N-[[4-(4-benzoylpiperazin-1-yl)phenyl]carbamothioyl]-2-phenoxyacetamide

C26H26N4O3S — CID 17115946

IUPACN-[[4-(4-benzoylpiperazin-1-yl)phenyl]carbamothioyl]-2-phenoxyacetamide
SMILESO=C(COc1ccccc1)NC(=S)Nc1ccc(N2CCN(C(=O)c3ccccc3)CC2)cc1
InChIInChI=1S/C26H26N4O3S/c31-24(19-33-23-9-5-2-6-10-23)28-26(34)27-21-11-13-22(14-12-21)29-15-17-30(18-16-29)25(32)20-7-3-1-4-8-20/h1-14H,15-19H2,(H2,27,28,31,34)
InChIKeyUUGCHFZRHBWOGF-UHFFFAOYSA-N
MW474.59 g/mol
LogP3.54
Rot. Bonds6

About N-[[4-(4-benzoylpiperazin-1-yl)phenyl]carbamothioyl]-2-phenoxyacetamide

N-[[4-(4-benzoylpiperazin-1-yl)phenyl]carbamothioyl]-2-phenoxyacetamide (PubChem CID 17115946) has the molecular formula C26H26N4O3S and a molecular weight of 474.59 g/mol. Its IUPAC name is N-[[4-(4-benzoylpiperazin-1-yl)phenyl]carbamothioyl]-2-phenoxyacetamide.

Molecular Properties

Compound NameN-[[4-(4-benzoylpiperazin-1-yl)phenyl]carbamothioyl]-2-phenoxyacetamide
PubChem CID17115946
Molecular FormulaC26H26N4O3S
Molecular Weight474.59 g/mol
Exact Mass474.17
IUPAC NameN-[[4-(4-benzoylpiperazin-1-yl)phenyl]carbamothioyl]-2-phenoxyacetamide
SMILESO=C(COc1ccccc1)NC(=S)Nc1ccc(N2CCN(C(=O)c3ccccc3)CC2)cc1
InChIInChI=1S/C26H26N4O3S/c31-24(19-33-23-9-5-2-6-10-23)28-26(34)27-21-11-13-22(14-12-21)29-15-17-30(18-16-29)25(32)20-7-3-1-4-8-20/h1-14H,15-19H2,(H2,27,28,31,34)
InChIKeyUUGCHFZRHBWOGF-UHFFFAOYSA-N
XLogP3.54
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.59
LogP ≤ 53.54
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

N-[[4-(4-benzoylpiperazin-1-yl)phenyl]carbamothioyl]hexanamide
CID 22780944
N-[4-(4-benzoylpiperazin-1-yl)phenyl]-2-(4-tert-butylphenoxy)acetamide
CID 1016330
2-(4-bromophenoxy)-N-[[4-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]acetamide
CID 4306052
2-(4-methylphenoxy)-N-[(4-pyrrolidin-1-ylphenyl)carbamothioyl]acetamide
CID 23740687
N-[[4-(4-benzoylpiperazin-1-yl)phenyl]carbamothioyl]-4-tert-butylbenzamide
CID 17115940
N-[[4-(4-benzoylpiperazin-1-yl)phenyl]carbamothioyl]furan-2-carboxamide
CID 978363
N-[[4-(4-benzoylpiperazin-1-yl)phenyl]carbamothioyl]-3-bromobenzamide
CID 17317366
methyl 4-[(2-phenoxyacetyl)carbamothioylamino]benzoate
CID 692113
4-phenoxy-N-[(4-piperidin-1-ylphenyl)carbamothioyl]butanamide
CID 19188430
N-[[4-[4-(4-methoxybenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-3-propoxybenzamide
CID 17334282
3-butoxy-N-[[4-[4-(4-methoxybenzoyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide
CID 17334277
N-[[3-chloro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]-2-phenoxyacetamide
CID 17116227

Frequently Asked Questions

What is the IUPAC name of N-[[4-(4-benzoylpiperazin-1-yl)phenyl]carbamothioyl]-2-phenoxyacetamide?
The IUPAC name of N-[[4-(4-benzoylpiperazin-1-yl)phenyl]carbamothioyl]-2-phenoxyacetamide (CID 17115946) is N-[[4-(4-benzoylpiperazin-1-yl)phenyl]carbamothioyl]-2-phenoxyacetamide.
What is the SMILES notation for N-[[4-(4-benzoylpiperazin-1-yl)phenyl]carbamothioyl]-2-phenoxyacetamide?
The canonical SMILES for N-[[4-(4-benzoylpiperazin-1-yl)phenyl]carbamothioyl]-2-phenoxyacetamide is O=C(COc1ccccc1)NC(=S)Nc1ccc(N2CCN(C(=O)c3ccccc3)CC2)cc1.
What is the InChIKey of N-[[4-(4-benzoylpiperazin-1-yl)phenyl]carbamothioyl]-2-phenoxyacetamide?
The InChIKey is UUGCHFZRHBWOGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O3S/c31-24(19-33-23-9-5-2-6-10-23)28-26(34)27-21-11-13-22(14-12-21)29-15-17-30(18-16-29)25(32)20-7-3-1-4-8-20/h1-14H,15-19H2,(H2,27,28,31,34).
What are the key properties of N-[[4-(4-benzoylpiperazin-1-yl)phenyl]carbamothioyl]-2-phenoxyacetamide?
N-[[4-(4-benzoylpiperazin-1-yl)phenyl]carbamothioyl]-2-phenoxyacetamide has a molecular weight of 474.59 g/mol, XLogP of 3.54, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(4-benzoylpiperazin-1-yl)phenyl]carbamothioyl]-2-phenoxyacetamide is sourced from PubChem (CID 17115946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).