5-[4-(2,5-dichlorophenoxy)anilino]-3-oxo-N'-[2-(3-oxopiperazin-1-yl)ethyl]-1,2-thiazole-4-carboximidamide

C22H22Cl2N6O3S — CID 11613319

IUPAC5-[4-(2,5-dichlorophenoxy)anilino]-3-oxo-N'-[2-(3-oxopiperazin-1-yl)ethyl]-1,2-thiazole-4-carboximidamide
SMILESN/C(=N\CCN1CCNC(=O)C1)c1c(Nc2ccc(Oc3cc(Cl)ccc3Cl)cc2)s[nH]c1=O
InChIInChI=1S/C22H22Cl2N6O3S/c23-13-1-6-16(24)17(11-13)33-15-4-2-14(3-5-15)28-22-19(21(32)29-34-22)20(25)27-8-10-30-9-7-26-18(31)12-30/h1-6,11,28H,7-10,12H2,(H2,25,27)(H,26,31)(H,29,32)
InChIKeyRCKLEHXPUPKIQF-UHFFFAOYSA-N
MW521.43 g/mol
LogP3.42
Rot. Bonds8

About 5-[4-(2,5-dichlorophenoxy)anilino]-3-oxo-N'-[2-(3-oxopiperazin-1-yl)ethyl]-1,2-thiazole-4-carboximidamide

5-[4-(2,5-dichlorophenoxy)anilino]-3-oxo-N'-[2-(3-oxopiperazin-1-yl)ethyl]-1,2-thiazole-4-carboximidamide (PubChem CID 11613319) has the molecular formula C22H22Cl2N6O3S and a molecular weight of 521.43 g/mol. Its IUPAC name is 5-[4-(2,5-dichlorophenoxy)anilino]-3-oxo-N'-[2-(3-oxopiperazin-1-yl)ethyl]-1,2-thiazole-4-carboximidamide.

Molecular Properties

Compound Name5-[4-(2,5-dichlorophenoxy)anilino]-3-oxo-N'-[2-(3-oxopiperazin-1-yl)ethyl]-1,2-thiazole-4-carboximidamide
PubChem CID11613319
Molecular FormulaC22H22Cl2N6O3S
Molecular Weight521.43 g/mol
Exact Mass520.09
IUPAC Name5-[4-(2,5-dichlorophenoxy)anilino]-3-oxo-N'-[2-(3-oxopiperazin-1-yl)ethyl]-1,2-thiazole-4-carboximidamide
SMILESN/C(=N\CCN1CCNC(=O)C1)c1c(Nc2ccc(Oc3cc(Cl)ccc3Cl)cc2)s[nH]c1=O
InChIInChI=1S/C22H22Cl2N6O3S/c23-13-1-6-16(24)17(11-13)33-15-4-2-14(3-5-15)28-22-19(21(32)29-34-22)20(25)27-8-10-30-9-7-26-18(31)12-30/h1-6,11,28H,7-10,12H2,(H2,25,27)(H,26,31)(H,29,32)
InChIKeyRCKLEHXPUPKIQF-UHFFFAOYSA-N
XLogP3.42
TPSA124.84 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.43
LogP ≤ 53.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 5-[4-(2,5-dichlorophenoxy)anilino]-3-oxo-N'-[2-(3-oxopiperazin-1-yl)ethyl]-1,2-thiazole-4-carboximidamide 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 5-[4-(2,5-dichlorophenoxy)anilino]-3-oxo-N'-[2-(3-oxopiperazin-1-yl)ethyl]-1,2-thiazole-4-carboximidamide?
The IUPAC name of 5-[4-(2,5-dichlorophenoxy)anilino]-3-oxo-N'-[2-(3-oxopiperazin-1-yl)ethyl]-1,2-thiazole-4-carboximidamide (CID 11613319) is 5-[4-(2,5-dichlorophenoxy)anilino]-3-oxo-N'-[2-(3-oxopiperazin-1-yl)ethyl]-1,2-thiazole-4-carboximidamide.
What is the SMILES notation for 5-[4-(2,5-dichlorophenoxy)anilino]-3-oxo-N'-[2-(3-oxopiperazin-1-yl)ethyl]-1,2-thiazole-4-carboximidamide?
The canonical SMILES for 5-[4-(2,5-dichlorophenoxy)anilino]-3-oxo-N'-[2-(3-oxopiperazin-1-yl)ethyl]-1,2-thiazole-4-carboximidamide is N/C(=N\CCN1CCNC(=O)C1)c1c(Nc2ccc(Oc3cc(Cl)ccc3Cl)cc2)s[nH]c1=O.
What is the InChIKey of 5-[4-(2,5-dichlorophenoxy)anilino]-3-oxo-N'-[2-(3-oxopiperazin-1-yl)ethyl]-1,2-thiazole-4-carboximidamide?
The InChIKey is RCKLEHXPUPKIQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22Cl2N6O3S/c23-13-1-6-16(24)17(11-13)33-15-4-2-14(3-5-15)28-22-19(21(32)29-34-22)20(25)27-8-10-30-9-7-26-18(31)12-30/h1-6,11,28H,7-10,12H2,(H2,25,27)(H,26,31)(H,29,32).
What are the key properties of 5-[4-(2,5-dichlorophenoxy)anilino]-3-oxo-N'-[2-(3-oxopiperazin-1-yl)ethyl]-1,2-thiazole-4-carboximidamide?
5-[4-(2,5-dichlorophenoxy)anilino]-3-oxo-N'-[2-(3-oxopiperazin-1-yl)ethyl]-1,2-thiazole-4-carboximidamide has a molecular weight of 521.43 g/mol, XLogP of 3.42, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(2,5-dichlorophenoxy)anilino]-3-oxo-N'-[2-(3-oxopiperazin-1-yl)ethyl]-1,2-thiazole-4-carboximidamide is sourced from PubChem (CID 11613319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).