[4-[[2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoacetyl]amino]phenyl] thiocyanate

C18H16N4O4S — CID 108527865

IUPAC[4-[[2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoacetyl]amino]phenyl] thiocyanate
SMILESN#CSc1ccc(NC(=O)C(=O)N2CCN(C(=O)c3ccco3)CC2)cc1
InChIInChI=1S/C18H16N4O4S/c19-12-27-14-5-3-13(4-6-14)20-16(23)18(25)22-9-7-21(8-10-22)17(24)15-2-1-11-26-15/h1-6,11H,7-10H2,(H,20,23)
InChIKeyMRAFQMRQIZGYCQ-UHFFFAOYSA-N
MW384.42 g/mol
LogP1.78
Rot. Bonds3

About [4-[[2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoacetyl]amino]phenyl] thiocyanate

[4-[[2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoacetyl]amino]phenyl] thiocyanate (PubChem CID 108527865) has the molecular formula C18H16N4O4S and a molecular weight of 384.42 g/mol. Its IUPAC name is [4-[[2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoacetyl]amino]phenyl] thiocyanate.

Molecular Properties

Compound Name[4-[[2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoacetyl]amino]phenyl] thiocyanate
PubChem CID108527865
Molecular FormulaC18H16N4O4S
Molecular Weight384.42 g/mol
Exact Mass384.09
IUPAC Name[4-[[2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoacetyl]amino]phenyl] thiocyanate
SMILESN#CSc1ccc(NC(=O)C(=O)N2CCN(C(=O)c3ccco3)CC2)cc1
InChIInChI=1S/C18H16N4O4S/c19-12-27-14-5-3-13(4-6-14)20-16(23)18(25)22-9-7-21(8-10-22)17(24)15-2-1-11-26-15/h1-6,11H,7-10H2,(H,20,23)
InChIKeyMRAFQMRQIZGYCQ-UHFFFAOYSA-N
XLogP1.78
TPSA106.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.42
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

2-[4-(furan-2-carbonyl)piperazin-1-yl]-N-(4-hydroxyphenyl)-2-oxoacetamide
CID 108502139
N-(4-tert-butylphenyl)-2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoacetamide
CID 108529847
[4-[(2-morpholin-4-yl-2-oxoacetyl)amino]phenyl] thiocyanate
CID 108509738
2-[4-(furan-2-carbonyl)piperazin-1-yl]-N-(4-methoxyphenyl)-2-oxoacetamide
CID 108502696
N-[4-(dimethylamino)phenyl]-2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoacetamide
CID 108527945
2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxo-N-(4-pyrrolidin-1-ylphenyl)acetamide
CID 108986173
2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxo-N-(4-piperidin-1-ylphenyl)acetamide
CID 108527758
2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxo-N-propan-2-ylacetamide
CID 51305621
N-(4-acetylphenyl)-4-(furan-2-carbonyl)piperazine-1-carboxamide
CID 2204977
4-(furan-2-carbonyl)-N-(4-pyrrol-1-ylphenyl)piperazine-1-carboxamide
CID 108886897
N-(2-chloroethyl)-2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoacetamide
CID 108514040
N-(2-cyanophenyl)-4-(furan-2-carbonyl)piperazine-1-carboxamide
CID 2100948

Frequently Asked Questions

What is the IUPAC name of [4-[[2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoacetyl]amino]phenyl] thiocyanate?
The IUPAC name of [4-[[2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoacetyl]amino]phenyl] thiocyanate (CID 108527865) is [4-[[2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoacetyl]amino]phenyl] thiocyanate.
What is the SMILES notation for [4-[[2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoacetyl]amino]phenyl] thiocyanate?
The canonical SMILES for [4-[[2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoacetyl]amino]phenyl] thiocyanate is N#CSc1ccc(NC(=O)C(=O)N2CCN(C(=O)c3ccco3)CC2)cc1.
What is the InChIKey of [4-[[2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoacetyl]amino]phenyl] thiocyanate?
The InChIKey is MRAFQMRQIZGYCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4O4S/c19-12-27-14-5-3-13(4-6-14)20-16(23)18(25)22-9-7-21(8-10-22)17(24)15-2-1-11-26-15/h1-6,11H,7-10H2,(H,20,23).
What are the key properties of [4-[[2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoacetyl]amino]phenyl] thiocyanate?
[4-[[2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoacetyl]amino]phenyl] thiocyanate has a molecular weight of 384.42 g/mol, XLogP of 1.78, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoacetyl]amino]phenyl] thiocyanate is sourced from PubChem (CID 108527865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).