N-[3-chloro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]-2-(3,4-dimethylphenoxy)acetamide

C25H26ClN3O3S — CID 17118121

IUPACN-[3-chloro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]-2-(3,4-dimethylphenoxy)acetamide
SMILESCc1ccc(OCC(=O)Nc2ccc(N3CCN(C(=O)c4cccs4)CC3)c(Cl)c2)cc1C
InChIInChI=1S/C25H26ClN3O3S/c1-17-5-7-20(14-18(17)2)32-16-24(30)27-19-6-8-22(21(26)15-19)28-9-11-29(12-10-28)25(31)23-4-3-13-33-23/h3-8,13-15H,9-12,16H2,1-2H3,(H,27,30)
InChIKeyMCTTXORZTWTRGD-UHFFFAOYSA-N
MW484.02 g/mol
LogP5.00
Rot. Bonds6

About N-[3-chloro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]-2-(3,4-dimethylphenoxy)acetamide

N-[3-chloro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]-2-(3,4-dimethylphenoxy)acetamide (PubChem CID 17118121) has the molecular formula C25H26ClN3O3S and a molecular weight of 484.02 g/mol. Its IUPAC name is N-[3-chloro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]-2-(3,4-dimethylphenoxy)acetamide.

Molecular Properties

Compound NameN-[3-chloro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]-2-(3,4-dimethylphenoxy)acetamide
PubChem CID17118121
Molecular FormulaC25H26ClN3O3S
Molecular Weight484.02 g/mol
Exact Mass483.14
IUPAC NameN-[3-chloro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]-2-(3,4-dimethylphenoxy)acetamide
SMILESCc1ccc(OCC(=O)Nc2ccc(N3CCN(C(=O)c4cccs4)CC3)c(Cl)c2)cc1C
InChIInChI=1S/C25H26ClN3O3S/c1-17-5-7-20(14-18(17)2)32-16-24(30)27-19-6-8-22(21(26)15-19)28-9-11-29(12-10-28)25(31)23-4-3-13-33-23/h3-8,13-15H,9-12,16H2,1-2H3,(H,27,30)
InChIKeyMCTTXORZTWTRGD-UHFFFAOYSA-N
XLogP5.00
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.02
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]-2-(4-ethylphenoxy)acetamide
CID 2214575
N-[[3-chloro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]-2-phenoxyacetamide
CID 17116227
N-[3-chloro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]hexanamide
CID 5213764
2-(4-chlorophenyl)-N-[3-chloro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]acetamide
CID 2994393
2-(3-methylphenoxy)-N-[4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]acetamide
CID 3371367
N-[4-(4-benzoylpiperazin-1-yl)-3-chlorophenyl]-2-(4-methylphenoxy)acetamide
CID 17111823
N-[3-chloro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]-3,5-dimethylbenzamide
CID 1295105
N-[3-chloro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]-3,4,5-trimethoxybenzamide
CID 4317842
2-(4-chloro-3-methylphenoxy)-N-[3-chloro-4-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]phenyl]acetamide
CID 3343522
2-(4-tert-butylphenoxy)-N-[3-chloro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]-2-methylpropanamide
CID 17336216
N-[3-chloro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]-4-ethylbenzamide
CID 3262820
N-[[3-chloro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]thiophene-2-carboxamide
CID 17116228

Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]-2-(3,4-dimethylphenoxy)acetamide?
The IUPAC name of N-[3-chloro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]-2-(3,4-dimethylphenoxy)acetamide (CID 17118121) is N-[3-chloro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]-2-(3,4-dimethylphenoxy)acetamide.
What is the SMILES notation for N-[3-chloro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]-2-(3,4-dimethylphenoxy)acetamide?
The canonical SMILES for N-[3-chloro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]-2-(3,4-dimethylphenoxy)acetamide is Cc1ccc(OCC(=O)Nc2ccc(N3CCN(C(=O)c4cccs4)CC3)c(Cl)c2)cc1C.
What is the InChIKey of N-[3-chloro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]-2-(3,4-dimethylphenoxy)acetamide?
The InChIKey is MCTTXORZTWTRGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClN3O3S/c1-17-5-7-20(14-18(17)2)32-16-24(30)27-19-6-8-22(21(26)15-19)28-9-11-29(12-10-28)25(31)23-4-3-13-33-23/h3-8,13-15H,9-12,16H2,1-2H3,(H,27,30).
What are the key properties of N-[3-chloro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]-2-(3,4-dimethylphenoxy)acetamide?
N-[3-chloro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]-2-(3,4-dimethylphenoxy)acetamide has a molecular weight of 484.02 g/mol, XLogP of 5.00, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-chloro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]-2-(3,4-dimethylphenoxy)acetamide is sourced from PubChem (CID 17118121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).