N-[[3-chloro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]-2-phenoxyacetamide

C24H23ClN4O3S2 — CID 17116227

IUPACN-[[3-chloro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]-2-phenoxyacetamide
SMILESO=C(COc1ccccc1)NC(=S)Nc1ccc(N2CCN(C(=O)c3cccs3)CC2)c(Cl)c1
InChIInChI=1S/C24H23ClN4O3S2/c25-19-15-17(26-24(33)27-22(30)16-32-18-5-2-1-3-6-18)8-9-20(19)28-10-12-29(13-11-28)23(31)21-7-4-14-34-21/h1-9,14-15H,10-13,16H2,(H2,26,27,30,33)
InChIKeyHAFQPVYSCLVIGU-UHFFFAOYSA-N
MW515.06 g/mol
LogP4.26
Rot. Bonds6

About N-[[3-chloro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]-2-phenoxyacetamide

N-[[3-chloro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]-2-phenoxyacetamide (PubChem CID 17116227) has the molecular formula C24H23ClN4O3S2 and a molecular weight of 515.06 g/mol. Its IUPAC name is N-[[3-chloro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]-2-phenoxyacetamide.

Molecular Properties

Compound NameN-[[3-chloro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]-2-phenoxyacetamide
PubChem CID17116227
Molecular FormulaC24H23ClN4O3S2
Molecular Weight515.06 g/mol
Exact Mass514.09
IUPAC NameN-[[3-chloro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]-2-phenoxyacetamide
SMILESO=C(COc1ccccc1)NC(=S)Nc1ccc(N2CCN(C(=O)c3cccs3)CC2)c(Cl)c1
InChIInChI=1S/C24H23ClN4O3S2/c25-19-15-17(26-24(33)27-22(30)16-32-18-5-2-1-3-6-18)8-9-20(19)28-10-12-29(13-11-28)23(31)21-7-4-14-34-21/h1-9,14-15H,10-13,16H2,(H2,26,27,30,33)
InChIKeyHAFQPVYSCLVIGU-UHFFFAOYSA-N
XLogP4.26
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.06
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

N-[[3-chloro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]thiophene-2-carboxamide
CID 17116228
N-[[4-(4-butanoylpiperazin-1-yl)-3-chlorophenyl]carbamothioyl]-2-phenoxyacetamide
CID 17116085
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]-4-phenylbenzamide
CID 17317892
N-[3-chloro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]-2-(3,4-dimethylphenoxy)acetamide
CID 17118121
N-[[3-chloro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]-4-methylbenzamide
CID 3450641
2-(4-chlorophenyl)-N-[3-chloro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]acetamide
CID 2994393
5-(3-chlorophenyl)-N-[[3-chloro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]furan-2-carboxamide
CID 17317898
N-[[4-(4-butanoylpiperazin-1-yl)-3-chlorophenyl]carbamothioyl]thiophene-2-carboxamide
CID 2944003
N-[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]-2-phenoxyacetamide
CID 2995302
2-(2-chlorophenoxy)-N-[(3-chloro-4-pyrrolidin-1-ylphenyl)carbamothioyl]acetamide
CID 1324558
N-[3-chloro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]hexanamide
CID 5213764

Frequently Asked Questions

What is the IUPAC name of N-[[3-chloro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]-2-phenoxyacetamide?
The IUPAC name of N-[[3-chloro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]-2-phenoxyacetamide (CID 17116227) is N-[[3-chloro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]-2-phenoxyacetamide.
What is the SMILES notation for N-[[3-chloro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]-2-phenoxyacetamide?
The canonical SMILES for N-[[3-chloro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]-2-phenoxyacetamide is O=C(COc1ccccc1)NC(=S)Nc1ccc(N2CCN(C(=O)c3cccs3)CC2)c(Cl)c1.
What is the InChIKey of N-[[3-chloro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]-2-phenoxyacetamide?
The InChIKey is HAFQPVYSCLVIGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClN4O3S2/c25-19-15-17(26-24(33)27-22(30)16-32-18-5-2-1-3-6-18)8-9-20(19)28-10-12-29(13-11-28)23(31)21-7-4-14-34-21/h1-9,14-15H,10-13,16H2,(H2,26,27,30,33).
What are the key properties of N-[[3-chloro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]-2-phenoxyacetamide?
N-[[3-chloro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]-2-phenoxyacetamide has a molecular weight of 515.06 g/mol, XLogP of 4.26, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-chloro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]-2-phenoxyacetamide is sourced from PubChem (CID 17116227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).