(3S)-1-[2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1,3-dioxoisoindol-4-yl]-N-[(4-phenyl-1,3-thiazol-2-yl)methyl]piperidine-3-carboxamide

C33H30N4O5S — CID 98212230

About (3S)-1-[2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1,3-dioxoisoindol-4-yl]-N-[(4-phenyl-1,3-thiazol-2-yl)methyl]piperidine-3-carboxamide

(3S)-1-[2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1,3-dioxoisoindol-4-yl]-N-[(4-phenyl-1,3-thiazol-2-yl)methyl]piperidine-3-carboxamide (PubChem CID 98212230) has the molecular formula C33H30N4O5S and a molecular weight of 594.69 g/mol. Its IUPAC name is (3S)-1-[2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1,3-dioxoisoindol-4-yl]-N-[(4-phenyl-1,3-thiazol-2-yl)methyl]piperidine-3-carboxamide.

Molecular Properties

• Compound Name: (3S)-1-[2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1,3-dioxoisoindol-4-yl]-N-[(4-phenyl-1,3-thiazol-2-yl)methyl]piperidine-3-carboxamide
• PubChem CID: 98212230
• Molecular Formula: C33H30N4O5S
• Molecular Weight: 594.69 g/mol
• Exact Mass: 594.19
• IUPAC Name: (3S)-1-[2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1,3-dioxoisoindol-4-yl]-N-[(4-phenyl-1,3-thiazol-2-yl)methyl]piperidine-3-carboxamide
• SMILES: O=C(NCc1nc(-c2ccccc2)cs1)[C@H]1CCCN(c2cccc3c2C(=O)N(C[C@@H]2COc4ccccc4O2)C3=O)C1
• InChI: InChI=1S/C33H30N4O5S/c38-31(34-16-29-35-25(20-43-29)21-8-2-1-3-9-21)22-10-7-15-36(17-22)26-12-6-11-24-30(26)33(40)37(32(24)39)18-23-19-41-27-13-4-5-14-28(27)42-23/h1-6,8-9,11-14,20,22-23H,7,10,15-19H2,(H,34,38)/t22-,23+/m0/s1
• InChIKey: SFKOKJKHLYLBFV-XZOQPEGZSA-N
• XLogP: 4.78
• TPSA: 101.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	594.69
LogP ≤ 5	4.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (3S)-1-[2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1,3-dioxoisoindol-4-yl]-N-[(4-phenyl-1,3-thiazol-2-yl)methyl]piperidine-3-carboxamide (CID 98212230) is (3S)-1-[2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1,3-dioxoisoindol-4-yl]-N-[(4-phenyl-1,3-thiazol-2-yl)methyl]piperidine-3-carboxamide.

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

The canonical SMILES for (3S)-1-[2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1,3-dioxoisoindol-4-yl]-N-[(4-phenyl-1,3-thiazol-2-yl)methyl]piperidine-3-carboxamide is O=C(NCc1nc(-c2ccccc2)cs1)[C@H]1CCCN(c2cccc3c2C(=O)N(C[C@@H]2COc4ccccc4O2)C3=O)C1.

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

The InChIKey is SFKOKJKHLYLBFV-XZOQPEGZSA-N. The full InChI is InChI=1S/C33H30N4O5S/c38-31(34-16-29-35-25(20-43-29)21-8-2-1-3-9-21)22-10-7-15-36(17-22)26-12-6-11-24-30(26)33(40)37(32(24)39)18-23-19-41-27-13-4-5-14-28(27)42-23/h1-6,8-9,11-14,20,22-23H,7,10,15-19H2,(H,34,38)/t22-,23+/m0/s1.

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

(3S)-1-[2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1,3-dioxoisoindol-4-yl]-N-[(4-phenyl-1,3-thiazol-2-yl)methyl]piperidine-3-carboxamide has a molecular weight of 594.69 g/mol, XLogP of 4.78, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-1-[2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1,3-dioxoisoindol-4-yl]-N-[(4-phenyl-1,3-thiazol-2-yl)methyl]piperidine-3-carboxamide is sourced from PubChem (CID 98212230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).