5-[[3-[phenyl-[[(1R)-1-phenylpropyl]amino]methyl]phenyl]methyl]-1,3-thiazolidine-2,4-dione

C26H26N2O2S — CID 139837957

IUPAC5-[[3-[phenyl-[[(1R)-1-phenylpropyl]amino]methyl]phenyl]methyl]-1,3-thiazolidine-2,4-dione
SMILESCC[C@@H](NC(c1ccccc1)c1cccc(CC2SC(=O)NC2=O)c1)c1ccccc1
InChIInChI=1S/C26H26N2O2S/c1-2-22(19-11-5-3-6-12-19)27-24(20-13-7-4-8-14-20)21-15-9-10-18(16-21)17-23-25(29)28-26(30)31-23/h3-16,22-24,27H,2,17H2,1H3,(H,28,29,30)/t22-,23?,24?/m1/s1
InChIKeyDOWJHUWAHAKYKR-ZKMFCFPVSA-N
MW430.57 g/mol
LogP5.41
Rot. Bonds8

About 5-[[3-[phenyl-[[(1R)-1-phenylpropyl]amino]methyl]phenyl]methyl]-1,3-thiazolidine-2,4-dione

5-[[3-[phenyl-[[(1R)-1-phenylpropyl]amino]methyl]phenyl]methyl]-1,3-thiazolidine-2,4-dione (PubChem CID 139837957) has the molecular formula C26H26N2O2S and a molecular weight of 430.57 g/mol. Its IUPAC name is 5-[[3-[phenyl-[[(1R)-1-phenylpropyl]amino]methyl]phenyl]methyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name5-[[3-[phenyl-[[(1R)-1-phenylpropyl]amino]methyl]phenyl]methyl]-1,3-thiazolidine-2,4-dione
PubChem CID139837957
Molecular FormulaC26H26N2O2S
Molecular Weight430.57 g/mol
Exact Mass430.17
IUPAC Name5-[[3-[phenyl-[[(1R)-1-phenylpropyl]amino]methyl]phenyl]methyl]-1,3-thiazolidine-2,4-dione
SMILESCC[C@@H](NC(c1ccccc1)c1cccc(CC2SC(=O)NC2=O)c1)c1ccccc1
InChIInChI=1S/C26H26N2O2S/c1-2-22(19-11-5-3-6-12-19)27-24(20-13-7-4-8-14-20)21-15-9-10-18(16-21)17-23-25(29)28-26(30)31-23/h3-16,22-24,27H,2,17H2,1H3,(H,28,29,30)/t22-,23?,24?/m1/s1
InChIKeyDOWJHUWAHAKYKR-ZKMFCFPVSA-N
XLogP5.41
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.57
LogP ≤ 55.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[[3-[phenyl-[[(1R)-1-phenylpropyl]amino]methyl]phenyl]methyl]-1,3-thiazolidine-2,4-dione?
The IUPAC name of 5-[[3-[phenyl-[[(1R)-1-phenylpropyl]amino]methyl]phenyl]methyl]-1,3-thiazolidine-2,4-dione (CID 139837957) is 5-[[3-[phenyl-[[(1R)-1-phenylpropyl]amino]methyl]phenyl]methyl]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for 5-[[3-[phenyl-[[(1R)-1-phenylpropyl]amino]methyl]phenyl]methyl]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 5-[[3-[phenyl-[[(1R)-1-phenylpropyl]amino]methyl]phenyl]methyl]-1,3-thiazolidine-2,4-dione is CC[C@@H](NC(c1ccccc1)c1cccc(CC2SC(=O)NC2=O)c1)c1ccccc1.
What is the InChIKey of 5-[[3-[phenyl-[[(1R)-1-phenylpropyl]amino]methyl]phenyl]methyl]-1,3-thiazolidine-2,4-dione?
The InChIKey is DOWJHUWAHAKYKR-ZKMFCFPVSA-N. The full InChI is InChI=1S/C26H26N2O2S/c1-2-22(19-11-5-3-6-12-19)27-24(20-13-7-4-8-14-20)21-15-9-10-18(16-21)17-23-25(29)28-26(30)31-23/h3-16,22-24,27H,2,17H2,1H3,(H,28,29,30)/t22-,23?,24?/m1/s1.
What are the key properties of 5-[[3-[phenyl-[[(1R)-1-phenylpropyl]amino]methyl]phenyl]methyl]-1,3-thiazolidine-2,4-dione?
5-[[3-[phenyl-[[(1R)-1-phenylpropyl]amino]methyl]phenyl]methyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 430.57 g/mol, XLogP of 5.41, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-[phenyl-[[(1R)-1-phenylpropyl]amino]methyl]phenyl]methyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 139837957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).