N-[4-[2-[4-(6-chloro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]cyclohexyl]-2-(1,4-dioxaspiro[4.5]decan-8-yl)acetamide

C30H42ClN3O4 — CID 25207032

About N-[4-[2-[4-(6-chloro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]cyclohexyl]-2-(1,4-dioxaspiro[4.5]decan-8-yl)acetamide

N-[4-[2-[4-(6-chloro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]cyclohexyl]-2-(1,4-dioxaspiro[4.5]decan-8-yl)acetamide (PubChem CID 25207032) has the molecular formula C30H42ClN3O4 and a molecular weight of 544.14 g/mol. Its IUPAC name is N-[4-[2-[4-(6-chloro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]cyclohexyl]-2-(1,4-dioxaspiro[4.5]decan-8-yl)acetamide.

Molecular Properties

• Compound Name: N-[4-[2-[4-(6-chloro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]cyclohexyl]-2-(1,4-dioxaspiro[4.5]decan-8-yl)acetamide
• PubChem CID: 25207032
• Molecular Formula: C30H42ClN3O4
• Molecular Weight: 544.14 g/mol
• Exact Mass: 543.29
• IUPAC Name: N-[4-[2-[4-(6-chloro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]cyclohexyl]-2-(1,4-dioxaspiro[4.5]decan-8-yl)acetamide
• SMILES: O=C(CC1CCC2(CC1)OCCO2)NC1CCC(CCN2CCC(c3noc4cc(Cl)ccc34)CC2)CC1
• InChI: InChI=1S/C30H42ClN3O4/c31-24-3-6-26-27(20-24)38-33-29(26)23-10-15-34(16-11-23)14-9-21-1-4-25(5-2-21)32-28(35)19-22-7-12-30(13-8-22)36-17-18-37-30/h3,6,20-23,25H,1-2,4-5,7-19H2,(H,32,35)
• InChIKey: YDGKDHWBZFSXFF-UHFFFAOYSA-N
• XLogP: 6.05
• TPSA: 76.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.14
LogP ≤ 5	6.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[4-(6-chloro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]cyclohexyl]-2-(1,4-dioxaspiro[4.5]decan-8-yl)acetamide?

The IUPAC name of N-[4-[2-[4-(6-chloro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]cyclohexyl]-2-(1,4-dioxaspiro[4.5]decan-8-yl)acetamide (CID 25207032) is N-[4-[2-[4-(6-chloro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]cyclohexyl]-2-(1,4-dioxaspiro[4.5]decan-8-yl)acetamide.

What is the SMILES notation for N-[4-[2-[4-(6-chloro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]cyclohexyl]-2-(1,4-dioxaspiro[4.5]decan-8-yl)acetamide?

The canonical SMILES for N-[4-[2-[4-(6-chloro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]cyclohexyl]-2-(1,4-dioxaspiro[4.5]decan-8-yl)acetamide is O=C(CC1CCC2(CC1)OCCO2)NC1CCC(CCN2CCC(c3noc4cc(Cl)ccc34)CC2)CC1.

What is the InChIKey of N-[4-[2-[4-(6-chloro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]cyclohexyl]-2-(1,4-dioxaspiro[4.5]decan-8-yl)acetamide?

The InChIKey is YDGKDHWBZFSXFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H42ClN3O4/c31-24-3-6-26-27(20-24)38-33-29(26)23-10-15-34(16-11-23)14-9-21-1-4-25(5-2-21)32-28(35)19-22-7-12-30(13-8-22)36-17-18-37-30/h3,6,20-23,25H,1-2,4-5,7-19H2,(H,32,35).

What are the key properties of N-[4-[2-[4-(6-chloro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]cyclohexyl]-2-(1,4-dioxaspiro[4.5]decan-8-yl)acetamide?

N-[4-[2-[4-(6-chloro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]cyclohexyl]-2-(1,4-dioxaspiro[4.5]decan-8-yl)acetamide has a molecular weight of 544.14 g/mol, XLogP of 6.05, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[2-[4-(6-chloro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]cyclohexyl]-2-(1,4-dioxaspiro[4.5]decan-8-yl)acetamide is sourced from PubChem (CID 25207032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).