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

C24H29N3O5S — CID 10298968

IUPAC5-[[4-[4-[[(2S)-2-hydroxy-3-(4-hydroxyphenoxy)propyl]amino]piperidin-1-yl]phenyl]methyl]-1,3-thiazolidine-2,4-dione
SMILESO=C1NC(=O)C(Cc2ccc(N3CCC(NC[C@H](O)COc4ccc(O)cc4)CC3)cc2)S1
InChIInChI=1S/C24H29N3O5S/c28-19-5-7-21(8-6-19)32-15-20(29)14-25-17-9-11-27(12-10-17)18-3-1-16(2-4-18)13-22-23(30)26-24(31)33-22/h1-8,17,20,22,25,28-29H,9-15H2,(H,26,30,31)/t20-,22?/m0/s1
InChIKeyFTNVZLUVDQBQQM-AIBWNMTMSA-N
MW471.58 g/mol
LogP2.28
Rot. Bonds9

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

5-[[4-[4-[[(2S)-2-hydroxy-3-(4-hydroxyphenoxy)propyl]amino]piperidin-1-yl]phenyl]methyl]-1,3-thiazolidine-2,4-dione (PubChem CID 10298968) has the molecular formula C24H29N3O5S and a molecular weight of 471.58 g/mol. Its IUPAC name is 5-[[4-[4-[[(2S)-2-hydroxy-3-(4-hydroxyphenoxy)propyl]amino]piperidin-1-yl]phenyl]methyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name5-[[4-[4-[[(2S)-2-hydroxy-3-(4-hydroxyphenoxy)propyl]amino]piperidin-1-yl]phenyl]methyl]-1,3-thiazolidine-2,4-dione
PubChem CID10298968
Molecular FormulaC24H29N3O5S
Molecular Weight471.58 g/mol
Exact Mass471.18
IUPAC Name5-[[4-[4-[[(2S)-2-hydroxy-3-(4-hydroxyphenoxy)propyl]amino]piperidin-1-yl]phenyl]methyl]-1,3-thiazolidine-2,4-dione
SMILESO=C1NC(=O)C(Cc2ccc(N3CCC(NC[C@H](O)COc4ccc(O)cc4)CC3)cc2)S1
InChIInChI=1S/C24H29N3O5S/c28-19-5-7-21(8-6-19)32-15-20(29)14-25-17-9-11-27(12-10-17)18-3-1-16(2-4-18)13-22-23(30)26-24(31)33-22/h1-8,17,20,22,25,28-29H,9-15H2,(H,26,30,31)/t20-,22?/m0/s1
InChIKeyFTNVZLUVDQBQQM-AIBWNMTMSA-N
XLogP2.28
TPSA111.13 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.58
LogP ≤ 52.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-[4-[[(2S)-2-hydroxy-3-(4-hydroxyphenoxy)propyl]amino]piperidin-1-yl]phenyl]methyl]-1,3-thiazolidine-2,4-dione?
The IUPAC name of 5-[[4-[4-[[(2S)-2-hydroxy-3-(4-hydroxyphenoxy)propyl]amino]piperidin-1-yl]phenyl]methyl]-1,3-thiazolidine-2,4-dione (CID 10298968) is 5-[[4-[4-[[(2S)-2-hydroxy-3-(4-hydroxyphenoxy)propyl]amino]piperidin-1-yl]phenyl]methyl]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for 5-[[4-[4-[[(2S)-2-hydroxy-3-(4-hydroxyphenoxy)propyl]amino]piperidin-1-yl]phenyl]methyl]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 5-[[4-[4-[[(2S)-2-hydroxy-3-(4-hydroxyphenoxy)propyl]amino]piperidin-1-yl]phenyl]methyl]-1,3-thiazolidine-2,4-dione is O=C1NC(=O)C(Cc2ccc(N3CCC(NC[C@H](O)COc4ccc(O)cc4)CC3)cc2)S1.
What is the InChIKey of 5-[[4-[4-[[(2S)-2-hydroxy-3-(4-hydroxyphenoxy)propyl]amino]piperidin-1-yl]phenyl]methyl]-1,3-thiazolidine-2,4-dione?
The InChIKey is FTNVZLUVDQBQQM-AIBWNMTMSA-N. The full InChI is InChI=1S/C24H29N3O5S/c28-19-5-7-21(8-6-19)32-15-20(29)14-25-17-9-11-27(12-10-17)18-3-1-16(2-4-18)13-22-23(30)26-24(31)33-22/h1-8,17,20,22,25,28-29H,9-15H2,(H,26,30,31)/t20-,22?/m0/s1.
What are the key properties of 5-[[4-[4-[[(2S)-2-hydroxy-3-(4-hydroxyphenoxy)propyl]amino]piperidin-1-yl]phenyl]methyl]-1,3-thiazolidine-2,4-dione?
5-[[4-[4-[[(2S)-2-hydroxy-3-(4-hydroxyphenoxy)propyl]amino]piperidin-1-yl]phenyl]methyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 471.58 g/mol, XLogP of 2.28, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[4-[[(2S)-2-hydroxy-3-(4-hydroxyphenoxy)propyl]amino]piperidin-1-yl]phenyl]methyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 10298968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).