4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-N-(oxolan-2-ylmethyl)piperidine-1-carbothioamide

C20H26N2O4S — CID 3223583

IUPAC4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-N-(oxolan-2-ylmethyl)piperidine-1-carbothioamide
SMILESO=C(c1ccc2c(c1)OCCO2)C1CCN(C(=S)NCC2CCCO2)CC1
InChIInChI=1S/C20H26N2O4S/c23-19(15-3-4-17-18(12-15)26-11-10-25-17)14-5-7-22(8-6-14)20(27)21-13-16-2-1-9-24-16/h3-4,12,14,16H,1-2,5-11,13H2,(H,21,27)
InChIKeyKMNSDGBVICGRJH-UHFFFAOYSA-N
MW390.51 g/mol
LogP2.41
Rot. Bonds4

About 4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-N-(oxolan-2-ylmethyl)piperidine-1-carbothioamide

4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-N-(oxolan-2-ylmethyl)piperidine-1-carbothioamide (PubChem CID 3223583) has the molecular formula C20H26N2O4S and a molecular weight of 390.51 g/mol. Its IUPAC name is 4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-N-(oxolan-2-ylmethyl)piperidine-1-carbothioamide.

Molecular Properties

Compound Name4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-N-(oxolan-2-ylmethyl)piperidine-1-carbothioamide
PubChem CID3223583
Molecular FormulaC20H26N2O4S
Molecular Weight390.51 g/mol
Exact Mass390.16
IUPAC Name4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-N-(oxolan-2-ylmethyl)piperidine-1-carbothioamide
SMILESO=C(c1ccc2c(c1)OCCO2)C1CCN(C(=S)NCC2CCCO2)CC1
InChIInChI=1S/C20H26N2O4S/c23-19(15-3-4-17-18(12-15)26-11-10-25-17)14-5-7-22(8-6-14)20(27)21-13-16-2-1-9-24-16/h3-4,12,14,16H,1-2,5-11,13H2,(H,21,27)
InChIKeyKMNSDGBVICGRJH-UHFFFAOYSA-N
XLogP2.41
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.51
LogP ≤ 52.41
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

4-(4-chlorobenzoyl)-N-(oxolan-2-ylmethyl)piperidine-1-carbothioamide
CID 3223581
2,3-dihydro-1,4-benzodioxin-6-yl-[1-(oxan-2-ylmethyl)piperidin-4-yl]methanone
CID 134051169
cyclobutyl(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanone
CID 43159932
cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methanone
CID 772237
4-(4-acetylphenyl)-N-(oxolan-2-ylmethyl)piperazine-1-carbothioamide
CID 2957974
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[[(2R)-oxolan-2-yl]methyl]urea
CID 27474064
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(oxolan-2-ylmethyl)thiourea
CID 2955102
1-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-1-yl]-2-methylbutan-1-one
CID 51332148
2,3-dihydro-1,4-benzodioxin-6-yl-[1-(5-methylfuran-2-carbonyl)piperidin-4-yl]methanone
CID 33184078
4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-N-[2-(trifluoromethyl)phenyl]piperidine-1-carboxamide
CID 43815916
N-[2-(oxolan-2-ylmethylcarbamoyl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 46542044
4-methyl-N-[[(2S)-oxolan-2-yl]methyl]piperazin-4-ium-1-carbothioamide
CID 7276428

Frequently Asked Questions

What is the IUPAC name of 4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-N-(oxolan-2-ylmethyl)piperidine-1-carbothioamide?
The IUPAC name of 4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-N-(oxolan-2-ylmethyl)piperidine-1-carbothioamide (CID 3223583) is 4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-N-(oxolan-2-ylmethyl)piperidine-1-carbothioamide.
What is the SMILES notation for 4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-N-(oxolan-2-ylmethyl)piperidine-1-carbothioamide?
The canonical SMILES for 4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-N-(oxolan-2-ylmethyl)piperidine-1-carbothioamide is O=C(c1ccc2c(c1)OCCO2)C1CCN(C(=S)NCC2CCCO2)CC1.
What is the InChIKey of 4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-N-(oxolan-2-ylmethyl)piperidine-1-carbothioamide?
The InChIKey is KMNSDGBVICGRJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O4S/c23-19(15-3-4-17-18(12-15)26-11-10-25-17)14-5-7-22(8-6-14)20(27)21-13-16-2-1-9-24-16/h3-4,12,14,16H,1-2,5-11,13H2,(H,21,27).
What are the key properties of 4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-N-(oxolan-2-ylmethyl)piperidine-1-carbothioamide?
4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-N-(oxolan-2-ylmethyl)piperidine-1-carbothioamide has a molecular weight of 390.51 g/mol, XLogP of 2.41, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-N-(oxolan-2-ylmethyl)piperidine-1-carbothioamide is sourced from PubChem (CID 3223583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).