N-[[3-chloro-4-(4-ethylpiperazin-1-yl)phenyl]carbamothioyl]-2-(2-methylphenoxy)acetamide

C22H27ClN4O2S — CID 17110226

IUPACN-[[3-chloro-4-(4-ethylpiperazin-1-yl)phenyl]carbamothioyl]-2-(2-methylphenoxy)acetamide
SMILESCCN1CCN(c2ccc(NC(=S)NC(=O)COc3ccccc3C)cc2Cl)CC1
InChIInChI=1S/C22H27ClN4O2S/c1-3-26-10-12-27(13-11-26)19-9-8-17(14-18(19)23)24-22(30)25-21(28)15-29-20-7-5-4-6-16(20)2/h4-9,14H,3,10-13,15H2,1-2H3,(H2,24,25,28,30)
InChIKeyGIYTUICEVYJFDX-UHFFFAOYSA-N
MW447.00 g/mol
LogP3.68
Rot. Bonds6

About N-[[3-chloro-4-(4-ethylpiperazin-1-yl)phenyl]carbamothioyl]-2-(2-methylphenoxy)acetamide

N-[[3-chloro-4-(4-ethylpiperazin-1-yl)phenyl]carbamothioyl]-2-(2-methylphenoxy)acetamide (PubChem CID 17110226) has the molecular formula C22H27ClN4O2S and a molecular weight of 447.00 g/mol. Its IUPAC name is N-[[3-chloro-4-(4-ethylpiperazin-1-yl)phenyl]carbamothioyl]-2-(2-methylphenoxy)acetamide.

Molecular Properties

Compound NameN-[[3-chloro-4-(4-ethylpiperazin-1-yl)phenyl]carbamothioyl]-2-(2-methylphenoxy)acetamide
PubChem CID17110226
Molecular FormulaC22H27ClN4O2S
Molecular Weight447.00 g/mol
Exact Mass446.15
IUPAC NameN-[[3-chloro-4-(4-ethylpiperazin-1-yl)phenyl]carbamothioyl]-2-(2-methylphenoxy)acetamide
SMILESCCN1CCN(c2ccc(NC(=S)NC(=O)COc3ccccc3C)cc2Cl)CC1
InChIInChI=1S/C22H27ClN4O2S/c1-3-26-10-12-27(13-11-26)19-9-8-17(14-18(19)23)24-22(30)25-21(28)15-29-20-7-5-4-6-16(20)2/h4-9,14H,3,10-13,15H2,1-2H3,(H2,24,25,28,30)
InChIKeyGIYTUICEVYJFDX-UHFFFAOYSA-N
XLogP3.68
TPSA56.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.00
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(2-chlorophenoxy)-N-[(3-chloro-4-pyrrolidin-1-ylphenyl)carbamothioyl]acetamide
CID 1324558
2-chloro-5-[[2-(2-methylphenoxy)acetyl]carbamothioylamino]benzoic acid
CID 4507057
2-(4-chloro-2-methylphenoxy)-N-[(3-chloro-4-morpholin-4-ylphenyl)carbamothioyl]acetamide
CID 1016468
N-[[3-chloro-4-(4-ethylpiperazin-1-yl)phenyl]carbamothioyl]-2-methylpropanamide
CID 1395560
N-[[4-(4-butanoylpiperazin-1-yl)-3-chlorophenyl]carbamothioyl]-2-phenoxyacetamide
CID 17116085
N-[[5-chloro-2-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]-2-(2-methylphenoxy)acetamide
CID 3930296
N-[[3-chloro-4-(4-ethylpiperazin-1-yl)phenyl]carbamothioyl]naphthalene-1-carboxamide
CID 3879741
2-(1-adamantyl)-N-[[3-chloro-4-(4-ethylpiperazin-1-yl)phenyl]carbamothioyl]acetamide
CID 3893873
N-[[3-chloro-4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]carbamothioyl]butanamide
CID 3633736
4-tert-butyl-N-[[3-chloro-4-(4-ethylpiperazin-1-yl)phenyl]carbamothioyl]benzamide
CID 3991845
2-(2-methylphenoxy)-N-[[4-(4-methylsulfonylpiperazin-1-yl)phenyl]carbamothioyl]acetamide
CID 17110172
5-bromo-N-[[3-chloro-4-(4-ethylpiperazin-1-yl)phenyl]carbamothioyl]-2-methoxybenzamide
CID 4272270

Frequently Asked Questions

What is the IUPAC name of N-[[3-chloro-4-(4-ethylpiperazin-1-yl)phenyl]carbamothioyl]-2-(2-methylphenoxy)acetamide?
The IUPAC name of N-[[3-chloro-4-(4-ethylpiperazin-1-yl)phenyl]carbamothioyl]-2-(2-methylphenoxy)acetamide (CID 17110226) is N-[[3-chloro-4-(4-ethylpiperazin-1-yl)phenyl]carbamothioyl]-2-(2-methylphenoxy)acetamide.
What is the SMILES notation for N-[[3-chloro-4-(4-ethylpiperazin-1-yl)phenyl]carbamothioyl]-2-(2-methylphenoxy)acetamide?
The canonical SMILES for N-[[3-chloro-4-(4-ethylpiperazin-1-yl)phenyl]carbamothioyl]-2-(2-methylphenoxy)acetamide is CCN1CCN(c2ccc(NC(=S)NC(=O)COc3ccccc3C)cc2Cl)CC1.
What is the InChIKey of N-[[3-chloro-4-(4-ethylpiperazin-1-yl)phenyl]carbamothioyl]-2-(2-methylphenoxy)acetamide?
The InChIKey is GIYTUICEVYJFDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClN4O2S/c1-3-26-10-12-27(13-11-26)19-9-8-17(14-18(19)23)24-22(30)25-21(28)15-29-20-7-5-4-6-16(20)2/h4-9,14H,3,10-13,15H2,1-2H3,(H2,24,25,28,30).
What are the key properties of N-[[3-chloro-4-(4-ethylpiperazin-1-yl)phenyl]carbamothioyl]-2-(2-methylphenoxy)acetamide?
N-[[3-chloro-4-(4-ethylpiperazin-1-yl)phenyl]carbamothioyl]-2-(2-methylphenoxy)acetamide has a molecular weight of 447.00 g/mol, XLogP of 3.68, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-chloro-4-(4-ethylpiperazin-1-yl)phenyl]carbamothioyl]-2-(2-methylphenoxy)acetamide is sourced from PubChem (CID 17110226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).