N-[[5-chloro-2-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]-2-(2-methylphenoxy)acetamide

C23H27ClN4O3S — CID 3930296

IUPACN-[[5-chloro-2-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]-2-(2-methylphenoxy)acetamide
SMILESCCC(=O)N1CCN(c2ccc(Cl)cc2NC(=S)NC(=O)COc2ccccc2C)CC1
InChIInChI=1S/C23H27ClN4O3S/c1-3-22(30)28-12-10-27(11-13-28)19-9-8-17(24)14-18(19)25-23(32)26-21(29)15-31-20-7-5-4-6-16(20)2/h4-9,14H,3,10-13,15H2,1-2H3,(H2,25,26,29,32)
InChIKeyDXLQMWKCLFMKOJ-UHFFFAOYSA-N
MW475.01 g/mol
LogP3.60
Rot. Bonds6

About N-[[5-chloro-2-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]-2-(2-methylphenoxy)acetamide

N-[[5-chloro-2-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]-2-(2-methylphenoxy)acetamide (PubChem CID 3930296) has the molecular formula C23H27ClN4O3S and a molecular weight of 475.01 g/mol. Its IUPAC name is N-[[5-chloro-2-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]-2-(2-methylphenoxy)acetamide.

Molecular Properties

Compound NameN-[[5-chloro-2-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]-2-(2-methylphenoxy)acetamide
PubChem CID3930296
Molecular FormulaC23H27ClN4O3S
Molecular Weight475.01 g/mol
Exact Mass474.15
IUPAC NameN-[[5-chloro-2-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]-2-(2-methylphenoxy)acetamide
SMILESCCC(=O)N1CCN(c2ccc(Cl)cc2NC(=S)NC(=O)COc2ccccc2C)CC1
InChIInChI=1S/C23H27ClN4O3S/c1-3-22(30)28-12-10-27(11-13-28)19-9-8-17(24)14-18(19)25-23(32)26-21(29)15-31-20-7-5-4-6-16(20)2/h4-9,14H,3,10-13,15H2,1-2H3,(H2,25,26,29,32)
InChIKeyDXLQMWKCLFMKOJ-UHFFFAOYSA-N
XLogP3.60
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.01
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[[5-chloro-2-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]-3-methylbutanamide
CID 5041577
N-[[2-(4-butanoylpiperazin-1-yl)-5-chlorophenyl]carbamothioyl]propanamide
CID 17091961
N-[2-(4-butanoylpiperazin-1-yl)-5-chlorophenyl]-2-(2,3-dimethylphenoxy)acetamide
CID 17092278
2-bromo-N-[[5-chloro-2-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]benzamide
CID 4291948
N-[[5-chloro-2-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]-4-ethoxybenzamide
CID 3619816
N-[[3-chloro-4-(4-ethylpiperazin-1-yl)phenyl]carbamothioyl]-2-(2-methylphenoxy)acetamide
CID 17110226
N-[5-chloro-2-(4-propanoylpiperazin-1-yl)phenyl]-2-(2,4,6-trichloro-3,5-dimethylphenoxy)acetamide
CID 17319255
N-[[5-chloro-2-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]-3-phenylmethoxybenzamide
CID 3590129
N-[[5-chloro-2-[4-(2-fluorobenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-2-phenoxyacetamide
CID 43913581
N-[[5-chloro-2-[4-(2-fluorobenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-2-(3-methylphenoxy)acetamide
CID 43914288
5-(3-chloro-4-methylphenyl)-N-[[5-chloro-2-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]furan-2-carboxamide
CID 5233730
N-[[2-(4-butanoylpiperazin-1-yl)-5-chlorophenyl]carbamothioyl]-3,5-dichloro-4-methoxybenzamide
CID 17091941

Frequently Asked Questions

What is the IUPAC name of N-[[5-chloro-2-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]-2-(2-methylphenoxy)acetamide?
The IUPAC name of N-[[5-chloro-2-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]-2-(2-methylphenoxy)acetamide (CID 3930296) is N-[[5-chloro-2-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]-2-(2-methylphenoxy)acetamide.
What is the SMILES notation for N-[[5-chloro-2-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]-2-(2-methylphenoxy)acetamide?
The canonical SMILES for N-[[5-chloro-2-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]-2-(2-methylphenoxy)acetamide is CCC(=O)N1CCN(c2ccc(Cl)cc2NC(=S)NC(=O)COc2ccccc2C)CC1.
What is the InChIKey of N-[[5-chloro-2-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]-2-(2-methylphenoxy)acetamide?
The InChIKey is DXLQMWKCLFMKOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27ClN4O3S/c1-3-22(30)28-12-10-27(11-13-28)19-9-8-17(24)14-18(19)25-23(32)26-21(29)15-31-20-7-5-4-6-16(20)2/h4-9,14H,3,10-13,15H2,1-2H3,(H2,25,26,29,32).
What are the key properties of N-[[5-chloro-2-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]-2-(2-methylphenoxy)acetamide?
N-[[5-chloro-2-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]-2-(2-methylphenoxy)acetamide has a molecular weight of 475.01 g/mol, XLogP of 3.60, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-chloro-2-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]-2-(2-methylphenoxy)acetamide is sourced from PubChem (CID 3930296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).