[4-[2-[1-[5-fluoro-2-(methoxymethoxy)phenyl]-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-3-oxo-1H-isoindol-5-yl]phenyl] piperazine-1-carboxylate

C32H30FN5O6S — CID 175154604

About [4-[2-[1-[5-fluoro-2-(methoxymethoxy)phenyl]-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-3-oxo-1H-isoindol-5-yl]phenyl] piperazine-1-carboxylate

[4-[2-[1-[5-fluoro-2-(methoxymethoxy)phenyl]-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-3-oxo-1H-isoindol-5-yl]phenyl] piperazine-1-carboxylate (PubChem CID 175154604) has the molecular formula C32H30FN5O6S and a molecular weight of 631.69 g/mol. Its IUPAC name is [4-[2-[1-[5-fluoro-2-(methoxymethoxy)phenyl]-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-3-oxo-1H-isoindol-5-yl]phenyl] piperazine-1-carboxylate.

Molecular Properties

• Compound Name: [4-[2-[1-[5-fluoro-2-(methoxymethoxy)phenyl]-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-3-oxo-1H-isoindol-5-yl]phenyl] piperazine-1-carboxylate
• PubChem CID: 175154604
• Molecular Formula: C32H30FN5O6S
• Molecular Weight: 631.69 g/mol
• Exact Mass: 631.19
• IUPAC Name: [4-[2-[1-[5-fluoro-2-(methoxymethoxy)phenyl]-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-3-oxo-1H-isoindol-5-yl]phenyl] piperazine-1-carboxylate
• SMILES: COCOc1ccc(F)cc1C(C(=O)Nc1nccs1)N1Cc2ccc(-c3ccc(OC(=O)N4CCNCC4)cc3)cc2C1=O
• InChI: InChI=1S/C32H30FN5O6S/c1-42-19-43-27-9-6-23(33)17-26(27)28(29(39)36-31-35-12-15-45-31)38-18-22-3-2-21(16-25(22)30(38)40)20-4-7-24(8-5-20)44-32(41)37-13-10-34-11-14-37/h2-9,12,15-17,28,34H,10-11,13-14,18-19H2,1H3,(H,35,36,39)
• InChIKey: PWHPAOGQJGPRNA-UHFFFAOYSA-N
• XLogP: 4.67
• TPSA: 122.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	631.69
LogP ≤ 5	4.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[2-[1-[5-fluoro-2-(methoxymethoxy)phenyl]-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-3-oxo-1H-isoindol-5-yl]phenyl] piperazine-1-carboxylate?

The IUPAC name of [4-[2-[1-[5-fluoro-2-(methoxymethoxy)phenyl]-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-3-oxo-1H-isoindol-5-yl]phenyl] piperazine-1-carboxylate (CID 175154604) is [4-[2-[1-[5-fluoro-2-(methoxymethoxy)phenyl]-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-3-oxo-1H-isoindol-5-yl]phenyl] piperazine-1-carboxylate.

What is the SMILES notation for [4-[2-[1-[5-fluoro-2-(methoxymethoxy)phenyl]-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-3-oxo-1H-isoindol-5-yl]phenyl] piperazine-1-carboxylate?

The canonical SMILES for [4-[2-[1-[5-fluoro-2-(methoxymethoxy)phenyl]-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-3-oxo-1H-isoindol-5-yl]phenyl] piperazine-1-carboxylate is COCOc1ccc(F)cc1C(C(=O)Nc1nccs1)N1Cc2ccc(-c3ccc(OC(=O)N4CCNCC4)cc3)cc2C1=O.

What is the InChIKey of [4-[2-[1-[5-fluoro-2-(methoxymethoxy)phenyl]-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-3-oxo-1H-isoindol-5-yl]phenyl] piperazine-1-carboxylate?

The InChIKey is PWHPAOGQJGPRNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30FN5O6S/c1-42-19-43-27-9-6-23(33)17-26(27)28(29(39)36-31-35-12-15-45-31)38-18-22-3-2-21(16-25(22)30(38)40)20-4-7-24(8-5-20)44-32(41)37-13-10-34-11-14-37/h2-9,12,15-17,28,34H,10-11,13-14,18-19H2,1H3,(H,35,36,39).

What are the key properties of [4-[2-[1-[5-fluoro-2-(methoxymethoxy)phenyl]-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-3-oxo-1H-isoindol-5-yl]phenyl] piperazine-1-carboxylate?

[4-[2-[1-[5-fluoro-2-(methoxymethoxy)phenyl]-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-3-oxo-1H-isoindol-5-yl]phenyl] piperazine-1-carboxylate has a molecular weight of 631.69 g/mol, XLogP of 4.67, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[2-[1-[5-fluoro-2-(methoxymethoxy)phenyl]-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-3-oxo-1H-isoindol-5-yl]phenyl] piperazine-1-carboxylate is sourced from PubChem (CID 175154604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).