N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(2-oxo-4-phenyl-1,3-oxazolidin-3-yl)piperidine-1-carbothioamide

C23H25N3O4S — CID 3687517

IUPACN-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(2-oxo-4-phenyl-1,3-oxazolidin-3-yl)piperidine-1-carbothioamide
SMILESO=C1OCC(c2ccccc2)N1C1CCN(C(=S)Nc2ccc3c(c2)OCCO3)CC1
InChIInChI=1S/C23H25N3O4S/c27-23-26(19(15-30-23)16-4-2-1-3-5-16)18-8-10-25(11-9-18)22(31)24-17-6-7-20-21(14-17)29-13-12-28-20/h1-7,14,18-19H,8-13,15H2,(H,24,31)
InChIKeyUWRABJFKNFJPIH-UHFFFAOYSA-N
MW439.54 g/mol
LogP3.81
Rot. Bonds3

About N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(2-oxo-4-phenyl-1,3-oxazolidin-3-yl)piperidine-1-carbothioamide

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(2-oxo-4-phenyl-1,3-oxazolidin-3-yl)piperidine-1-carbothioamide (PubChem CID 3687517) has the molecular formula C23H25N3O4S and a molecular weight of 439.54 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(2-oxo-4-phenyl-1,3-oxazolidin-3-yl)piperidine-1-carbothioamide.

Molecular Properties

Compound NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(2-oxo-4-phenyl-1,3-oxazolidin-3-yl)piperidine-1-carbothioamide
PubChem CID3687517
Molecular FormulaC23H25N3O4S
Molecular Weight439.54 g/mol
Exact Mass439.16
IUPAC NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(2-oxo-4-phenyl-1,3-oxazolidin-3-yl)piperidine-1-carbothioamide
SMILESO=C1OCC(c2ccccc2)N1C1CCN(C(=S)Nc2ccc3c(c2)OCCO3)CC1
InChIInChI=1S/C23H25N3O4S/c27-23-26(19(15-30-23)16-4-2-1-3-5-16)18-8-10-25(11-9-18)22(31)24-17-6-7-20-21(14-17)29-13-12-28-20/h1-7,14,18-19H,8-13,15H2,(H,24,31)
InChIKeyUWRABJFKNFJPIH-UHFFFAOYSA-N
XLogP3.81
TPSA63.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.54
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[4-(2-methylpropyl)-2-oxo-1,3-oxazolidin-3-yl]piperidine-1-carbothioamide
CID 3526299
N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidine-1-carbothioamide
CID 17375162
dimethyl 5-[[4-(2-oxo-4-phenyl-1,3-oxazolidin-3-yl)piperidine-1-carbonyl]amino]benzene-1,3-dicarboxylate
CID 3869172
4-acetyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,4-diazepane-1-carbothioamide
CID 3695781
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(oxolane-2-carbonyl)piperazine-1-carbothioamide
CID 3867871
4-[2-oxo-2-[4-[(4R)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]piperidin-1-yl]ethyl]-1,4-benzoxazin-3-one
CID 74228595
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methylsulfonylpiperazine-1-carbothioamide
CID 17375172
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-pyridin-2-ylpiperazine-1-carbothioamide
CID 17375184
3-[1-(5-methylsulfanylthiophene-2-carbonyl)piperidin-4-yl]-4-phenyl-1,3-oxazolidin-2-one
CID 3842799
N-(1,3-benzodioxol-5-yl)-4-phenylpiperazine-1-carbothioamide
CID 978175
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazolidine-3-carbothioamide
CID 23967245
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-phenylthiourea
CID 4591472

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(2-oxo-4-phenyl-1,3-oxazolidin-3-yl)piperidine-1-carbothioamide?
The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(2-oxo-4-phenyl-1,3-oxazolidin-3-yl)piperidine-1-carbothioamide (CID 3687517) is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(2-oxo-4-phenyl-1,3-oxazolidin-3-yl)piperidine-1-carbothioamide.
What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(2-oxo-4-phenyl-1,3-oxazolidin-3-yl)piperidine-1-carbothioamide?
The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(2-oxo-4-phenyl-1,3-oxazolidin-3-yl)piperidine-1-carbothioamide is O=C1OCC(c2ccccc2)N1C1CCN(C(=S)Nc2ccc3c(c2)OCCO3)CC1.
What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(2-oxo-4-phenyl-1,3-oxazolidin-3-yl)piperidine-1-carbothioamide?
The InChIKey is UWRABJFKNFJPIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O4S/c27-23-26(19(15-30-23)16-4-2-1-3-5-16)18-8-10-25(11-9-18)22(31)24-17-6-7-20-21(14-17)29-13-12-28-20/h1-7,14,18-19H,8-13,15H2,(H,24,31).
What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(2-oxo-4-phenyl-1,3-oxazolidin-3-yl)piperidine-1-carbothioamide?
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(2-oxo-4-phenyl-1,3-oxazolidin-3-yl)piperidine-1-carbothioamide has a molecular weight of 439.54 g/mol, XLogP of 3.81, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(2-oxo-4-phenyl-1,3-oxazolidin-3-yl)piperidine-1-carbothioamide is sourced from PubChem (CID 3687517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).