N,N-diethyl-4-hydroxy-3-[(Z)-[2-[4-(2-hydroxyethyl)piperazin-1-yl]-4-oxo-1,3-thiazol-5-ylidene]methyl]benzamide

C21H28N4O4S — CID 143842456

IUPACN,N-diethyl-4-hydroxy-3-[(Z)-[2-[4-(2-hydroxyethyl)piperazin-1-yl]-4-oxo-1,3-thiazol-5-ylidene]methyl]benzamide
SMILESCCN(CC)C(=O)c1ccc(O)c(/C=C2\SC(N3CCN(CCO)CC3)=NC2=O)c1
InChIInChI=1S/C21H28N4O4S/c1-3-24(4-2)20(29)15-5-6-17(27)16(13-15)14-18-19(28)22-21(30-18)25-9-7-23(8-10-25)11-12-26/h5-6,13-14,26-27H,3-4,7-12H2,1-2H3/b18-14-
InChIKeyOWVVTDMTUJJOED-JXAWBTAJSA-N
MW432.55 g/mol
LogP1.45
Rot. Bonds6

About N,N-diethyl-4-hydroxy-3-[(Z)-[2-[4-(2-hydroxyethyl)piperazin-1-yl]-4-oxo-1,3-thiazol-5-ylidene]methyl]benzamide

N,N-diethyl-4-hydroxy-3-[(Z)-[2-[4-(2-hydroxyethyl)piperazin-1-yl]-4-oxo-1,3-thiazol-5-ylidene]methyl]benzamide (PubChem CID 143842456) has the molecular formula C21H28N4O4S and a molecular weight of 432.55 g/mol. Its IUPAC name is N,N-diethyl-4-hydroxy-3-[(Z)-[2-[4-(2-hydroxyethyl)piperazin-1-yl]-4-oxo-1,3-thiazol-5-ylidene]methyl]benzamide.

Molecular Properties

Compound NameN,N-diethyl-4-hydroxy-3-[(Z)-[2-[4-(2-hydroxyethyl)piperazin-1-yl]-4-oxo-1,3-thiazol-5-ylidene]methyl]benzamide
PubChem CID143842456
Molecular FormulaC21H28N4O4S
Molecular Weight432.55 g/mol
Exact Mass432.18
IUPAC NameN,N-diethyl-4-hydroxy-3-[(Z)-[2-[4-(2-hydroxyethyl)piperazin-1-yl]-4-oxo-1,3-thiazol-5-ylidene]methyl]benzamide
SMILESCCN(CC)C(=O)c1ccc(O)c(/C=C2\SC(N3CCN(CCO)CC3)=NC2=O)c1
InChIInChI=1S/C21H28N4O4S/c1-3-24(4-2)20(29)15-5-6-17(27)16(13-15)14-18-19(28)22-21(30-18)25-9-7-23(8-10-25)11-12-26/h5-6,13-14,26-27H,3-4,7-12H2,1-2H3/b18-14-
InChIKeyOWVVTDMTUJJOED-JXAWBTAJSA-N
XLogP1.45
TPSA96.68 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.55
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_B(90)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-4-hydroxy-3-[(Z)-[2-[4-(2-hydroxyethyl)piperazin-1-yl]-4-oxo-1,3-thiazol-5-ylidene]methyl]benzamide?
The IUPAC name of N,N-diethyl-4-hydroxy-3-[(Z)-[2-[4-(2-hydroxyethyl)piperazin-1-yl]-4-oxo-1,3-thiazol-5-ylidene]methyl]benzamide (CID 143842456) is N,N-diethyl-4-hydroxy-3-[(Z)-[2-[4-(2-hydroxyethyl)piperazin-1-yl]-4-oxo-1,3-thiazol-5-ylidene]methyl]benzamide.
What is the SMILES notation for N,N-diethyl-4-hydroxy-3-[(Z)-[2-[4-(2-hydroxyethyl)piperazin-1-yl]-4-oxo-1,3-thiazol-5-ylidene]methyl]benzamide?
The canonical SMILES for N,N-diethyl-4-hydroxy-3-[(Z)-[2-[4-(2-hydroxyethyl)piperazin-1-yl]-4-oxo-1,3-thiazol-5-ylidene]methyl]benzamide is CCN(CC)C(=O)c1ccc(O)c(/C=C2\SC(N3CCN(CCO)CC3)=NC2=O)c1.
What is the InChIKey of N,N-diethyl-4-hydroxy-3-[(Z)-[2-[4-(2-hydroxyethyl)piperazin-1-yl]-4-oxo-1,3-thiazol-5-ylidene]methyl]benzamide?
The InChIKey is OWVVTDMTUJJOED-JXAWBTAJSA-N. The full InChI is InChI=1S/C21H28N4O4S/c1-3-24(4-2)20(29)15-5-6-17(27)16(13-15)14-18-19(28)22-21(30-18)25-9-7-23(8-10-25)11-12-26/h5-6,13-14,26-27H,3-4,7-12H2,1-2H3/b18-14-.
What are the key properties of N,N-diethyl-4-hydroxy-3-[(Z)-[2-[4-(2-hydroxyethyl)piperazin-1-yl]-4-oxo-1,3-thiazol-5-ylidene]methyl]benzamide?
N,N-diethyl-4-hydroxy-3-[(Z)-[2-[4-(2-hydroxyethyl)piperazin-1-yl]-4-oxo-1,3-thiazol-5-ylidene]methyl]benzamide has a molecular weight of 432.55 g/mol, XLogP of 1.45, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-4-hydroxy-3-[(Z)-[2-[4-(2-hydroxyethyl)piperazin-1-yl]-4-oxo-1,3-thiazol-5-ylidene]methyl]benzamide is sourced from PubChem (CID 143842456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).