(5Z)-5-[[2-[4-(5-aminopentanoyl)-1,4-diazepan-1-yl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione;hydrochloride

C20H27ClN4O3S — CID 87386056

IUPAC(5Z)-5-[[2-[4-(5-aminopentanoyl)-1,4-diazepan-1-yl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione;hydrochloride
SMILESCl.NCCCCC(=O)N1CCCN(c2ccccc2/C=C2\SC(=O)NC2=O)CC1
InChIInChI=1S/C20H26N4O3S.ClH/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;/h1-2,6-7,14H,3-5,8-13,21H2,(H,22,26,27);1H/b17-14-;
InChIKeyCJUZEFBCQHDLSP-SBBUSYCLSA-N
MW438.98 g/mol
LogP2.60
Rot. Bonds6

About (5Z)-5-[[2-[4-(5-aminopentanoyl)-1,4-diazepan-1-yl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione;hydrochloride

(5Z)-5-[[2-[4-(5-aminopentanoyl)-1,4-diazepan-1-yl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione;hydrochloride (PubChem CID 87386056) has the molecular formula C20H27ClN4O3S and a molecular weight of 438.98 g/mol. Its IUPAC name is (5Z)-5-[[2-[4-(5-aminopentanoyl)-1,4-diazepan-1-yl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione;hydrochloride.

Molecular Properties

Compound Name(5Z)-5-[[2-[4-(5-aminopentanoyl)-1,4-diazepan-1-yl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione;hydrochloride
PubChem CID87386056
Molecular FormulaC20H27ClN4O3S
Molecular Weight438.98 g/mol
Exact Mass438.15
IUPAC Name(5Z)-5-[[2-[4-(5-aminopentanoyl)-1,4-diazepan-1-yl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione;hydrochloride
SMILESCl.NCCCCC(=O)N1CCCN(c2ccccc2/C=C2\SC(=O)NC2=O)CC1
InChIInChI=1S/C20H26N4O3S.ClH/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;/h1-2,6-7,14H,3-5,8-13,21H2,(H,22,26,27);1H/b17-14-;
InChIKeyCJUZEFBCQHDLSP-SBBUSYCLSA-N
XLogP2.60
TPSA95.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.98
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze (5Z)-5-[[2-[4-(5-aminopentanoyl)-1,4-diazepan-1-yl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[[2-[4-(5-aminopentanoyl)-1,4-diazepan-1-yl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione;hydrochloride?
The IUPAC name of (5Z)-5-[[2-[4-(5-aminopentanoyl)-1,4-diazepan-1-yl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione;hydrochloride (CID 87386056) is (5Z)-5-[[2-[4-(5-aminopentanoyl)-1,4-diazepan-1-yl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione;hydrochloride.
What is the SMILES notation for (5Z)-5-[[2-[4-(5-aminopentanoyl)-1,4-diazepan-1-yl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione;hydrochloride?
The canonical SMILES for (5Z)-5-[[2-[4-(5-aminopentanoyl)-1,4-diazepan-1-yl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione;hydrochloride is Cl.NCCCCC(=O)N1CCCN(c2ccccc2/C=C2\SC(=O)NC2=O)CC1.
What is the InChIKey of (5Z)-5-[[2-[4-(5-aminopentanoyl)-1,4-diazepan-1-yl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione;hydrochloride?
The InChIKey is CJUZEFBCQHDLSP-SBBUSYCLSA-N. The full InChI is InChI=1S/C20H26N4O3S.ClH/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;/h1-2,6-7,14H,3-5,8-13,21H2,(H,22,26,27);1H/b17-14-;.
What are the key properties of (5Z)-5-[[2-[4-(5-aminopentanoyl)-1,4-diazepan-1-yl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione;hydrochloride?
(5Z)-5-[[2-[4-(5-aminopentanoyl)-1,4-diazepan-1-yl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione;hydrochloride has a molecular weight of 438.98 g/mol, XLogP of 2.60, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[[2-[4-(5-aminopentanoyl)-1,4-diazepan-1-yl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione;hydrochloride is sourced from PubChem (CID 87386056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).