1-(2,6-diethylphenyl)-3-[5-methyl-4-[4-(2-methylpropoxy)phenyl]-1,3-thiazol-2-yl]-6-(2-methylpropyl)-5-(piperazine-1-carbonyl)pyridin-2-one

C38H48N4O3S — CID 145112366

About 1-(2,6-diethylphenyl)-3-[5-methyl-4-[4-(2-methylpropoxy)phenyl]-1,3-thiazol-2-yl]-6-(2-methylpropyl)-5-(piperazine-1-carbonyl)pyridin-2-one

1-(2,6-diethylphenyl)-3-[5-methyl-4-[4-(2-methylpropoxy)phenyl]-1,3-thiazol-2-yl]-6-(2-methylpropyl)-5-(piperazine-1-carbonyl)pyridin-2-one (PubChem CID 145112366) has the molecular formula C38H48N4O3S and a molecular weight of 640.89 g/mol. Its IUPAC name is 1-(2,6-diethylphenyl)-3-[5-methyl-4-[4-(2-methylpropoxy)phenyl]-1,3-thiazol-2-yl]-6-(2-methylpropyl)-5-(piperazine-1-carbonyl)pyridin-2-one.

Molecular Properties

• Compound Name: 1-(2,6-diethylphenyl)-3-[5-methyl-4-[4-(2-methylpropoxy)phenyl]-1,3-thiazol-2-yl]-6-(2-methylpropyl)-5-(piperazine-1-carbonyl)pyridin-2-one
• PubChem CID: 145112366
• Molecular Formula: C38H48N4O3S
• Molecular Weight: 640.89 g/mol
• Exact Mass: 640.34
• IUPAC Name: 1-(2,6-diethylphenyl)-3-[5-methyl-4-[4-(2-methylpropoxy)phenyl]-1,3-thiazol-2-yl]-6-(2-methylpropyl)-5-(piperazine-1-carbonyl)pyridin-2-one
• SMILES: CCc1cccc(CC)c1-n1c(CC(C)C)c(C(=O)N2CCNCC2)cc(-c2nc(-c3ccc(OCC(C)C)cc3)c(C)s2)c1=O
• InChI: InChI=1S/C38H48N4O3S/c1-8-27-11-10-12-28(9-2)35(27)42-33(21-24(3)4)31(37(43)41-19-17-39-18-20-41)22-32(38(42)44)36-40-34(26(7)46-36)29-13-15-30(16-14-29)45-23-25(5)6/h10-16,22,24-25,39H,8-9,17-21,23H2,1-7H3
• InChIKey: DWVJKXCHDQCRGI-UHFFFAOYSA-N
• XLogP: 7.34
• TPSA: 76.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	640.89
LogP ≤ 5	7.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-(2,6-diethylphenyl)-3-[5-methyl-4-[4-(2-methylpropoxy)phenyl]-1,3-thiazol-2-yl]-6-(2-methylpropyl)-5-(piperazine-1-carbonyl)pyridin-2-one?

The IUPAC name of 1-(2,6-diethylphenyl)-3-[5-methyl-4-[4-(2-methylpropoxy)phenyl]-1,3-thiazol-2-yl]-6-(2-methylpropyl)-5-(piperazine-1-carbonyl)pyridin-2-one (CID 145112366) is 1-(2,6-diethylphenyl)-3-[5-methyl-4-[4-(2-methylpropoxy)phenyl]-1,3-thiazol-2-yl]-6-(2-methylpropyl)-5-(piperazine-1-carbonyl)pyridin-2-one.

What is the SMILES notation for 1-(2,6-diethylphenyl)-3-[5-methyl-4-[4-(2-methylpropoxy)phenyl]-1,3-thiazol-2-yl]-6-(2-methylpropyl)-5-(piperazine-1-carbonyl)pyridin-2-one?

The canonical SMILES for 1-(2,6-diethylphenyl)-3-[5-methyl-4-[4-(2-methylpropoxy)phenyl]-1,3-thiazol-2-yl]-6-(2-methylpropyl)-5-(piperazine-1-carbonyl)pyridin-2-one is CCc1cccc(CC)c1-n1c(CC(C)C)c(C(=O)N2CCNCC2)cc(-c2nc(-c3ccc(OCC(C)C)cc3)c(C)s2)c1=O.

What is the InChIKey of 1-(2,6-diethylphenyl)-3-[5-methyl-4-[4-(2-methylpropoxy)phenyl]-1,3-thiazol-2-yl]-6-(2-methylpropyl)-5-(piperazine-1-carbonyl)pyridin-2-one?

The InChIKey is DWVJKXCHDQCRGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H48N4O3S/c1-8-27-11-10-12-28(9-2)35(27)42-33(21-24(3)4)31(37(43)41-19-17-39-18-20-41)22-32(38(42)44)36-40-34(26(7)46-36)29-13-15-30(16-14-29)45-23-25(5)6/h10-16,22,24-25,39H,8-9,17-21,23H2,1-7H3.

What are the key properties of 1-(2,6-diethylphenyl)-3-[5-methyl-4-[4-(2-methylpropoxy)phenyl]-1,3-thiazol-2-yl]-6-(2-methylpropyl)-5-(piperazine-1-carbonyl)pyridin-2-one?

1-(2,6-diethylphenyl)-3-[5-methyl-4-[4-(2-methylpropoxy)phenyl]-1,3-thiazol-2-yl]-6-(2-methylpropyl)-5-(piperazine-1-carbonyl)pyridin-2-one has a molecular weight of 640.89 g/mol, XLogP of 7.34, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2,6-diethylphenyl)-3-[5-methyl-4-[4-(2-methylpropoxy)phenyl]-1,3-thiazol-2-yl]-6-(2-methylpropyl)-5-(piperazine-1-carbonyl)pyridin-2-one is sourced from PubChem (CID 145112366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).