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

C21H29N3O4S — CID 3526299

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

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[4-(2-methylpropyl)-2-oxo-1,3-oxazolidin-3-yl]piperidine-1-carbothioamide (PubChem CID 3526299) has the molecular formula C21H29N3O4S and a molecular weight of 419.55 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[4-(2-methylpropyl)-2-oxo-1,3-oxazolidin-3-yl]piperidine-1-carbothioamide.

Molecular Properties

• Compound Name: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[4-(2-methylpropyl)-2-oxo-1,3-oxazolidin-3-yl]piperidine-1-carbothioamide
• PubChem CID: 3526299
• Molecular Formula: C21H29N3O4S
• Molecular Weight: 419.55 g/mol
• Exact Mass: 419.19
• IUPAC Name: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[4-(2-methylpropyl)-2-oxo-1,3-oxazolidin-3-yl]piperidine-1-carbothioamide
• SMILES: CC(C)CC1COC(=O)N1C1CCN(C(=S)Nc2ccc3c(c2)OCCO3)CC1
• InChI: InChI=1S/C21H29N3O4S/c1-14(2)11-17-13-28-21(25)24(17)16-5-7-23(8-6-16)20(29)22-15-3-4-18-19(12-15)27-10-9-26-18/h3-4,12,14,16-17H,5-11,13H2,1-2H3,(H,22,29)
• InChIKey: QNZOKUFCXJBDML-UHFFFAOYSA-N
• XLogP: 3.49
• TPSA: 63.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	419.55
LogP ≤ 5	3.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[4-(2-methylpropyl)-2-oxo-1,3-oxazolidin-3-yl]piperidine-1-carbothioamide?

The IUPAC name of 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) is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[4-(2-methylpropyl)-2-oxo-1,3-oxazolidin-3-yl]piperidine-1-carbothioamide.

What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[4-(2-methylpropyl)-2-oxo-1,3-oxazolidin-3-yl]piperidine-1-carbothioamide?

The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[4-(2-methylpropyl)-2-oxo-1,3-oxazolidin-3-yl]piperidine-1-carbothioamide is CC(C)CC1COC(=O)N1C1CCN(C(=S)Nc2ccc3c(c2)OCCO3)CC1.

What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[4-(2-methylpropyl)-2-oxo-1,3-oxazolidin-3-yl]piperidine-1-carbothioamide?

The InChIKey is QNZOKUFCXJBDML-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O4S/c1-14(2)11-17-13-28-21(25)24(17)16-5-7-23(8-6-16)20(29)22-15-3-4-18-19(12-15)27-10-9-26-18/h3-4,12,14,16-17H,5-11,13H2,1-2H3,(H,22,29).

What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[4-(2-methylpropyl)-2-oxo-1,3-oxazolidin-3-yl]piperidine-1-carbothioamide?

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[4-(2-methylpropyl)-2-oxo-1,3-oxazolidin-3-yl]piperidine-1-carbothioamide has a molecular weight of 419.55 g/mol, XLogP of 3.49, 4 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-[4-(2-methylpropyl)-2-oxo-1,3-oxazolidin-3-yl]piperidine-1-carbothioamide is sourced from PubChem (CID 3526299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).