1-[C-[[1-[[4-[4-methoxy-3-(trifluoromethyl)phenyl]-5-[(2-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]amino]-2-methyl-1-oxopropan-2-yl]iminomethyl]-N-methylcarbonimidoyl]piperidine-4-carboxylic acid

C31H41F3N6O4S — CID 139438746

About 1-[C-[[1-[[4-[4-methoxy-3-(trifluoromethyl)phenyl]-5-[(2-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]amino]-2-methyl-1-oxopropan-2-yl]iminomethyl]-N-methylcarbonimidoyl]piperidine-4-carboxylic acid

1-[C-[[1-[[4-[4-methoxy-3-(trifluoromethyl)phenyl]-5-[(2-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]amino]-2-methyl-1-oxopropan-2-yl]iminomethyl]-N-methylcarbonimidoyl]piperidine-4-carboxylic acid (PubChem CID 139438746) has the molecular formula C31H41F3N6O4S and a molecular weight of 650.77 g/mol. Its IUPAC name is 1-[C-[[1-[[4-[4-methoxy-3-(trifluoromethyl)phenyl]-5-[(2-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]amino]-2-methyl-1-oxopropan-2-yl]iminomethyl]-N-methylcarbonimidoyl]piperidine-4-carboxylic acid.

Molecular Properties

• Compound Name: 1-[C-[[1-[[4-[4-methoxy-3-(trifluoromethyl)phenyl]-5-[(2-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]amino]-2-methyl-1-oxopropan-2-yl]iminomethyl]-N-methylcarbonimidoyl]piperidine-4-carboxylic acid
• PubChem CID: 139438746
• Molecular Formula: C31H41F3N6O4S
• Molecular Weight: 650.77 g/mol
• Exact Mass: 650.29
• IUPAC Name: 1-[C-[[1-[[4-[4-methoxy-3-(trifluoromethyl)phenyl]-5-[(2-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]amino]-2-methyl-1-oxopropan-2-yl]iminomethyl]-N-methylcarbonimidoyl]piperidine-4-carboxylic acid
• SMILES: C/N=C(/C=N/C(C)(C)C(=O)Nc1nc(-c2ccc(OC)c(C(F)(F)F)c2)c(CN2CCCCC2C)s1)N1CCC(C(=O)O)CC1
• InChI: InChI=1S/C31H41F3N6O4S/c1-19-8-6-7-13-40(19)18-24-26(21-9-10-23(44-5)22(16-21)31(32,33)34)37-29(45-24)38-28(43)30(2,3)36-17-25(35-4)39-14-11-20(12-15-39)27(41)42/h9-10,16-17,19-20H,6-8,11-15,18H2,1-5H3,(H,41,42)(H,37,38,43)/b35-25-,36-17+
• InChIKey: XAQFWCZZJCYMNL-MPYZKRFSSA-N
• XLogP: 5.82
• TPSA: 119.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	650.77
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[C-[[1-[[4-[4-methoxy-3-(trifluoromethyl)phenyl]-5-[(2-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]amino]-2-methyl-1-oxopropan-2-yl]iminomethyl]-N-methylcarbonimidoyl]piperidine-4-carboxylic acid?

The IUPAC name of 1-[C-[[1-[[4-[4-methoxy-3-(trifluoromethyl)phenyl]-5-[(2-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]amino]-2-methyl-1-oxopropan-2-yl]iminomethyl]-N-methylcarbonimidoyl]piperidine-4-carboxylic acid (CID 139438746) is 1-[C-[[1-[[4-[4-methoxy-3-(trifluoromethyl)phenyl]-5-[(2-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]amino]-2-methyl-1-oxopropan-2-yl]iminomethyl]-N-methylcarbonimidoyl]piperidine-4-carboxylic acid.

What is the SMILES notation for 1-[C-[[1-[[4-[4-methoxy-3-(trifluoromethyl)phenyl]-5-[(2-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]amino]-2-methyl-1-oxopropan-2-yl]iminomethyl]-N-methylcarbonimidoyl]piperidine-4-carboxylic acid?

The canonical SMILES for 1-[C-[[1-[[4-[4-methoxy-3-(trifluoromethyl)phenyl]-5-[(2-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]amino]-2-methyl-1-oxopropan-2-yl]iminomethyl]-N-methylcarbonimidoyl]piperidine-4-carboxylic acid is C/N=C(/C=N/C(C)(C)C(=O)Nc1nc(-c2ccc(OC)c(C(F)(F)F)c2)c(CN2CCCCC2C)s1)N1CCC(C(=O)O)CC1.

What is the InChIKey of 1-[C-[[1-[[4-[4-methoxy-3-(trifluoromethyl)phenyl]-5-[(2-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]amino]-2-methyl-1-oxopropan-2-yl]iminomethyl]-N-methylcarbonimidoyl]piperidine-4-carboxylic acid?

The InChIKey is XAQFWCZZJCYMNL-MPYZKRFSSA-N. The full InChI is InChI=1S/C31H41F3N6O4S/c1-19-8-6-7-13-40(19)18-24-26(21-9-10-23(44-5)22(16-21)31(32,33)34)37-29(45-24)38-28(43)30(2,3)36-17-25(35-4)39-14-11-20(12-15-39)27(41)42/h9-10,16-17,19-20H,6-8,11-15,18H2,1-5H3,(H,41,42)(H,37,38,43)/b35-25-,36-17+.

What are the key properties of 1-[C-[[1-[[4-[4-methoxy-3-(trifluoromethyl)phenyl]-5-[(2-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]amino]-2-methyl-1-oxopropan-2-yl]iminomethyl]-N-methylcarbonimidoyl]piperidine-4-carboxylic acid?

1-[C-[[1-[[4-[4-methoxy-3-(trifluoromethyl)phenyl]-5-[(2-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]amino]-2-methyl-1-oxopropan-2-yl]iminomethyl]-N-methylcarbonimidoyl]piperidine-4-carboxylic acid has a molecular weight of 650.77 g/mol, XLogP of 5.82, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[C-[[1-[[4-[4-methoxy-3-(trifluoromethyl)phenyl]-5-[(2-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]amino]-2-methyl-1-oxopropan-2-yl]iminomethyl]-N-methylcarbonimidoyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 139438746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).