5-[[2-[4-(4-aminobutanoyl)piperazin-1-yl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione;hydrochloride

C18H23ClN4O3S — CID 173069406

IUPAC5-[[2-[4-(4-aminobutanoyl)piperazin-1-yl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione;hydrochloride
SMILESCl.NCCCC(=O)N1CCN(c2ccccc2C=C2SC(=O)NC2=O)CC1
InChIInChI=1S/C18H22N4O3S.ClH/c19-7-3-6-16(23)22-10-8-21(9-11-22)14-5-2-1-4-13(14)12-15-17(24)20-18(25)26-15;/h1-2,4-5,12H,3,6-11,19H2,(H,20,24,25);1H
InChIKeyJGHKMXWJHGYNFV-UHFFFAOYSA-N
MW410.93 g/mol
LogP1.82
Rot. Bonds5

About 5-[[2-[4-(4-aminobutanoyl)piperazin-1-yl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione;hydrochloride

5-[[2-[4-(4-aminobutanoyl)piperazin-1-yl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione;hydrochloride (PubChem CID 173069406) has the molecular formula C18H23ClN4O3S and a molecular weight of 410.93 g/mol. Its IUPAC name is 5-[[2-[4-(4-aminobutanoyl)piperazin-1-yl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione;hydrochloride.

Molecular Properties

Compound Name5-[[2-[4-(4-aminobutanoyl)piperazin-1-yl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione;hydrochloride
PubChem CID173069406
Molecular FormulaC18H23ClN4O3S
Molecular Weight410.93 g/mol
Exact Mass410.12
IUPAC Name5-[[2-[4-(4-aminobutanoyl)piperazin-1-yl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione;hydrochloride
SMILESCl.NCCCC(=O)N1CCN(c2ccccc2C=C2SC(=O)NC2=O)CC1
InChIInChI=1S/C18H22N4O3S.ClH/c19-7-3-6-16(23)22-10-8-21(9-11-22)14-5-2-1-4-13(14)12-15-17(24)20-18(25)26-15;/h1-2,4-5,12H,3,6-11,19H2,(H,20,24,25);1H
InChIKeyJGHKMXWJHGYNFV-UHFFFAOYSA-N
XLogP1.82
TPSA95.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.93
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', '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-(4-aminobutanoyl)piperazin-1-yl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione;hydrochloride?
The IUPAC name of 5-[[2-[4-(4-aminobutanoyl)piperazin-1-yl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione;hydrochloride (CID 173069406) is 5-[[2-[4-(4-aminobutanoyl)piperazin-1-yl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione;hydrochloride.
What is the SMILES notation for 5-[[2-[4-(4-aminobutanoyl)piperazin-1-yl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione;hydrochloride?
The canonical SMILES for 5-[[2-[4-(4-aminobutanoyl)piperazin-1-yl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione;hydrochloride is Cl.NCCCC(=O)N1CCN(c2ccccc2C=C2SC(=O)NC2=O)CC1.
What is the InChIKey of 5-[[2-[4-(4-aminobutanoyl)piperazin-1-yl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione;hydrochloride?
The InChIKey is JGHKMXWJHGYNFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O3S.ClH/c19-7-3-6-16(23)22-10-8-21(9-11-22)14-5-2-1-4-13(14)12-15-17(24)20-18(25)26-15;/h1-2,4-5,12H,3,6-11,19H2,(H,20,24,25);1H.
What are the key properties of 5-[[2-[4-(4-aminobutanoyl)piperazin-1-yl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione;hydrochloride?
5-[[2-[4-(4-aminobutanoyl)piperazin-1-yl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione;hydrochloride has a molecular weight of 410.93 g/mol, XLogP of 1.82, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-[4-(4-aminobutanoyl)piperazin-1-yl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione;hydrochloride is sourced from PubChem (CID 173069406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).