1-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamothioyl)-N,N-diethylpiperidine-3-carboxamide

C19H27N3O3S — CID 3785277

IUPAC1-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamothioyl)-N,N-diethylpiperidine-3-carboxamide
SMILESCCN(CC)C(=O)C1CCCN(C(=S)Nc2ccc3c(c2)OCCO3)C1
InChIInChI=1S/C19H27N3O3S/c1-3-21(4-2)18(23)14-6-5-9-22(13-14)19(26)20-15-7-8-16-17(12-15)25-11-10-24-16/h7-8,12,14H,3-6,9-11,13H2,1-2H3,(H,20,26)
InChIKeyOPCHZKQZGFQMTN-UHFFFAOYSA-N
MW377.51 g/mol
LogP2.73
Rot. Bonds4

About 1-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamothioyl)-N,N-diethylpiperidine-3-carboxamide

1-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamothioyl)-N,N-diethylpiperidine-3-carboxamide (PubChem CID 3785277) has the molecular formula C19H27N3O3S and a molecular weight of 377.51 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamothioyl)-N,N-diethylpiperidine-3-carboxamide.

Molecular Properties

Compound Name1-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamothioyl)-N,N-diethylpiperidine-3-carboxamide
PubChem CID3785277
Molecular FormulaC19H27N3O3S
Molecular Weight377.51 g/mol
Exact Mass377.18
IUPAC Name1-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamothioyl)-N,N-diethylpiperidine-3-carboxamide
SMILESCCN(CC)C(=O)C1CCCN(C(=S)Nc2ccc3c(c2)OCCO3)C1
InChIInChI=1S/C19H27N3O3S/c1-3-21(4-2)18(23)14-6-5-9-22(13-14)19(26)20-15-7-8-16-17(12-15)25-11-10-24-16/h7-8,12,14H,3-6,9-11,13H2,1-2H3,(H,20,26)
InChIKeyOPCHZKQZGFQMTN-UHFFFAOYSA-N
XLogP2.73
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.51
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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)pyrrolidine-1-carbothioamide
CID 17375162
(3S)-1-N-[4-[[(3S)-3-(diethylcarbamoyl)piperidine-1-carbonyl]amino]phenyl]-3-N,3-N-diethylpiperidine-1,3-dicarboxamide
CID 40620948
1-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-N,4-N-diethylcyclohexane-1,4-dicarboxamide
CID 109149490
1-N-[3-[[3-(diethylcarbamoyl)piperidine-1-carbonyl]amino]phenyl]-3-N,3-N-diethylpiperidine-1,3-dicarboxamide
CID 3574463
4-acetyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,4-diazepane-1-carbothioamide
CID 3695781
ethyl (3R)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylcarbamoyl)piperidine-1-carboxylate
CID 30806096
1-N-(4-chlorophenyl)-3-N,3-N-diethylpiperidine-1,3-dicarboxamide
CID 3697126
3-N,3-N-diethyl-1-N-(2-methyl-1-benzofuran-5-yl)piperidine-1,3-dicarboxamide
CID 72859203
1-N-(2,1,3-benzothiadiazol-5-yl)-3-N,3-N-diethylpiperidine-1,3-dicarboxamide
CID 2925009
1-[(5-chloro-2-methoxyphenyl)carbamothioyl]-N,N-diethylpiperidine-3-carboxamide
CID 3785342
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)piperidine-1-carboxamide
CID 115578699
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-oxo-3-piperidin-1-ylpropanamide
CID 108942469

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamothioyl)-N,N-diethylpiperidine-3-carboxamide?
The IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamothioyl)-N,N-diethylpiperidine-3-carboxamide (CID 3785277) is 1-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamothioyl)-N,N-diethylpiperidine-3-carboxamide.
What is the SMILES notation for 1-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamothioyl)-N,N-diethylpiperidine-3-carboxamide?
The canonical SMILES for 1-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamothioyl)-N,N-diethylpiperidine-3-carboxamide is CCN(CC)C(=O)C1CCCN(C(=S)Nc2ccc3c(c2)OCCO3)C1.
What is the InChIKey of 1-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamothioyl)-N,N-diethylpiperidine-3-carboxamide?
The InChIKey is OPCHZKQZGFQMTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3O3S/c1-3-21(4-2)18(23)14-6-5-9-22(13-14)19(26)20-15-7-8-16-17(12-15)25-11-10-24-16/h7-8,12,14H,3-6,9-11,13H2,1-2H3,(H,20,26).
What are the key properties of 1-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamothioyl)-N,N-diethylpiperidine-3-carboxamide?
1-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamothioyl)-N,N-diethylpiperidine-3-carboxamide has a molecular weight of 377.51 g/mol, XLogP of 2.73, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamothioyl)-N,N-diethylpiperidine-3-carboxamide is sourced from PubChem (CID 3785277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).