N-[[4-[4-(furan-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]-2,2-diphenylacetamide

C30H28N4O3S — CID 17317961

IUPACN-[[4-[4-(furan-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]-2,2-diphenylacetamide
SMILESO=C(NC(=S)Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)cc1)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C30H28N4O3S/c35-28(27(22-8-3-1-4-9-22)23-10-5-2-6-11-23)32-30(38)31-24-13-15-25(16-14-24)33-17-19-34(20-18-33)29(36)26-12-7-21-37-26/h1-16,21,27H,17-20H2,(H2,31,32,35,38)
InChIKeyDOZSAPRKHTXGGT-UHFFFAOYSA-N
MW524.65 g/mol
LogP4.89
Rot. Bonds6

About N-[[4-[4-(furan-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]-2,2-diphenylacetamide

N-[[4-[4-(furan-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]-2,2-diphenylacetamide (PubChem CID 17317961) has the molecular formula C30H28N4O3S and a molecular weight of 524.65 g/mol. Its IUPAC name is N-[[4-[4-(furan-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]-2,2-diphenylacetamide.

Molecular Properties

Compound NameN-[[4-[4-(furan-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]-2,2-diphenylacetamide
PubChem CID17317961
Molecular FormulaC30H28N4O3S
Molecular Weight524.65 g/mol
Exact Mass524.19
IUPAC NameN-[[4-[4-(furan-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]-2,2-diphenylacetamide
SMILESO=C(NC(=S)Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)cc1)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C30H28N4O3S/c35-28(27(22-8-3-1-4-9-22)23-10-5-2-6-11-23)32-30(38)31-24-13-15-25(16-14-24)33-17-19-34(20-18-33)29(36)26-12-7-21-37-26/h1-16,21,27H,17-20H2,(H2,31,32,35,38)
InChIKeyDOZSAPRKHTXGGT-UHFFFAOYSA-N
XLogP4.89
TPSA77.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.65
LogP ≤ 54.89
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-(furan-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]acetamide
CID 3775662
N-[[4-(4-benzoylpiperazin-1-yl)phenyl]carbamothioyl]furan-2-carboxamide
CID 978363
4-tert-butyl-N-[[4-[4-(furan-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide
CID 1397200
(E)-N-[[4-[4-(furan-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]-3-(5-phenylfuran-2-yl)prop-2-enamide
CID 17313460
2-(1-adamantyl)-N-[[4-[4-(furan-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]acetamide
CID 17116254
3-chloro-N-[[4-[4-(furan-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]-4-methylbenzamide
CID 1395424
2-bromo-N-[4-[4-(furan-2-carbonyl)piperazin-1-yl]phenyl]benzamide
CID 2231786
N-[[4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]furan-2-carboxamide
CID 1288299
N-[4-[4-(furan-2-carbonyl)piperazin-1-yl]phenyl]cyclopropanecarboxamide
CID 112984587
5-chloro-N-[[4-[4-(furan-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]-2-methoxybenzamide
CID 17358128
2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxo-N-(4-pyrrolidin-1-ylphenyl)acetamide
CID 108986173
3-fluoro-N-[4-[4-(furan-2-carbonyl)piperazin-1-yl]phenyl]benzamide
CID 649966

Frequently Asked Questions

What is the IUPAC name of N-[[4-[4-(furan-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]-2,2-diphenylacetamide?
The IUPAC name of N-[[4-[4-(furan-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]-2,2-diphenylacetamide (CID 17317961) is N-[[4-[4-(furan-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]-2,2-diphenylacetamide.
What is the SMILES notation for N-[[4-[4-(furan-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]-2,2-diphenylacetamide?
The canonical SMILES for N-[[4-[4-(furan-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]-2,2-diphenylacetamide is O=C(NC(=S)Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)cc1)C(c1ccccc1)c1ccccc1.
What is the InChIKey of N-[[4-[4-(furan-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]-2,2-diphenylacetamide?
The InChIKey is DOZSAPRKHTXGGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28N4O3S/c35-28(27(22-8-3-1-4-9-22)23-10-5-2-6-11-23)32-30(38)31-24-13-15-25(16-14-24)33-17-19-34(20-18-33)29(36)26-12-7-21-37-26/h1-16,21,27H,17-20H2,(H2,31,32,35,38).
What are the key properties of N-[[4-[4-(furan-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]-2,2-diphenylacetamide?
N-[[4-[4-(furan-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]-2,2-diphenylacetamide has a molecular weight of 524.65 g/mol, XLogP of 4.89, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[4-(furan-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]-2,2-diphenylacetamide is sourced from PubChem (CID 17317961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).