3-[(3S)-1-(1,3-benzothiazol-2-yl)piperidin-3-yl]-N-methyl-N-(2-pyridin-2-ylethyl)propanamide

C23H28N4OS — CID 26401309

About 3-[(3S)-1-(1,3-benzothiazol-2-yl)piperidin-3-yl]-N-methyl-N-(2-pyridin-2-ylethyl)propanamide

3-[(3S)-1-(1,3-benzothiazol-2-yl)piperidin-3-yl]-N-methyl-N-(2-pyridin-2-ylethyl)propanamide (PubChem CID 26401309) has the molecular formula C23H28N4OS and a molecular weight of 408.57 g/mol. Its IUPAC name is 3-[(3S)-1-(1,3-benzothiazol-2-yl)piperidin-3-yl]-N-methyl-N-(2-pyridin-2-ylethyl)propanamide.

Molecular Properties

• Compound Name: 3-[(3S)-1-(1,3-benzothiazol-2-yl)piperidin-3-yl]-N-methyl-N-(2-pyridin-2-ylethyl)propanamide
• PubChem CID: 26401309
• Molecular Formula: C23H28N4OS
• Molecular Weight: 408.57 g/mol
• Exact Mass: 408.20
• IUPAC Name: 3-[(3S)-1-(1,3-benzothiazol-2-yl)piperidin-3-yl]-N-methyl-N-(2-pyridin-2-ylethyl)propanamide
• SMILES: CN(CCc1ccccn1)C(=O)CC[C@@H]1CCCN(c2nc3ccccc3s2)C1
• InChI: InChI=1S/C23H28N4OS/c1-26(16-13-19-8-4-5-14-24-19)22(28)12-11-18-7-6-15-27(17-18)23-25-20-9-2-3-10-21(20)29-23/h2-5,8-10,14,18H,6-7,11-13,15-17H2,1H3/t18-/m0/s1
• InChIKey: QBHUHBXQHCZYCS-SFHVURJKSA-N
• XLogP: 4.39
• TPSA: 49.33 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	408.57
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[(3S)-1-(1,3-benzothiazol-2-yl)piperidin-3-yl]-N-methyl-N-(2-pyridin-2-ylethyl)propanamide?

The IUPAC name of 3-[(3S)-1-(1,3-benzothiazol-2-yl)piperidin-3-yl]-N-methyl-N-(2-pyridin-2-ylethyl)propanamide (CID 26401309) is 3-[(3S)-1-(1,3-benzothiazol-2-yl)piperidin-3-yl]-N-methyl-N-(2-pyridin-2-ylethyl)propanamide.

What is the SMILES notation for 3-[(3S)-1-(1,3-benzothiazol-2-yl)piperidin-3-yl]-N-methyl-N-(2-pyridin-2-ylethyl)propanamide?

The canonical SMILES for 3-[(3S)-1-(1,3-benzothiazol-2-yl)piperidin-3-yl]-N-methyl-N-(2-pyridin-2-ylethyl)propanamide is CN(CCc1ccccn1)C(=O)CC[C@@H]1CCCN(c2nc3ccccc3s2)C1.

What is the InChIKey of 3-[(3S)-1-(1,3-benzothiazol-2-yl)piperidin-3-yl]-N-methyl-N-(2-pyridin-2-ylethyl)propanamide?

The InChIKey is QBHUHBXQHCZYCS-SFHVURJKSA-N. The full InChI is InChI=1S/C23H28N4OS/c1-26(16-13-19-8-4-5-14-24-19)22(28)12-11-18-7-6-15-27(17-18)23-25-20-9-2-3-10-21(20)29-23/h2-5,8-10,14,18H,6-7,11-13,15-17H2,1H3/t18-/m0/s1.

What are the key properties of 3-[(3S)-1-(1,3-benzothiazol-2-yl)piperidin-3-yl]-N-methyl-N-(2-pyridin-2-ylethyl)propanamide?

3-[(3S)-1-(1,3-benzothiazol-2-yl)piperidin-3-yl]-N-methyl-N-(2-pyridin-2-ylethyl)propanamide has a molecular weight of 408.57 g/mol, XLogP of 4.39, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3S)-1-(1,3-benzothiazol-2-yl)piperidin-3-yl]-N-methyl-N-(2-pyridin-2-ylethyl)propanamide is sourced from PubChem (CID 26401309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).