2-[4-[2-[4-(6-chloro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]cyclohexyl]-2-[(1S,3S)-3-methoxycyclopentyl]acetamide

C28H40ClN3O3 — CID 66741581

About 2-[4-[2-[4-(6-chloro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]cyclohexyl]-2-[(1S,3S)-3-methoxycyclopentyl]acetamide

2-[4-[2-[4-(6-chloro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]cyclohexyl]-2-[(1S,3S)-3-methoxycyclopentyl]acetamide (PubChem CID 66741581) has the molecular formula C28H40ClN3O3 and a molecular weight of 502.10 g/mol. Its IUPAC name is 2-[4-[2-[4-(6-chloro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]cyclohexyl]-2-[(1S,3S)-3-methoxycyclopentyl]acetamide.

Molecular Properties

• Compound Name: 2-[4-[2-[4-(6-chloro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]cyclohexyl]-2-[(1S,3S)-3-methoxycyclopentyl]acetamide
• PubChem CID: 66741581
• Molecular Formula: C28H40ClN3O3
• Molecular Weight: 502.10 g/mol
• Exact Mass: 501.28
• IUPAC Name: 2-[4-[2-[4-(6-chloro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]cyclohexyl]-2-[(1S,3S)-3-methoxycyclopentyl]acetamide
• SMILES: CO[C@H]1CC[C@H](C(C(N)=O)C2CCC(CCN3CCC(c4noc5cc(Cl)ccc45)CC3)CC2)C1
• InChI: InChI=1S/C28H40ClN3O3/c1-34-23-8-6-21(16-23)26(28(30)33)19-4-2-18(3-5-19)10-13-32-14-11-20(12-15-32)27-24-9-7-22(29)17-25(24)35-31-27/h7,9,17-21,23,26H,2-6,8,10-16H2,1H3,(H2,30,33)/t18?,19?,21-,23-,26?/m0/s1
• InChIKey: XQMZDUZRCHGKGF-RACBABAWSA-N
• XLogP: 5.77
• TPSA: 81.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.10
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[4-(6-chloro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]cyclohexyl]-2-[(1S,3S)-3-methoxycyclopentyl]acetamide?

The IUPAC name of 2-[4-[2-[4-(6-chloro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]cyclohexyl]-2-[(1S,3S)-3-methoxycyclopentyl]acetamide (CID 66741581) is 2-[4-[2-[4-(6-chloro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]cyclohexyl]-2-[(1S,3S)-3-methoxycyclopentyl]acetamide.

What is the SMILES notation for 2-[4-[2-[4-(6-chloro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]cyclohexyl]-2-[(1S,3S)-3-methoxycyclopentyl]acetamide?

The canonical SMILES for 2-[4-[2-[4-(6-chloro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]cyclohexyl]-2-[(1S,3S)-3-methoxycyclopentyl]acetamide is CO[C@H]1CC[C@H](C(C(N)=O)C2CCC(CCN3CCC(c4noc5cc(Cl)ccc45)CC3)CC2)C1.

What is the InChIKey of 2-[4-[2-[4-(6-chloro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]cyclohexyl]-2-[(1S,3S)-3-methoxycyclopentyl]acetamide?

The InChIKey is XQMZDUZRCHGKGF-RACBABAWSA-N. The full InChI is InChI=1S/C28H40ClN3O3/c1-34-23-8-6-21(16-23)26(28(30)33)19-4-2-18(3-5-19)10-13-32-14-11-20(12-15-32)27-24-9-7-22(29)17-25(24)35-31-27/h7,9,17-21,23,26H,2-6,8,10-16H2,1H3,(H2,30,33)/t18?,19?,21-,23-,26?/m0/s1.

What are the key properties of 2-[4-[2-[4-(6-chloro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]cyclohexyl]-2-[(1S,3S)-3-methoxycyclopentyl]acetamide?

2-[4-[2-[4-(6-chloro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]cyclohexyl]-2-[(1S,3S)-3-methoxycyclopentyl]acetamide has a molecular weight of 502.10 g/mol, XLogP of 5.77, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-[4-(6-chloro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]cyclohexyl]-2-[(1S,3S)-3-methoxycyclopentyl]acetamide is sourced from PubChem (CID 66741581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).