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

C24H29N3O4S — CID 10139127

IUPAC5-[[4-[4-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]piperidin-1-yl]phenyl]methyl]-1,3-thiazolidine-2,4-dione
SMILESO=C1NC(=O)C(Cc2ccc(N3CCC(NC[C@H](O)COc4ccccc4)CC3)cc2)S1
InChIInChI=1S/C24H29N3O4S/c28-20(16-31-21-4-2-1-3-5-21)15-25-18-10-12-27(13-11-18)19-8-6-17(7-9-19)14-22-23(29)26-24(30)32-22/h1-9,18,20,22,25,28H,10-16H2,(H,26,29,30)/t20-,22?/m0/s1
InChIKeyPHWRVDBDMGQAGS-AIBWNMTMSA-N
MW455.58 g/mol
LogP2.58
Rot. Bonds9

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

5-[[4-[4-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]piperidin-1-yl]phenyl]methyl]-1,3-thiazolidine-2,4-dione (PubChem CID 10139127) has the molecular formula C24H29N3O4S and a molecular weight of 455.58 g/mol. Its IUPAC name is 5-[[4-[4-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]piperidin-1-yl]phenyl]methyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name5-[[4-[4-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]piperidin-1-yl]phenyl]methyl]-1,3-thiazolidine-2,4-dione
PubChem CID10139127
Molecular FormulaC24H29N3O4S
Molecular Weight455.58 g/mol
Exact Mass455.19
IUPAC Name5-[[4-[4-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]piperidin-1-yl]phenyl]methyl]-1,3-thiazolidine-2,4-dione
SMILESO=C1NC(=O)C(Cc2ccc(N3CCC(NC[C@H](O)COc4ccccc4)CC3)cc2)S1
InChIInChI=1S/C24H29N3O4S/c28-20(16-31-21-4-2-1-3-5-21)15-25-18-10-12-27(13-11-18)19-8-6-17(7-9-19)14-22-23(29)26-24(30)32-22/h1-9,18,20,22,25,28H,10-16H2,(H,26,29,30)/t20-,22?/m0/s1
InChIKeyPHWRVDBDMGQAGS-AIBWNMTMSA-N
XLogP2.58
TPSA90.90 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.58
LogP ≤ 52.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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-phenoxypropyl]amino]piperidin-1-yl]phenyl]methyl]-1,3-thiazolidine-2,4-dione?
The IUPAC name of 5-[[4-[4-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]piperidin-1-yl]phenyl]methyl]-1,3-thiazolidine-2,4-dione (CID 10139127) is 5-[[4-[4-[[(2S)-2-hydroxy-3-phenoxypropyl]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-phenoxypropyl]amino]piperidin-1-yl]phenyl]methyl]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 5-[[4-[4-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]piperidin-1-yl]phenyl]methyl]-1,3-thiazolidine-2,4-dione is O=C1NC(=O)C(Cc2ccc(N3CCC(NC[C@H](O)COc4ccccc4)CC3)cc2)S1.
What is the InChIKey of 5-[[4-[4-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]piperidin-1-yl]phenyl]methyl]-1,3-thiazolidine-2,4-dione?
The InChIKey is PHWRVDBDMGQAGS-AIBWNMTMSA-N. The full InChI is InChI=1S/C24H29N3O4S/c28-20(16-31-21-4-2-1-3-5-21)15-25-18-10-12-27(13-11-18)19-8-6-17(7-9-19)14-22-23(29)26-24(30)32-22/h1-9,18,20,22,25,28H,10-16H2,(H,26,29,30)/t20-,22?/m0/s1.
What are the key properties of 5-[[4-[4-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]piperidin-1-yl]phenyl]methyl]-1,3-thiazolidine-2,4-dione?
5-[[4-[4-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]piperidin-1-yl]phenyl]methyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 455.58 g/mol, XLogP of 2.58, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[4-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]piperidin-1-yl]phenyl]methyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 10139127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).