N-(1,3-benzodioxol-5-ylmethyl)-1-(6-ethyl-1,3-benzothiazol-2-yl)piperidine-4-carboxamide

C23H25N3O3S — CID 22422089

About N-(1,3-benzodioxol-5-ylmethyl)-1-(6-ethyl-1,3-benzothiazol-2-yl)piperidine-4-carboxamide

N-(1,3-benzodioxol-5-ylmethyl)-1-(6-ethyl-1,3-benzothiazol-2-yl)piperidine-4-carboxamide (PubChem CID 22422089) has the molecular formula C23H25N3O3S and a molecular weight of 423.54 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-1-(6-ethyl-1,3-benzothiazol-2-yl)piperidine-4-carboxamide.

Molecular Properties

• Compound Name: N-(1,3-benzodioxol-5-ylmethyl)-1-(6-ethyl-1,3-benzothiazol-2-yl)piperidine-4-carboxamide
• PubChem CID: 22422089
• Molecular Formula: C23H25N3O3S
• Molecular Weight: 423.54 g/mol
• Exact Mass: 423.16
• IUPAC Name: N-(1,3-benzodioxol-5-ylmethyl)-1-(6-ethyl-1,3-benzothiazol-2-yl)piperidine-4-carboxamide
• SMILES: CCc1ccc2nc(N3CCC(C(=O)NCc4ccc5c(c4)OCO5)CC3)sc2c1
• InChI: InChI=1S/C23H25N3O3S/c1-2-15-3-5-18-21(12-15)30-23(25-18)26-9-7-17(8-10-26)22(27)24-13-16-4-6-19-20(11-16)29-14-28-19/h3-6,11-12,17H,2,7-10,13-14H2,1H3,(H,24,27)
• InChIKey: XCQCZJUOHAVVJT-UHFFFAOYSA-N
• XLogP: 4.12
• TPSA: 63.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	423.54
LogP ≤ 5	4.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-1-(6-ethyl-1,3-benzothiazol-2-yl)piperidine-4-carboxamide?

The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-1-(6-ethyl-1,3-benzothiazol-2-yl)piperidine-4-carboxamide (CID 22422089) is N-(1,3-benzodioxol-5-ylmethyl)-1-(6-ethyl-1,3-benzothiazol-2-yl)piperidine-4-carboxamide.

What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-1-(6-ethyl-1,3-benzothiazol-2-yl)piperidine-4-carboxamide?

The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-1-(6-ethyl-1,3-benzothiazol-2-yl)piperidine-4-carboxamide is CCc1ccc2nc(N3CCC(C(=O)NCc4ccc5c(c4)OCO5)CC3)sc2c1.

What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-1-(6-ethyl-1,3-benzothiazol-2-yl)piperidine-4-carboxamide?

The InChIKey is XCQCZJUOHAVVJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O3S/c1-2-15-3-5-18-21(12-15)30-23(25-18)26-9-7-17(8-10-26)22(27)24-13-16-4-6-19-20(11-16)29-14-28-19/h3-6,11-12,17H,2,7-10,13-14H2,1H3,(H,24,27).

What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-1-(6-ethyl-1,3-benzothiazol-2-yl)piperidine-4-carboxamide?

N-(1,3-benzodioxol-5-ylmethyl)-1-(6-ethyl-1,3-benzothiazol-2-yl)piperidine-4-carboxamide has a molecular weight of 423.54 g/mol, XLogP of 4.12, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1,3-benzodioxol-5-ylmethyl)-1-(6-ethyl-1,3-benzothiazol-2-yl)piperidine-4-carboxamide is sourced from PubChem (CID 22422089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).