3-[(3R)-1-(1,3-benzothiazol-2-yl)piperidin-3-yl]-N-(4-methoxy-2-methylphenyl)propanamide

C23H27N3O2S — CID 25480023

About 3-[(3R)-1-(1,3-benzothiazol-2-yl)piperidin-3-yl]-N-(4-methoxy-2-methylphenyl)propanamide

3-[(3R)-1-(1,3-benzothiazol-2-yl)piperidin-3-yl]-N-(4-methoxy-2-methylphenyl)propanamide (PubChem CID 25480023) has the molecular formula C23H27N3O2S and a molecular weight of 409.56 g/mol. Its IUPAC name is 3-[(3R)-1-(1,3-benzothiazol-2-yl)piperidin-3-yl]-N-(4-methoxy-2-methylphenyl)propanamide.

Molecular Properties

• Compound Name: 3-[(3R)-1-(1,3-benzothiazol-2-yl)piperidin-3-yl]-N-(4-methoxy-2-methylphenyl)propanamide
• PubChem CID: 25480023
• Molecular Formula: C23H27N3O2S
• Molecular Weight: 409.56 g/mol
• Exact Mass: 409.18
• IUPAC Name: 3-[(3R)-1-(1,3-benzothiazol-2-yl)piperidin-3-yl]-N-(4-methoxy-2-methylphenyl)propanamide
• SMILES: COc1ccc(NC(=O)CC[C@H]2CCCN(c3nc4ccccc4s3)C2)c(C)c1
• InChI: InChI=1S/C23H27N3O2S/c1-16-14-18(28-2)10-11-19(16)24-22(27)12-9-17-6-5-13-26(15-17)23-25-20-7-3-4-8-21(20)29-23/h3-4,7-8,10-11,14,17H,5-6,9,12-13,15H2,1-2H3,(H,24,27)/t17-/m1/s1
• InChIKey: SOMBTTWVWJVTIR-QGZVFWFLSA-N
• XLogP: 5.25
• TPSA: 54.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	409.56
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[(3R)-1-(1,3-benzothiazol-2-yl)piperidin-3-yl]-N-(4-methoxy-2-methylphenyl)propanamide?

The IUPAC name of 3-[(3R)-1-(1,3-benzothiazol-2-yl)piperidin-3-yl]-N-(4-methoxy-2-methylphenyl)propanamide (CID 25480023) is 3-[(3R)-1-(1,3-benzothiazol-2-yl)piperidin-3-yl]-N-(4-methoxy-2-methylphenyl)propanamide.

What is the SMILES notation for 3-[(3R)-1-(1,3-benzothiazol-2-yl)piperidin-3-yl]-N-(4-methoxy-2-methylphenyl)propanamide?

The canonical SMILES for 3-[(3R)-1-(1,3-benzothiazol-2-yl)piperidin-3-yl]-N-(4-methoxy-2-methylphenyl)propanamide is COc1ccc(NC(=O)CC[C@H]2CCCN(c3nc4ccccc4s3)C2)c(C)c1.

What is the InChIKey of 3-[(3R)-1-(1,3-benzothiazol-2-yl)piperidin-3-yl]-N-(4-methoxy-2-methylphenyl)propanamide?

The InChIKey is SOMBTTWVWJVTIR-QGZVFWFLSA-N. The full InChI is InChI=1S/C23H27N3O2S/c1-16-14-18(28-2)10-11-19(16)24-22(27)12-9-17-6-5-13-26(15-17)23-25-20-7-3-4-8-21(20)29-23/h3-4,7-8,10-11,14,17H,5-6,9,12-13,15H2,1-2H3,(H,24,27)/t17-/m1/s1.

What are the key properties of 3-[(3R)-1-(1,3-benzothiazol-2-yl)piperidin-3-yl]-N-(4-methoxy-2-methylphenyl)propanamide?

3-[(3R)-1-(1,3-benzothiazol-2-yl)piperidin-3-yl]-N-(4-methoxy-2-methylphenyl)propanamide has a molecular weight of 409.56 g/mol, XLogP of 5.25, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3R)-1-(1,3-benzothiazol-2-yl)piperidin-3-yl]-N-(4-methoxy-2-methylphenyl)propanamide is sourced from PubChem (CID 25480023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).