5-[[3-fluoro-4-[4-[[(2S)-2-hydroxy-3-[(2-oxo-1,3-dihydrobenzimidazol-4-yl)oxy]propyl]amino]piperidin-1-yl]phenyl]methyl]-1,3-thiazolidine-2,4-dione

About 5-[[3-fluoro-4-[4-[[(2S)-2-hydroxy-3-[(2-oxo-1,3-dihydrobenzimidazol-4-yl)oxy]propyl]amino]piperidin-1-yl]phenyl]methyl]-1,3-thiazolidine-2,4-dione

5-[[3-fluoro-4-[4-[[(2S)-2-hydroxy-3-[(2-oxo-1,3-dihydrobenzimidazol-4-yl)oxy]propyl]amino]piperidin-1-yl]phenyl]methyl]-1,3-thiazolidine-2,4-dione (PubChem CID 10143141) has the molecular formula C25H28FN5O5S and a molecular weight of 529.59 g/mol. Its IUPAC name is 5-[[3-fluoro-4-[4-[[(2S)-2-hydroxy-3-[(2-oxo-1,3-dihydrobenzimidazol-4-yl)oxy]propyl]amino]piperidin-1-yl]phenyl]methyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name	5-[[3-fluoro-4-[4-[[(2S)-2-hydroxy-3-[(2-oxo-1,3-dihydrobenzimidazol-4-yl)oxy]propyl]amino]piperidin-1-yl]phenyl]methyl]-1,3-thiazolidine-2,4-dione
PubChem CID	10143141
Molecular Formula	C25H28FN5O5S
Molecular Weight	529.59 g/mol
Exact Mass	529.18
IUPAC Name	5-[[3-fluoro-4-[4-[[(2S)-2-hydroxy-3-[(2-oxo-1,3-dihydrobenzimidazol-4-yl)oxy]propyl]amino]piperidin-1-yl]phenyl]methyl]-1,3-thiazolidine-2,4-dione
SMILES	O=C1NC(=O)C(Cc2ccc(N3CCC(NC[C@H](O)COc4cccc5[nH]c(=O)[nH]c45)CC3)c(F)c2)S1
InChI	InChI=1S/C25H28FN5O5S/c26-17-10-14(11-21-23(33)30-25(35)37-21)4-5-19(17)31-8-6-15(7-9-31)27-12-16(32)13-36-20-3-1-2-18-22(20)29-24(34)28-18/h1-5,10,15-16,21,27,32H,6-9,11-13H2,(H2,28,29,34)(H,30,33,35)/t16-,21?/m0/s1
InChIKey	NMQAWXIGRYRTNC-BJQOMGFOSA-N
XLogP	1.89
TPSA	139.55 Å²
H-Bond Donors	5
H-Bond Acceptors	8
Rotatable Bonds	9
Heavy Atoms	37
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.59
LogP ≤ 5	1.89
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 5-[[3-fluoro-4-[4-[[(2S)-2-hydroxy-3-[(2-oxo-1,3-dihydrobenzimidazol-4-yl)oxy]propyl]amino]piperidin-1-yl]phenyl]methyl]-1,3-thiazolidine-2,4-dione?

The IUPAC name of 5-[[3-fluoro-4-[4-[[(2S)-2-hydroxy-3-[(2-oxo-1,3-dihydrobenzimidazol-4-yl)oxy]propyl]amino]piperidin-1-yl]phenyl]methyl]-1,3-thiazolidine-2,4-dione (CID 10143141) is 5-[[3-fluoro-4-[4-[[(2S)-2-hydroxy-3-[(2-oxo-1,3-dihydrobenzimidazol-4-yl)oxy]propyl]amino]piperidin-1-yl]phenyl]methyl]-1,3-thiazolidine-2,4-dione.

What is the SMILES notation for 5-[[3-fluoro-4-[4-[[(2S)-2-hydroxy-3-[(2-oxo-1,3-dihydrobenzimidazol-4-yl)oxy]propyl]amino]piperidin-1-yl]phenyl]methyl]-1,3-thiazolidine-2,4-dione?

The canonical SMILES for 5-[[3-fluoro-4-[4-[[(2S)-2-hydroxy-3-[(2-oxo-1,3-dihydrobenzimidazol-4-yl)oxy]propyl]amino]piperidin-1-yl]phenyl]methyl]-1,3-thiazolidine-2,4-dione is O=C1NC(=O)C(Cc2ccc(N3CCC(NC[C@H](O)COc4cccc5[nH]c(=O)[nH]c45)CC3)c(F)c2)S1.

What is the InChIKey of 5-[[3-fluoro-4-[4-[[(2S)-2-hydroxy-3-[(2-oxo-1,3-dihydrobenzimidazol-4-yl)oxy]propyl]amino]piperidin-1-yl]phenyl]methyl]-1,3-thiazolidine-2,4-dione?

The InChIKey is NMQAWXIGRYRTNC-BJQOMGFOSA-N. The full InChI is InChI=1S/C25H28FN5O5S/c26-17-10-14(11-21-23(33)30-25(35)37-21)4-5-19(17)31-8-6-15(7-9-31)27-12-16(32)13-36-20-3-1-2-18-22(20)29-24(34)28-18/h1-5,10,15-16,21,27,32H,6-9,11-13H2,(H2,28,29,34)(H,30,33,35)/t16-,21?/m0/s1.

What are the key properties of 5-[[3-fluoro-4-[4-[[(2S)-2-hydroxy-3-[(2-oxo-1,3-dihydrobenzimidazol-4-yl)oxy]propyl]amino]piperidin-1-yl]phenyl]methyl]-1,3-thiazolidine-2,4-dione?

5-[[3-fluoro-4-[4-[[(2S)-2-hydroxy-3-[(2-oxo-1,3-dihydrobenzimidazol-4-yl)oxy]propyl]amino]piperidin-1-yl]phenyl]methyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 529.59 g/mol, XLogP of 1.89, 9 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[3-fluoro-4-[4-[[(2S)-2-hydroxy-3-[(2-oxo-1,3-dihydrobenzimidazol-4-yl)oxy]propyl]amino]piperidin-1-yl]phenyl]methyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 10143141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).