3-[2-methyl-3-[3-[5-(2-methylpropyl)-6-oxo-4-(5-thiophen-2-yl-1,2-oxazole-3-carbonyl)piperazin-2-yl]phenyl]propyl]-6-(2-methylpropyl)-4-(5-thiophen-2-yl-1,2-oxazole-3-carbonyl)piperazin-2-one

C42H48N6O6S2 — CID 123190807

IUPAC3-[2-methyl-3-[3-[5-(2-methylpropyl)-6-oxo-4-(5-thiophen-2-yl-1,2-oxazole-3-carbonyl)piperazin-2-yl]phenyl]propyl]-6-(2-methylpropyl)-4-(5-thiophen-2-yl-1,2-oxazole-3-carbonyl)piperazin-2-one
SMILESCC(C)CC1CN(C(=O)c2cc(-c3cccs3)on2)C(CC(C)Cc2cccc(C3CN(C(=O)c4cc(-c5cccs5)on4)C(CC(C)C)C(=O)N3)c2)C(=O)N1
InChIInChI=1S/C42H48N6O6S2/c1-24(2)15-29-22-47(41(51)30-20-35(53-45-30)37-11-7-13-55-37)34(39(49)43-29)18-26(5)17-27-9-6-10-28(19-27)32-23-48(33(16-25(3)4)40(50)44-32)42(52)31-21-36(54-46-31)38-12-8-14-56-38/h6-14,19-21,24-26,29,32-34H,15-18,22-23H2,1-5H3,(H,43,49)(H,44,50)
InChIKeyWCXZBTYPRYBPFI-UHFFFAOYSA-N
MW797.02 g/mol
LogP7.47
Rot. Bonds13

About 3-[2-methyl-3-[3-[5-(2-methylpropyl)-6-oxo-4-(5-thiophen-2-yl-1,2-oxazole-3-carbonyl)piperazin-2-yl]phenyl]propyl]-6-(2-methylpropyl)-4-(5-thiophen-2-yl-1,2-oxazole-3-carbonyl)piperazin-2-one

3-[2-methyl-3-[3-[5-(2-methylpropyl)-6-oxo-4-(5-thiophen-2-yl-1,2-oxazole-3-carbonyl)piperazin-2-yl]phenyl]propyl]-6-(2-methylpropyl)-4-(5-thiophen-2-yl-1,2-oxazole-3-carbonyl)piperazin-2-one (PubChem CID 123190807) has the molecular formula C42H48N6O6S2 and a molecular weight of 797.02 g/mol. Its IUPAC name is 3-[2-methyl-3-[3-[5-(2-methylpropyl)-6-oxo-4-(5-thiophen-2-yl-1,2-oxazole-3-carbonyl)piperazin-2-yl]phenyl]propyl]-6-(2-methylpropyl)-4-(5-thiophen-2-yl-1,2-oxazole-3-carbonyl)piperazin-2-one.

Molecular Properties

Compound Name3-[2-methyl-3-[3-[5-(2-methylpropyl)-6-oxo-4-(5-thiophen-2-yl-1,2-oxazole-3-carbonyl)piperazin-2-yl]phenyl]propyl]-6-(2-methylpropyl)-4-(5-thiophen-2-yl-1,2-oxazole-3-carbonyl)piperazin-2-one
PubChem CID123190807
Molecular FormulaC42H48N6O6S2
Molecular Weight797.02 g/mol
Exact Mass796.31
IUPAC Name3-[2-methyl-3-[3-[5-(2-methylpropyl)-6-oxo-4-(5-thiophen-2-yl-1,2-oxazole-3-carbonyl)piperazin-2-yl]phenyl]propyl]-6-(2-methylpropyl)-4-(5-thiophen-2-yl-1,2-oxazole-3-carbonyl)piperazin-2-one
SMILESCC(C)CC1CN(C(=O)c2cc(-c3cccs3)on2)C(CC(C)Cc2cccc(C3CN(C(=O)c4cc(-c5cccs5)on4)C(CC(C)C)C(=O)N3)c2)C(=O)N1
InChIInChI=1S/C42H48N6O6S2/c1-24(2)15-29-22-47(41(51)30-20-35(53-45-30)37-11-7-13-55-37)34(39(49)43-29)18-26(5)17-27-9-6-10-28(19-27)32-23-48(33(16-25(3)4)40(50)44-32)42(52)31-21-36(54-46-31)38-12-8-14-56-38/h6-14,19-21,24-26,29,32-34H,15-18,22-23H2,1-5H3,(H,43,49)(H,44,50)
InChIKeyWCXZBTYPRYBPFI-UHFFFAOYSA-N
XLogP7.47
TPSA150.88 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500797.02
LogP ≤ 57.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 3-[2-methyl-3-[3-[5-(2-methylpropyl)-6-oxo-4-(5-thiophen-2-yl-1,2-oxazole-3-carbonyl)piperazin-2-yl]phenyl]propyl]-6-(2-methylpropyl)-4-(5-thiophen-2-yl-1,2-oxazole-3-carbonyl)piperazin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[2-methyl-3-[3-[5-(2-methylpropyl)-6-oxo-4-(5-thiophen-2-yl-1,2-oxazole-3-carbonyl)piperazin-2-yl]phenyl]propyl]-6-(2-methylpropyl)-4-(5-thiophen-2-yl-1,2-oxazole-3-carbonyl)piperazin-2-one?
The IUPAC name of 3-[2-methyl-3-[3-[5-(2-methylpropyl)-6-oxo-4-(5-thiophen-2-yl-1,2-oxazole-3-carbonyl)piperazin-2-yl]phenyl]propyl]-6-(2-methylpropyl)-4-(5-thiophen-2-yl-1,2-oxazole-3-carbonyl)piperazin-2-one (CID 123190807) is 3-[2-methyl-3-[3-[5-(2-methylpropyl)-6-oxo-4-(5-thiophen-2-yl-1,2-oxazole-3-carbonyl)piperazin-2-yl]phenyl]propyl]-6-(2-methylpropyl)-4-(5-thiophen-2-yl-1,2-oxazole-3-carbonyl)piperazin-2-one.
What is the SMILES notation for 3-[2-methyl-3-[3-[5-(2-methylpropyl)-6-oxo-4-(5-thiophen-2-yl-1,2-oxazole-3-carbonyl)piperazin-2-yl]phenyl]propyl]-6-(2-methylpropyl)-4-(5-thiophen-2-yl-1,2-oxazole-3-carbonyl)piperazin-2-one?
The canonical SMILES for 3-[2-methyl-3-[3-[5-(2-methylpropyl)-6-oxo-4-(5-thiophen-2-yl-1,2-oxazole-3-carbonyl)piperazin-2-yl]phenyl]propyl]-6-(2-methylpropyl)-4-(5-thiophen-2-yl-1,2-oxazole-3-carbonyl)piperazin-2-one is CC(C)CC1CN(C(=O)c2cc(-c3cccs3)on2)C(CC(C)Cc2cccc(C3CN(C(=O)c4cc(-c5cccs5)on4)C(CC(C)C)C(=O)N3)c2)C(=O)N1.
What is the InChIKey of 3-[2-methyl-3-[3-[5-(2-methylpropyl)-6-oxo-4-(5-thiophen-2-yl-1,2-oxazole-3-carbonyl)piperazin-2-yl]phenyl]propyl]-6-(2-methylpropyl)-4-(5-thiophen-2-yl-1,2-oxazole-3-carbonyl)piperazin-2-one?
The InChIKey is WCXZBTYPRYBPFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H48N6O6S2/c1-24(2)15-29-22-47(41(51)30-20-35(53-45-30)37-11-7-13-55-37)34(39(49)43-29)18-26(5)17-27-9-6-10-28(19-27)32-23-48(33(16-25(3)4)40(50)44-32)42(52)31-21-36(54-46-31)38-12-8-14-56-38/h6-14,19-21,24-26,29,32-34H,15-18,22-23H2,1-5H3,(H,43,49)(H,44,50).
What are the key properties of 3-[2-methyl-3-[3-[5-(2-methylpropyl)-6-oxo-4-(5-thiophen-2-yl-1,2-oxazole-3-carbonyl)piperazin-2-yl]phenyl]propyl]-6-(2-methylpropyl)-4-(5-thiophen-2-yl-1,2-oxazole-3-carbonyl)piperazin-2-one?
3-[2-methyl-3-[3-[5-(2-methylpropyl)-6-oxo-4-(5-thiophen-2-yl-1,2-oxazole-3-carbonyl)piperazin-2-yl]phenyl]propyl]-6-(2-methylpropyl)-4-(5-thiophen-2-yl-1,2-oxazole-3-carbonyl)piperazin-2-one has a molecular weight of 797.02 g/mol, XLogP of 7.47, 13 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-methyl-3-[3-[5-(2-methylpropyl)-6-oxo-4-(5-thiophen-2-yl-1,2-oxazole-3-carbonyl)piperazin-2-yl]phenyl]propyl]-6-(2-methylpropyl)-4-(5-thiophen-2-yl-1,2-oxazole-3-carbonyl)piperazin-2-one is sourced from PubChem (CID 123190807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).