5-[[2-[4-(5-aminopentanoyl)-1,4-diazepan-1-yl]phenyl]methyl]-1,3-thiazolidine-2,4-dione

C20H28N4O3S — CID 58423281

IUPAC5-[[2-[4-(5-aminopentanoyl)-1,4-diazepan-1-yl]phenyl]methyl]-1,3-thiazolidine-2,4-dione
SMILESNCCCCC(=O)N1CCCN(c2ccccc2CC2SC(=O)NC2=O)CC1
InChIInChI=1S/C20H28N4O3S/c21-9-4-3-8-18(25)24-11-5-10-23(12-13-24)16-7-2-1-6-15(16)14-17-19(26)22-20(27)28-17/h1-2,6-7,17H,3-5,8-14,21H2,(H,22,26,27)
InChIKeyKLPKVCVBHAXWTI-UHFFFAOYSA-N
MW404.54 g/mol
LogP1.75
Rot. Bonds7

About 5-[[2-[4-(5-aminopentanoyl)-1,4-diazepan-1-yl]phenyl]methyl]-1,3-thiazolidine-2,4-dione

5-[[2-[4-(5-aminopentanoyl)-1,4-diazepan-1-yl]phenyl]methyl]-1,3-thiazolidine-2,4-dione (PubChem CID 58423281) has the molecular formula C20H28N4O3S and a molecular weight of 404.54 g/mol. Its IUPAC name is 5-[[2-[4-(5-aminopentanoyl)-1,4-diazepan-1-yl]phenyl]methyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name5-[[2-[4-(5-aminopentanoyl)-1,4-diazepan-1-yl]phenyl]methyl]-1,3-thiazolidine-2,4-dione
PubChem CID58423281
Molecular FormulaC20H28N4O3S
Molecular Weight404.54 g/mol
Exact Mass404.19
IUPAC Name5-[[2-[4-(5-aminopentanoyl)-1,4-diazepan-1-yl]phenyl]methyl]-1,3-thiazolidine-2,4-dione
SMILESNCCCCC(=O)N1CCCN(c2ccccc2CC2SC(=O)NC2=O)CC1
InChIInChI=1S/C20H28N4O3S/c21-9-4-3-8-18(25)24-11-5-10-23(12-13-24)16-7-2-1-6-15(16)14-17-19(26)22-20(27)28-17/h1-2,6-7,17H,3-5,8-14,21H2,(H,22,26,27)
InChIKeyKLPKVCVBHAXWTI-UHFFFAOYSA-N
XLogP1.75
TPSA95.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.54
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[[2-[4-(5-aminopentanoyl)-1,4-diazepan-1-yl]phenyl]methyl]-1,3-thiazolidine-2,4-dione?
The IUPAC name of 5-[[2-[4-(5-aminopentanoyl)-1,4-diazepan-1-yl]phenyl]methyl]-1,3-thiazolidine-2,4-dione (CID 58423281) is 5-[[2-[4-(5-aminopentanoyl)-1,4-diazepan-1-yl]phenyl]methyl]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for 5-[[2-[4-(5-aminopentanoyl)-1,4-diazepan-1-yl]phenyl]methyl]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 5-[[2-[4-(5-aminopentanoyl)-1,4-diazepan-1-yl]phenyl]methyl]-1,3-thiazolidine-2,4-dione is NCCCCC(=O)N1CCCN(c2ccccc2CC2SC(=O)NC2=O)CC1.
What is the InChIKey of 5-[[2-[4-(5-aminopentanoyl)-1,4-diazepan-1-yl]phenyl]methyl]-1,3-thiazolidine-2,4-dione?
The InChIKey is KLPKVCVBHAXWTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O3S/c21-9-4-3-8-18(25)24-11-5-10-23(12-13-24)16-7-2-1-6-15(16)14-17-19(26)22-20(27)28-17/h1-2,6-7,17H,3-5,8-14,21H2,(H,22,26,27).
What are the key properties of 5-[[2-[4-(5-aminopentanoyl)-1,4-diazepan-1-yl]phenyl]methyl]-1,3-thiazolidine-2,4-dione?
5-[[2-[4-(5-aminopentanoyl)-1,4-diazepan-1-yl]phenyl]methyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 404.54 g/mol, XLogP of 1.75, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-[4-(5-aminopentanoyl)-1,4-diazepan-1-yl]phenyl]methyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 58423281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).