N-[2-[4-[2-[[9-[2,3-difluoro-6-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenoxy]-8-oxononyl]amino]-2-oxoethoxy]-1,3-dioxoisoindol-2-yl]acetyl]propanamide

C37H41F2N5O9S — CID 158556008

About N-[2-[4-[2-[[9-[2,3-difluoro-6-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenoxy]-8-oxononyl]amino]-2-oxoethoxy]-1,3-dioxoisoindol-2-yl]acetyl]propanamide

N-[2-[4-[2-[[9-[2,3-difluoro-6-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenoxy]-8-oxononyl]amino]-2-oxoethoxy]-1,3-dioxoisoindol-2-yl]acetyl]propanamide (PubChem CID 158556008) has the molecular formula C37H41F2N5O9S and a molecular weight of 769.82 g/mol. Its IUPAC name is N-[2-[4-[2-[[9-[2,3-difluoro-6-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenoxy]-8-oxononyl]amino]-2-oxoethoxy]-1,3-dioxoisoindol-2-yl]acetyl]propanamide.

Molecular Properties

• Compound Name: N-[2-[4-[2-[[9-[2,3-difluoro-6-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenoxy]-8-oxononyl]amino]-2-oxoethoxy]-1,3-dioxoisoindol-2-yl]acetyl]propanamide
• PubChem CID: 158556008
• Molecular Formula: C37H41F2N5O9S
• Molecular Weight: 769.82 g/mol
• Exact Mass: 769.26
• IUPAC Name: N-[2-[4-[2-[[9-[2,3-difluoro-6-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenoxy]-8-oxononyl]amino]-2-oxoethoxy]-1,3-dioxoisoindol-2-yl]acetyl]propanamide
• SMILES: CCC(=O)NC(=O)CN1C(=O)c2cccc(OCC(=O)NCCCCCCCC(=O)COc3c(-c4csc(N5CCOCC5)n4)ccc(F)c3F)c2C1=O
• InChI: InChI=1S/C37H41F2N5O9S/c1-2-29(46)42-30(47)19-44-35(49)25-10-8-11-28(32(25)36(44)50)52-21-31(48)40-14-7-5-3-4-6-9-23(45)20-53-34-24(12-13-26(38)33(34)39)27-22-54-37(41-27)43-15-17-51-18-16-43/h8,10-13,22H,2-7,9,14-21H2,1H3,(H,40,48)(H,42,46,47)
• InChIKey: HQHMEDHYJFGNKY-UHFFFAOYSA-N
• XLogP: 4.06
• TPSA: 173.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 19
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	769.82
LogP ≤ 5	4.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[2-[[9-[2,3-difluoro-6-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenoxy]-8-oxononyl]amino]-2-oxoethoxy]-1,3-dioxoisoindol-2-yl]acetyl]propanamide?

The IUPAC name of N-[2-[4-[2-[[9-[2,3-difluoro-6-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenoxy]-8-oxononyl]amino]-2-oxoethoxy]-1,3-dioxoisoindol-2-yl]acetyl]propanamide (CID 158556008) is N-[2-[4-[2-[[9-[2,3-difluoro-6-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenoxy]-8-oxononyl]amino]-2-oxoethoxy]-1,3-dioxoisoindol-2-yl]acetyl]propanamide.

What is the SMILES notation for N-[2-[4-[2-[[9-[2,3-difluoro-6-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenoxy]-8-oxononyl]amino]-2-oxoethoxy]-1,3-dioxoisoindol-2-yl]acetyl]propanamide?

The canonical SMILES for N-[2-[4-[2-[[9-[2,3-difluoro-6-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenoxy]-8-oxononyl]amino]-2-oxoethoxy]-1,3-dioxoisoindol-2-yl]acetyl]propanamide is CCC(=O)NC(=O)CN1C(=O)c2cccc(OCC(=O)NCCCCCCCC(=O)COc3c(-c4csc(N5CCOCC5)n4)ccc(F)c3F)c2C1=O.

What is the InChIKey of N-[2-[4-[2-[[9-[2,3-difluoro-6-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenoxy]-8-oxononyl]amino]-2-oxoethoxy]-1,3-dioxoisoindol-2-yl]acetyl]propanamide?

The InChIKey is HQHMEDHYJFGNKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H41F2N5O9S/c1-2-29(46)42-30(47)19-44-35(49)25-10-8-11-28(32(25)36(44)50)52-21-31(48)40-14-7-5-3-4-6-9-23(45)20-53-34-24(12-13-26(38)33(34)39)27-22-54-37(41-27)43-15-17-51-18-16-43/h8,10-13,22H,2-7,9,14-21H2,1H3,(H,40,48)(H,42,46,47).

What are the key properties of N-[2-[4-[2-[[9-[2,3-difluoro-6-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenoxy]-8-oxononyl]amino]-2-oxoethoxy]-1,3-dioxoisoindol-2-yl]acetyl]propanamide?

N-[2-[4-[2-[[9-[2,3-difluoro-6-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenoxy]-8-oxononyl]amino]-2-oxoethoxy]-1,3-dioxoisoindol-2-yl]acetyl]propanamide has a molecular weight of 769.82 g/mol, XLogP of 4.06, 19 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[4-[2-[[9-[2,3-difluoro-6-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenoxy]-8-oxononyl]amino]-2-oxoethoxy]-1,3-dioxoisoindol-2-yl]acetyl]propanamide is sourced from PubChem (CID 158556008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).