ethyl 1-[4-[2-[[4-(4-amino-2-methylphenyl)-2-methylphenyl]methoxy]-3,5-difluorophenyl]-4,5-dihydro-1,3-thiazol-2-yl]piperidine-4-carboxylate

C32H35F2N3O3S — CID 70233537

About ethyl 1-[4-[2-[[4-(4-amino-2-methylphenyl)-2-methylphenyl]methoxy]-3,5-difluorophenyl]-4,5-dihydro-1,3-thiazol-2-yl]piperidine-4-carboxylate

ethyl 1-[4-[2-[[4-(4-amino-2-methylphenyl)-2-methylphenyl]methoxy]-3,5-difluorophenyl]-4,5-dihydro-1,3-thiazol-2-yl]piperidine-4-carboxylate (PubChem CID 70233537) has the molecular formula C32H35F2N3O3S and a molecular weight of 579.71 g/mol. Its IUPAC name is ethyl 1-[4-[2-[[4-(4-amino-2-methylphenyl)-2-methylphenyl]methoxy]-3,5-difluorophenyl]-4,5-dihydro-1,3-thiazol-2-yl]piperidine-4-carboxylate.

Molecular Properties

• Compound Name: ethyl 1-[4-[2-[[4-(4-amino-2-methylphenyl)-2-methylphenyl]methoxy]-3,5-difluorophenyl]-4,5-dihydro-1,3-thiazol-2-yl]piperidine-4-carboxylate
• PubChem CID: 70233537
• Molecular Formula: C32H35F2N3O3S
• Molecular Weight: 579.71 g/mol
• Exact Mass: 579.24
• IUPAC Name: ethyl 1-[4-[2-[[4-(4-amino-2-methylphenyl)-2-methylphenyl]methoxy]-3,5-difluorophenyl]-4,5-dihydro-1,3-thiazol-2-yl]piperidine-4-carboxylate
• SMILES: CCOC(=O)C1CCN(C2=NC(c3cc(F)cc(F)c3OCc3ccc(-c4ccc(N)cc4C)cc3C)CS2)CC1
• InChI: InChI=1S/C32H35F2N3O3S/c1-4-39-31(38)21-9-11-37(12-10-21)32-36-29(18-41-32)27-15-24(33)16-28(34)30(27)40-17-23-6-5-22(13-19(23)2)26-8-7-25(35)14-20(26)3/h5-8,13-16,21,29H,4,9-12,17-18,35H2,1-3H3
• InChIKey: LOMAXTYONDKRTM-UHFFFAOYSA-N
• XLogP: 6.83
• TPSA: 77.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.71
LogP ≤ 5	6.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[4-[2-[[4-(4-amino-2-methylphenyl)-2-methylphenyl]methoxy]-3,5-difluorophenyl]-4,5-dihydro-1,3-thiazol-2-yl]piperidine-4-carboxylate?

The IUPAC name of ethyl 1-[4-[2-[[4-(4-amino-2-methylphenyl)-2-methylphenyl]methoxy]-3,5-difluorophenyl]-4,5-dihydro-1,3-thiazol-2-yl]piperidine-4-carboxylate (CID 70233537) is ethyl 1-[4-[2-[[4-(4-amino-2-methylphenyl)-2-methylphenyl]methoxy]-3,5-difluorophenyl]-4,5-dihydro-1,3-thiazol-2-yl]piperidine-4-carboxylate.

What is the SMILES notation for ethyl 1-[4-[2-[[4-(4-amino-2-methylphenyl)-2-methylphenyl]methoxy]-3,5-difluorophenyl]-4,5-dihydro-1,3-thiazol-2-yl]piperidine-4-carboxylate?

The canonical SMILES for ethyl 1-[4-[2-[[4-(4-amino-2-methylphenyl)-2-methylphenyl]methoxy]-3,5-difluorophenyl]-4,5-dihydro-1,3-thiazol-2-yl]piperidine-4-carboxylate is CCOC(=O)C1CCN(C2=NC(c3cc(F)cc(F)c3OCc3ccc(-c4ccc(N)cc4C)cc3C)CS2)CC1.

What is the InChIKey of ethyl 1-[4-[2-[[4-(4-amino-2-methylphenyl)-2-methylphenyl]methoxy]-3,5-difluorophenyl]-4,5-dihydro-1,3-thiazol-2-yl]piperidine-4-carboxylate?

The InChIKey is LOMAXTYONDKRTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35F2N3O3S/c1-4-39-31(38)21-9-11-37(12-10-21)32-36-29(18-41-32)27-15-24(33)16-28(34)30(27)40-17-23-6-5-22(13-19(23)2)26-8-7-25(35)14-20(26)3/h5-8,13-16,21,29H,4,9-12,17-18,35H2,1-3H3.

What are the key properties of ethyl 1-[4-[2-[[4-(4-amino-2-methylphenyl)-2-methylphenyl]methoxy]-3,5-difluorophenyl]-4,5-dihydro-1,3-thiazol-2-yl]piperidine-4-carboxylate?

ethyl 1-[4-[2-[[4-(4-amino-2-methylphenyl)-2-methylphenyl]methoxy]-3,5-difluorophenyl]-4,5-dihydro-1,3-thiazol-2-yl]piperidine-4-carboxylate has a molecular weight of 579.71 g/mol, XLogP of 6.83, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 1-[4-[2-[[4-(4-amino-2-methylphenyl)-2-methylphenyl]methoxy]-3,5-difluorophenyl]-4,5-dihydro-1,3-thiazol-2-yl]piperidine-4-carboxylate is sourced from PubChem (CID 70233537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).