3-cyclohexyl-2-[4-[4-(difluoromethoxy)phenyl]sulfonyl-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)propanamide

C23H28F2N4O5S2 — CID 87418150

About 3-cyclohexyl-2-[4-[4-(difluoromethoxy)phenyl]sulfonyl-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)propanamide

3-cyclohexyl-2-[4-[4-(difluoromethoxy)phenyl]sulfonyl-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)propanamide (PubChem CID 87418150) has the molecular formula C23H28F2N4O5S2 and a molecular weight of 542.63 g/mol. Its IUPAC name is 3-cyclohexyl-2-[4-[4-(difluoromethoxy)phenyl]sulfonyl-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)propanamide.

Molecular Properties

• Compound Name: 3-cyclohexyl-2-[4-[4-(difluoromethoxy)phenyl]sulfonyl-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)propanamide
• PubChem CID: 87418150
• Molecular Formula: C23H28F2N4O5S2
• Molecular Weight: 542.63 g/mol
• Exact Mass: 542.15
• IUPAC Name: 3-cyclohexyl-2-[4-[4-(difluoromethoxy)phenyl]sulfonyl-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)propanamide
• SMILES: O=C(Nc1nccs1)C(CC1CCCCC1)N1CCN(S(=O)(=O)c2ccc(OC(F)F)cc2)CC1=O
• InChI: InChI=1S/C23H28F2N4O5S2/c24-22(25)34-17-6-8-18(9-7-17)36(32,33)28-11-12-29(20(30)15-28)19(14-16-4-2-1-3-5-16)21(31)27-23-26-10-13-35-23/h6-10,13,16,19,22H,1-5,11-12,14-15H2,(H,26,27,31)
• InChIKey: CRRYFDDBWBWIQF-UHFFFAOYSA-N
• XLogP: 3.56
• TPSA: 108.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.63
LogP ≤ 5	3.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-cyclohexyl-2-[4-[4-(difluoromethoxy)phenyl]sulfonyl-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)propanamide?

The IUPAC name of 3-cyclohexyl-2-[4-[4-(difluoromethoxy)phenyl]sulfonyl-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)propanamide (CID 87418150) is 3-cyclohexyl-2-[4-[4-(difluoromethoxy)phenyl]sulfonyl-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)propanamide.

What is the SMILES notation for 3-cyclohexyl-2-[4-[4-(difluoromethoxy)phenyl]sulfonyl-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)propanamide?

The canonical SMILES for 3-cyclohexyl-2-[4-[4-(difluoromethoxy)phenyl]sulfonyl-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)propanamide is O=C(Nc1nccs1)C(CC1CCCCC1)N1CCN(S(=O)(=O)c2ccc(OC(F)F)cc2)CC1=O.

What is the InChIKey of 3-cyclohexyl-2-[4-[4-(difluoromethoxy)phenyl]sulfonyl-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)propanamide?

The InChIKey is CRRYFDDBWBWIQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28F2N4O5S2/c24-22(25)34-17-6-8-18(9-7-17)36(32,33)28-11-12-29(20(30)15-28)19(14-16-4-2-1-3-5-16)21(31)27-23-26-10-13-35-23/h6-10,13,16,19,22H,1-5,11-12,14-15H2,(H,26,27,31).

What are the key properties of 3-cyclohexyl-2-[4-[4-(difluoromethoxy)phenyl]sulfonyl-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)propanamide?

3-cyclohexyl-2-[4-[4-(difluoromethoxy)phenyl]sulfonyl-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)propanamide has a molecular weight of 542.63 g/mol, XLogP of 3.56, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-cyclohexyl-2-[4-[4-(difluoromethoxy)phenyl]sulfonyl-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)propanamide is sourced from PubChem (CID 87418150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).