N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-2-[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]acetamide

C22H20Cl2N4O3S — CID 46468209

IUPACN-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-2-[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]acetamide
SMILESO=C1CN(c2ccc(NC(=O)Cc3csc(COc4ccc(Cl)cc4)n3)cc2Cl)CCN1
InChIInChI=1S/C22H20Cl2N4O3S/c23-14-1-4-17(5-2-14)31-12-22-27-16(13-32-22)10-20(29)26-15-3-6-19(18(24)9-15)28-8-7-25-21(30)11-28/h1-6,9,13H,7-8,10-12H2,(H,25,30)(H,26,29)
InChIKeyAIOUVJHQKVOBIY-UHFFFAOYSA-N
MW491.40 g/mol
LogP4.15
Rot. Bonds7

About N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-2-[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]acetamide

N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-2-[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]acetamide (PubChem CID 46468209) has the molecular formula C22H20Cl2N4O3S and a molecular weight of 491.40 g/mol. Its IUPAC name is N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-2-[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]acetamide.

Molecular Properties

Compound NameN-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-2-[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]acetamide
PubChem CID46468209
Molecular FormulaC22H20Cl2N4O3S
Molecular Weight491.40 g/mol
Exact Mass490.06
IUPAC NameN-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-2-[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]acetamide
SMILESO=C1CN(c2ccc(NC(=O)Cc3csc(COc4ccc(Cl)cc4)n3)cc2Cl)CCN1
InChIInChI=1S/C22H20Cl2N4O3S/c23-14-1-4-17(5-2-14)31-12-22-27-16(13-32-22)10-20(29)26-15-3-6-19(18(24)9-15)28-8-7-25-21(30)11-28/h1-6,9,13H,7-8,10-12H2,(H,25,30)(H,26,29)
InChIKeyAIOUVJHQKVOBIY-UHFFFAOYSA-N
XLogP4.15
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.40
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-2-naphthalen-2-ylacetamide
CID 46435266
2-[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]-N-[3-[(2,5-dioxoimidazolidin-1-yl)methyl]phenyl]acetamide
CID 55617224
2-[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 24524635
2-[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]-N-(4-propylphenyl)acetamide
CID 18231102
ethyl 4-[[2-[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]acetyl]amino]benzoate
CID 27285649
N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-2-(2,3-dihydro-1H-inden-5-yl)acetamide
CID 55763362
2-[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]-N-(4-imidazo[2,1-b][1,3]thiazol-6-ylphenyl)acetamide
CID 24524738
2-[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]-N-(2-phenylpyrimidin-5-yl)acetamide
CID 134009590
N-(3-fluoro-4-methylphenyl)-2-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]acetamide
CID 25488180
2-[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]-N-piperidin-3-ylacetamide;dihydrochloride
CID 119428889
N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]thiophene-3-carboxamide
CID 47045237
1-[[3-[[2-[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]acetyl]amino]phenyl]methyl]pyrrolidine-2-carboxamide
CID 60560364

Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-2-[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]acetamide?
The IUPAC name of N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-2-[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]acetamide (CID 46468209) is N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-2-[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]acetamide.
What is the SMILES notation for N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-2-[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]acetamide?
The canonical SMILES for N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-2-[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]acetamide is O=C1CN(c2ccc(NC(=O)Cc3csc(COc4ccc(Cl)cc4)n3)cc2Cl)CCN1.
What is the InChIKey of N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-2-[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]acetamide?
The InChIKey is AIOUVJHQKVOBIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20Cl2N4O3S/c23-14-1-4-17(5-2-14)31-12-22-27-16(13-32-22)10-20(29)26-15-3-6-19(18(24)9-15)28-8-7-25-21(30)11-28/h1-6,9,13H,7-8,10-12H2,(H,25,30)(H,26,29).
What are the key properties of N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-2-[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]acetamide?
N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-2-[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]acetamide has a molecular weight of 491.40 g/mol, XLogP of 4.15, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-2-[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]acetamide is sourced from PubChem (CID 46468209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).