S-[4-[[1-(furan-2-carbonyl)piperidine-4-carbonyl]amino]phenyl] N,N-dimethylcarbamothioate

C20H23N3O4S — CID 56529937

IUPACS-[4-[[1-(furan-2-carbonyl)piperidine-4-carbonyl]amino]phenyl] N,N-dimethylcarbamothioate
SMILESCN(C)C(=O)Sc1ccc(NC(=O)C2CCN(C(=O)c3ccco3)CC2)cc1
InChIInChI=1S/C20H23N3O4S/c1-22(2)20(26)28-16-7-5-15(6-8-16)21-18(24)14-9-11-23(12-10-14)19(25)17-4-3-13-27-17/h3-8,13-14H,9-12H2,1-2H3,(H,21,24)
InChIKeyZDHUEFFEVRRVKT-UHFFFAOYSA-N
MW401.49 g/mol
LogP3.54
Rot. Bonds4

About S-[4-[[1-(furan-2-carbonyl)piperidine-4-carbonyl]amino]phenyl] N,N-dimethylcarbamothioate

S-[4-[[1-(furan-2-carbonyl)piperidine-4-carbonyl]amino]phenyl] N,N-dimethylcarbamothioate (PubChem CID 56529937) has the molecular formula C20H23N3O4S and a molecular weight of 401.49 g/mol. Its IUPAC name is S-[4-[[1-(furan-2-carbonyl)piperidine-4-carbonyl]amino]phenyl] N,N-dimethylcarbamothioate.

Molecular Properties

Compound NameS-[4-[[1-(furan-2-carbonyl)piperidine-4-carbonyl]amino]phenyl] N,N-dimethylcarbamothioate
PubChem CID56529937
Molecular FormulaC20H23N3O4S
Molecular Weight401.49 g/mol
Exact Mass401.14
IUPAC NameS-[4-[[1-(furan-2-carbonyl)piperidine-4-carbonyl]amino]phenyl] N,N-dimethylcarbamothioate
SMILESCN(C)C(=O)Sc1ccc(NC(=O)C2CCN(C(=O)c3ccco3)CC2)cc1
InChIInChI=1S/C20H23N3O4S/c1-22(2)20(26)28-16-7-5-15(6-8-16)21-18(24)14-9-11-23(12-10-14)19(25)17-4-3-13-27-17/h3-8,13-14H,9-12H2,1-2H3,(H,21,24)
InChIKeyZDHUEFFEVRRVKT-UHFFFAOYSA-N
XLogP3.54
TPSA82.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.49
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

1-(furan-2-carbonyl)-N-(3-methylsulfanylphenyl)piperidine-4-carboxamide
CID 17432225
1-(furan-2-carbonyl)-N-(4-sulfamoylphenyl)piperidine-4-carboxamide
CID 6497474
N-[4-(2-amino-2-oxoethyl)phenyl]-1-(furan-2-carbonyl)piperidine-4-carboxamide
CID 39279841
N-[4-(cyanomethyl)phenyl]-1-(furan-2-carbonyl)piperidine-4-carboxamide
CID 78813860
N-[4-[4-(furan-2-carbonyl)piperazin-1-yl]phenyl]cyclopropanecarboxamide
CID 112984587
N-[4-(dipropylsulfamoyl)phenyl]-1-(furan-2-carbonyl)piperidine-4-carboxamide
CID 17081719
1-(furan-2-carbonyl)-N-propan-2-ylpiperidine-4-carboxamide
CID 9374659
1-(furan-2-carbonyl)-N-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]piperidine-4-carboxamide
CID 6497485
methyl 2-[[4-[[1-(furan-2-carbonyl)piperidine-4-carbonyl]amino]benzoyl]amino]acetate
CID 46828250
N-[4-(butylsulfamoyl)phenyl]-1-(furan-2-carbonyl)piperidine-4-carboxamide
CID 17081720
1-(furan-3-carbonyl)-N-[4-(furan-2-carbonylamino)phenyl]piperidine-4-carboxamide
CID 55567441
1-(furan-2-carbonyl)-N-[4-(3-oxopiperazin-1-yl)phenyl]piperidine-4-carboxamide
CID 46467939

Frequently Asked Questions

What is the IUPAC name of S-[4-[[1-(furan-2-carbonyl)piperidine-4-carbonyl]amino]phenyl] N,N-dimethylcarbamothioate?
The IUPAC name of S-[4-[[1-(furan-2-carbonyl)piperidine-4-carbonyl]amino]phenyl] N,N-dimethylcarbamothioate (CID 56529937) is S-[4-[[1-(furan-2-carbonyl)piperidine-4-carbonyl]amino]phenyl] N,N-dimethylcarbamothioate.
What is the SMILES notation for S-[4-[[1-(furan-2-carbonyl)piperidine-4-carbonyl]amino]phenyl] N,N-dimethylcarbamothioate?
The canonical SMILES for S-[4-[[1-(furan-2-carbonyl)piperidine-4-carbonyl]amino]phenyl] N,N-dimethylcarbamothioate is CN(C)C(=O)Sc1ccc(NC(=O)C2CCN(C(=O)c3ccco3)CC2)cc1.
What is the InChIKey of S-[4-[[1-(furan-2-carbonyl)piperidine-4-carbonyl]amino]phenyl] N,N-dimethylcarbamothioate?
The InChIKey is ZDHUEFFEVRRVKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O4S/c1-22(2)20(26)28-16-7-5-15(6-8-16)21-18(24)14-9-11-23(12-10-14)19(25)17-4-3-13-27-17/h3-8,13-14H,9-12H2,1-2H3,(H,21,24).
What are the key properties of S-[4-[[1-(furan-2-carbonyl)piperidine-4-carbonyl]amino]phenyl] N,N-dimethylcarbamothioate?
S-[4-[[1-(furan-2-carbonyl)piperidine-4-carbonyl]amino]phenyl] N,N-dimethylcarbamothioate has a molecular weight of 401.49 g/mol, XLogP of 3.54, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-[4-[[1-(furan-2-carbonyl)piperidine-4-carbonyl]amino]phenyl] N,N-dimethylcarbamothioate is sourced from PubChem (CID 56529937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).