3-[(3S)-1-(2,1,3-benzoxadiazol-5-ylmethyl)piperidin-3-yl]-N-(5-chloro-2-methoxyphenyl)propanamide

C22H25ClN4O3 — CID 26412854

About 3-[(3S)-1-(2,1,3-benzoxadiazol-5-ylmethyl)piperidin-3-yl]-N-(5-chloro-2-methoxyphenyl)propanamide

3-[(3S)-1-(2,1,3-benzoxadiazol-5-ylmethyl)piperidin-3-yl]-N-(5-chloro-2-methoxyphenyl)propanamide (PubChem CID 26412854) has the molecular formula C22H25ClN4O3 and a molecular weight of 428.92 g/mol. Its IUPAC name is 3-[(3S)-1-(2,1,3-benzoxadiazol-5-ylmethyl)piperidin-3-yl]-N-(5-chloro-2-methoxyphenyl)propanamide.

Molecular Properties

• Compound Name: 3-[(3S)-1-(2,1,3-benzoxadiazol-5-ylmethyl)piperidin-3-yl]-N-(5-chloro-2-methoxyphenyl)propanamide
• PubChem CID: 26412854
• Molecular Formula: C22H25ClN4O3
• Molecular Weight: 428.92 g/mol
• Exact Mass: 428.16
• IUPAC Name: 3-[(3S)-1-(2,1,3-benzoxadiazol-5-ylmethyl)piperidin-3-yl]-N-(5-chloro-2-methoxyphenyl)propanamide
• SMILES: COc1ccc(Cl)cc1NC(=O)CC[C@@H]1CCCN(Cc2ccc3nonc3c2)C1
• InChI: InChI=1S/C22H25ClN4O3/c1-29-21-8-6-17(23)12-20(21)24-22(28)9-5-15-3-2-10-27(13-15)14-16-4-7-18-19(11-16)26-30-25-18/h4,6-8,11-12,15H,2-3,5,9-10,13-14H2,1H3,(H,24,28)/t15-/m0/s1
• InChIKey: LQSRGWPIIYFKAO-HNNXBMFYSA-N
• XLogP: 4.52
• TPSA: 80.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	428.92
LogP ≤ 5	4.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[(3S)-1-(2,1,3-benzoxadiazol-5-ylmethyl)piperidin-3-yl]-N-(5-chloro-2-methoxyphenyl)propanamide?

The IUPAC name of 3-[(3S)-1-(2,1,3-benzoxadiazol-5-ylmethyl)piperidin-3-yl]-N-(5-chloro-2-methoxyphenyl)propanamide (CID 26412854) is 3-[(3S)-1-(2,1,3-benzoxadiazol-5-ylmethyl)piperidin-3-yl]-N-(5-chloro-2-methoxyphenyl)propanamide.

What is the SMILES notation for 3-[(3S)-1-(2,1,3-benzoxadiazol-5-ylmethyl)piperidin-3-yl]-N-(5-chloro-2-methoxyphenyl)propanamide?

The canonical SMILES for 3-[(3S)-1-(2,1,3-benzoxadiazol-5-ylmethyl)piperidin-3-yl]-N-(5-chloro-2-methoxyphenyl)propanamide is COc1ccc(Cl)cc1NC(=O)CC[C@@H]1CCCN(Cc2ccc3nonc3c2)C1.

What is the InChIKey of 3-[(3S)-1-(2,1,3-benzoxadiazol-5-ylmethyl)piperidin-3-yl]-N-(5-chloro-2-methoxyphenyl)propanamide?

The InChIKey is LQSRGWPIIYFKAO-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H25ClN4O3/c1-29-21-8-6-17(23)12-20(21)24-22(28)9-5-15-3-2-10-27(13-15)14-16-4-7-18-19(11-16)26-30-25-18/h4,6-8,11-12,15H,2-3,5,9-10,13-14H2,1H3,(H,24,28)/t15-/m0/s1.

What are the key properties of 3-[(3S)-1-(2,1,3-benzoxadiazol-5-ylmethyl)piperidin-3-yl]-N-(5-chloro-2-methoxyphenyl)propanamide?

3-[(3S)-1-(2,1,3-benzoxadiazol-5-ylmethyl)piperidin-3-yl]-N-(5-chloro-2-methoxyphenyl)propanamide has a molecular weight of 428.92 g/mol, XLogP of 4.52, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3S)-1-(2,1,3-benzoxadiazol-5-ylmethyl)piperidin-3-yl]-N-(5-chloro-2-methoxyphenyl)propanamide is sourced from PubChem (CID 26412854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).