2-[4-[2-(1,3-benzoxazol-2-ylsulfanyl)ethyl]piperazin-1-yl]-N-[4-methoxy-2,6-di(propan-2-yl)phenyl]acetamide

C28H38N4O3S — CID 22272847

About 2-[4-[2-(1,3-benzoxazol-2-ylsulfanyl)ethyl]piperazin-1-yl]-N-[4-methoxy-2,6-di(propan-2-yl)phenyl]acetamide

2-[4-[2-(1,3-benzoxazol-2-ylsulfanyl)ethyl]piperazin-1-yl]-N-[4-methoxy-2,6-di(propan-2-yl)phenyl]acetamide (PubChem CID 22272847) has the molecular formula C28H38N4O3S and a molecular weight of 510.70 g/mol. Its IUPAC name is 2-[4-[2-(1,3-benzoxazol-2-ylsulfanyl)ethyl]piperazin-1-yl]-N-[4-methoxy-2,6-di(propan-2-yl)phenyl]acetamide.

Molecular Properties

• Compound Name: 2-[4-[2-(1,3-benzoxazol-2-ylsulfanyl)ethyl]piperazin-1-yl]-N-[4-methoxy-2,6-di(propan-2-yl)phenyl]acetamide
• PubChem CID: 22272847
• Molecular Formula: C28H38N4O3S
• Molecular Weight: 510.70 g/mol
• Exact Mass: 510.27
• IUPAC Name: 2-[4-[2-(1,3-benzoxazol-2-ylsulfanyl)ethyl]piperazin-1-yl]-N-[4-methoxy-2,6-di(propan-2-yl)phenyl]acetamide
• SMILES: COc1cc(C(C)C)c(NC(=O)CN2CCN(CCSc3nc4ccccc4o3)CC2)c(C(C)C)c1
• InChI: InChI=1S/C28H38N4O3S/c1-19(2)22-16-21(34-5)17-23(20(3)4)27(22)30-26(33)18-32-12-10-31(11-13-32)14-15-36-28-29-24-8-6-7-9-25(24)35-28/h6-9,16-17,19-20H,10-15,18H2,1-5H3,(H,30,33)
• InChIKey: OBYQUKSPQWCAJS-UHFFFAOYSA-N
• XLogP: 5.43
• TPSA: 70.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.70
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(1,3-benzoxazol-2-ylsulfanyl)ethyl]piperazin-1-yl]-N-[4-methoxy-2,6-di(propan-2-yl)phenyl]acetamide?

The IUPAC name of 2-[4-[2-(1,3-benzoxazol-2-ylsulfanyl)ethyl]piperazin-1-yl]-N-[4-methoxy-2,6-di(propan-2-yl)phenyl]acetamide (CID 22272847) is 2-[4-[2-(1,3-benzoxazol-2-ylsulfanyl)ethyl]piperazin-1-yl]-N-[4-methoxy-2,6-di(propan-2-yl)phenyl]acetamide.

What is the SMILES notation for 2-[4-[2-(1,3-benzoxazol-2-ylsulfanyl)ethyl]piperazin-1-yl]-N-[4-methoxy-2,6-di(propan-2-yl)phenyl]acetamide?

The canonical SMILES for 2-[4-[2-(1,3-benzoxazol-2-ylsulfanyl)ethyl]piperazin-1-yl]-N-[4-methoxy-2,6-di(propan-2-yl)phenyl]acetamide is COc1cc(C(C)C)c(NC(=O)CN2CCN(CCSc3nc4ccccc4o3)CC2)c(C(C)C)c1.

What is the InChIKey of 2-[4-[2-(1,3-benzoxazol-2-ylsulfanyl)ethyl]piperazin-1-yl]-N-[4-methoxy-2,6-di(propan-2-yl)phenyl]acetamide?

The InChIKey is OBYQUKSPQWCAJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38N4O3S/c1-19(2)22-16-21(34-5)17-23(20(3)4)27(22)30-26(33)18-32-12-10-31(11-13-32)14-15-36-28-29-24-8-6-7-9-25(24)35-28/h6-9,16-17,19-20H,10-15,18H2,1-5H3,(H,30,33).

What are the key properties of 2-[4-[2-(1,3-benzoxazol-2-ylsulfanyl)ethyl]piperazin-1-yl]-N-[4-methoxy-2,6-di(propan-2-yl)phenyl]acetamide?

2-[4-[2-(1,3-benzoxazol-2-ylsulfanyl)ethyl]piperazin-1-yl]-N-[4-methoxy-2,6-di(propan-2-yl)phenyl]acetamide has a molecular weight of 510.70 g/mol, XLogP of 5.43, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-(1,3-benzoxazol-2-ylsulfanyl)ethyl]piperazin-1-yl]-N-[4-methoxy-2,6-di(propan-2-yl)phenyl]acetamide is sourced from PubChem (CID 22272847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).