(3S)-1-[2-[(3-fluorophenyl)methyl]-1,3-dioxoisoindol-4-yl]-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidine-3-carboxamide

C27H27FN4O3S — CID 125159114

About (3S)-1-[2-[(3-fluorophenyl)methyl]-1,3-dioxoisoindol-4-yl]-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidine-3-carboxamide

(3S)-1-[2-[(3-fluorophenyl)methyl]-1,3-dioxoisoindol-4-yl]-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidine-3-carboxamide (PubChem CID 125159114) has the molecular formula C27H27FN4O3S and a molecular weight of 506.60 g/mol. Its IUPAC name is (3S)-1-[2-[(3-fluorophenyl)methyl]-1,3-dioxoisoindol-4-yl]-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidine-3-carboxamide.

Molecular Properties

• Compound Name: (3S)-1-[2-[(3-fluorophenyl)methyl]-1,3-dioxoisoindol-4-yl]-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidine-3-carboxamide
• PubChem CID: 125159114
• Molecular Formula: C27H27FN4O3S
• Molecular Weight: 506.60 g/mol
• Exact Mass: 506.18
• IUPAC Name: (3S)-1-[2-[(3-fluorophenyl)methyl]-1,3-dioxoisoindol-4-yl]-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidine-3-carboxamide
• SMILES: Cc1nc(CN(C)C(=O)[C@H]2CCCN(c3cccc4c3C(=O)N(Cc3cccc(F)c3)C4=O)C2)cs1
• InChI: InChI=1S/C27H27FN4O3S/c1-17-29-21(16-36-17)15-30(2)25(33)19-7-5-11-31(14-19)23-10-4-9-22-24(23)27(35)32(26(22)34)13-18-6-3-8-20(28)12-18/h3-4,6,8-10,12,16,19H,5,7,11,13-15H2,1-2H3/t19-/m0/s1
• InChIKey: YZEXGQUKWSONTP-IBGZPJMESA-N
• XLogP: 4.26
• TPSA: 73.82 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.60
LogP ≤ 5	4.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[2-[(3-fluorophenyl)methyl]-1,3-dioxoisoindol-4-yl]-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidine-3-carboxamide?

The IUPAC name of (3S)-1-[2-[(3-fluorophenyl)methyl]-1,3-dioxoisoindol-4-yl]-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidine-3-carboxamide (CID 125159114) is (3S)-1-[2-[(3-fluorophenyl)methyl]-1,3-dioxoisoindol-4-yl]-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidine-3-carboxamide.

What is the SMILES notation for (3S)-1-[2-[(3-fluorophenyl)methyl]-1,3-dioxoisoindol-4-yl]-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidine-3-carboxamide?

The canonical SMILES for (3S)-1-[2-[(3-fluorophenyl)methyl]-1,3-dioxoisoindol-4-yl]-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidine-3-carboxamide is Cc1nc(CN(C)C(=O)[C@H]2CCCN(c3cccc4c3C(=O)N(Cc3cccc(F)c3)C4=O)C2)cs1.

What is the InChIKey of (3S)-1-[2-[(3-fluorophenyl)methyl]-1,3-dioxoisoindol-4-yl]-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidine-3-carboxamide?

The InChIKey is YZEXGQUKWSONTP-IBGZPJMESA-N. The full InChI is InChI=1S/C27H27FN4O3S/c1-17-29-21(16-36-17)15-30(2)25(33)19-7-5-11-31(14-19)23-10-4-9-22-24(23)27(35)32(26(22)34)13-18-6-3-8-20(28)12-18/h3-4,6,8-10,12,16,19H,5,7,11,13-15H2,1-2H3/t19-/m0/s1.

What are the key properties of (3S)-1-[2-[(3-fluorophenyl)methyl]-1,3-dioxoisoindol-4-yl]-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidine-3-carboxamide?

(3S)-1-[2-[(3-fluorophenyl)methyl]-1,3-dioxoisoindol-4-yl]-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidine-3-carboxamide has a molecular weight of 506.60 g/mol, XLogP of 4.26, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-1-[2-[(3-fluorophenyl)methyl]-1,3-dioxoisoindol-4-yl]-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidine-3-carboxamide is sourced from PubChem (CID 125159114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).