3-(1,3-benzodioxol-5-yl)-N-[4-[[(3S,5R)-3,5-dimethylpiperidin-1-yl]methyl]-1,3-thiazol-2-yl]propanamide

C21H27N3O3S — CID 30192815

About 3-(1,3-benzodioxol-5-yl)-N-[4-[[(3S,5R)-3,5-dimethylpiperidin-1-yl]methyl]-1,3-thiazol-2-yl]propanamide

3-(1,3-benzodioxol-5-yl)-N-[4-[[(3S,5R)-3,5-dimethylpiperidin-1-yl]methyl]-1,3-thiazol-2-yl]propanamide (PubChem CID 30192815) has the molecular formula C21H27N3O3S and a molecular weight of 401.53 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-N-[4-[[(3S,5R)-3,5-dimethylpiperidin-1-yl]methyl]-1,3-thiazol-2-yl]propanamide.

Molecular Properties

• Compound Name: 3-(1,3-benzodioxol-5-yl)-N-[4-[[(3S,5R)-3,5-dimethylpiperidin-1-yl]methyl]-1,3-thiazol-2-yl]propanamide
• PubChem CID: 30192815
• Molecular Formula: C21H27N3O3S
• Molecular Weight: 401.53 g/mol
• Exact Mass: 401.18
• IUPAC Name: 3-(1,3-benzodioxol-5-yl)-N-[4-[[(3S,5R)-3,5-dimethylpiperidin-1-yl]methyl]-1,3-thiazol-2-yl]propanamide
• SMILES: C[C@@H]1C[C@H](C)CN(Cc2csc(NC(=O)CCc3ccc4c(c3)OCO4)n2)C1
• InChI: InChI=1S/C21H27N3O3S/c1-14-7-15(2)10-24(9-14)11-17-12-28-21(22-17)23-20(25)6-4-16-3-5-18-19(8-16)27-13-26-18/h3,5,8,12,14-15H,4,6-7,9-11,13H2,1-2H3,(H,22,23,25)/t14-,15+
• InChIKey: DEZZFAKPNUWMMO-GASCZTMLSA-N
• XLogP: 3.92
• TPSA: 63.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	401.53
LogP ≤ 5	3.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-N-[4-[[(3S,5R)-3,5-dimethylpiperidin-1-yl]methyl]-1,3-thiazol-2-yl]propanamide?

The IUPAC name of 3-(1,3-benzodioxol-5-yl)-N-[4-[[(3S,5R)-3,5-dimethylpiperidin-1-yl]methyl]-1,3-thiazol-2-yl]propanamide (CID 30192815) is 3-(1,3-benzodioxol-5-yl)-N-[4-[[(3S,5R)-3,5-dimethylpiperidin-1-yl]methyl]-1,3-thiazol-2-yl]propanamide.

What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-N-[4-[[(3S,5R)-3,5-dimethylpiperidin-1-yl]methyl]-1,3-thiazol-2-yl]propanamide?

The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-N-[4-[[(3S,5R)-3,5-dimethylpiperidin-1-yl]methyl]-1,3-thiazol-2-yl]propanamide is C[C@@H]1C[C@H](C)CN(Cc2csc(NC(=O)CCc3ccc4c(c3)OCO4)n2)C1.

What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-N-[4-[[(3S,5R)-3,5-dimethylpiperidin-1-yl]methyl]-1,3-thiazol-2-yl]propanamide?

The InChIKey is DEZZFAKPNUWMMO-GASCZTMLSA-N. The full InChI is InChI=1S/C21H27N3O3S/c1-14-7-15(2)10-24(9-14)11-17-12-28-21(22-17)23-20(25)6-4-16-3-5-18-19(8-16)27-13-26-18/h3,5,8,12,14-15H,4,6-7,9-11,13H2,1-2H3,(H,22,23,25)/t14-,15+.

What are the key properties of 3-(1,3-benzodioxol-5-yl)-N-[4-[[(3S,5R)-3,5-dimethylpiperidin-1-yl]methyl]-1,3-thiazol-2-yl]propanamide?

3-(1,3-benzodioxol-5-yl)-N-[4-[[(3S,5R)-3,5-dimethylpiperidin-1-yl]methyl]-1,3-thiazol-2-yl]propanamide has a molecular weight of 401.53 g/mol, XLogP of 3.92, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(1,3-benzodioxol-5-yl)-N-[4-[[(3S,5R)-3,5-dimethylpiperidin-1-yl]methyl]-1,3-thiazol-2-yl]propanamide is sourced from PubChem (CID 30192815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).