molecular Formula: C32H40N4O4S
• Molecular Weight: 576.76 g/mol
• Exact Mass: 576.28
• IUPAC Name: [4-[[2-[2-[(5R)-3-azabicyclo[3.2.1]octan-3-yl]-1,3-thiazol-4-yl]-4-methylphenoxy]methyl]-3-methylphenyl]-(4-methylpiperazin-1-yl)methanone;formic acid
• SMILES: Cc1ccc(OCc2ccc(C(=O)N3CCN(C)CC3)cc2C)c(-c2csc(N3CC4CC[C@H](C4)C3)n2)c1.O=CO
• InChI: InChI=1S/C31H38N4O2S.CH2O2/c1-21-4-9-29(27(14-21)28-20-38-31(32-28)35-17-23-5-6-24(16-23)18-35)37-19-26-8-7-25(15-22(26)2)30(36)34-12-10-33(3)11-13-34;2-1-3/h4,7-9,14-15,20,23-24H,5-6,10-13,16-19H2,1-3H3;1H,(H,2,3)/t23-,24?;/m1./s1
• InChIKey: OESILTVGWLKXMB-MTJIYFAESA-N
• XLogP: 5.33
• TPSA: 86.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.76
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[[2-[2-[(5R)-3-azabicyclo[3.2.1]octan-3-yl]-1,3-thiazol-4-yl]-4-methylphenoxy]methyl]-3-methylphenyl]-(4-methylpiperazin-1-yl)methanone;formic acid?

The IUPAC name of [4-[[2-[2-[(5R)-3-azabicyclo[3.2.1]octan-3-yl]-1,3-thiazol-4-yl]-4-methylphenoxy]methyl]-3-methylphenyl]-(4-methylpiperazin-1-yl)methanone;formic acid (CID 144532186) is [4-[[2-[2-[(5R)-3-azabicyclo[3.2.1]octan-3-yl]-1,3-thiazol-4-yl]-4-methylphenoxy]methyl]-3-methylphenyl]-(4-methylpiperazin-1-yl)methanone;formic acid.

What is the SMILES notation for [4-[[2-[2-[(5R)-3-azabicyclo[3.2.1]octan-3-yl]-1,3-thiazol-4-yl]-4-methylphenoxy]methyl]-3-methylphenyl]-(4-methylpiperazin-1-yl)methanone;formic acid?

The canonical SMILES for [4-[[2-[2-[(5R)-3-azabicyclo[3.2.1]octan-3-yl]-1,3-thiazol-4-yl]-4-methylphenoxy]methyl]-3-methylphenyl]-(4-methylpiperazin-1-yl)methanone;formic acid is Cc1ccc(OCc2ccc(C(=O)N3CCN(C)CC3)cc2C)c(-c2csc(N3CC4CC[C@H](C4)C3)n2)c1.O=CO.

What is the InChIKey of [4-[[2-[2-[(5R)-3-azabicyclo[3.2.1]octan-3-yl]-1,3-thiazol-4-yl]-4-methylphenoxy]methyl]-3-methylphenyl]-(4-methylpiperazin-1-yl)methanone;formic acid?

The InChIKey is OESILTVGWLKXMB-MTJIYFAESA-N. The full InChI is InChI=1S/C31H38N4O2S.CH2O2/c1-21-4-9-29(27(14-21)28-20-38-31(32-28)35-17-23-5-6-24(16-23)18-35)37-19-26-8-7-25(15-22(26)2)30(36)34-12-10-33(3)11-13-34;2-1-3/h4,7-9,14-15,20,23-24H,5-6,10-13,16-19H2,1-3H3;1H,(H,2,3)/t23-,24?;/m1./s1.

What are the key properties of [4-[[2-[2-[(5R)-3-azabicyclo[3.2.1]octan-3-yl]-1,3-thiazol-4-yl]-4-methylphenoxy]methyl]-3-methylphenyl]-(4-methylpiperazin-1-yl)methanone;formic acid?

[4-[[2-[2-[(5R)-3-azabicyclo[3.2.1]octan-3-yl]-1,3-thiazol-4-yl]-4-methylphenoxy]methyl]-3-methylphenyl]-(4-methylpiperazin-1-yl)methanone;formic acid has a molecular weight of 576.76 g/mol, XLogP of 5.33, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[2-[2-[(5R)-3-azabicyclo[3.2.1]octan-3-yl]-1,3-thiazol-4-yl]-4-methylphenoxy]methyl]-3-methylphenyl]-(4-methylpiperazin-1-yl)methanone;formic acid is sourced from PubChem (CID 144532186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).