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

C32H36ClN5O2S — CID 154976854

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

3-[4-(5-chloro-2-pyridinyl)-1,3-thiazol-2-yl]-1-(2,6-diethylphenyl)-6-(2-methylpropyl)-5-(piperazine-1-carbonyl)pyridin-2-one (PubChem CID 154976854) has the molecular formula C32H36ClN5O2S and a molecular weight of 590.19 g/mol. Its IUPAC name is 3-[4-(5-chloro-2-pyridinyl)-1,3-thiazol-2-yl]-1-(2,6-diethylphenyl)-6-(2-methylpropyl)-5-(piperazine-1-carbonyl)pyridin-2-one.

Molecular Properties

• Compound Name: 3-[4-(5-chloro-2-pyridinyl)-1,3-thiazol-2-yl]-1-(2,6-diethylphenyl)-6-(2-methylpropyl)-5-(piperazine-1-carbonyl)pyridin-2-one
• PubChem CID: 154976854
• Molecular Formula: C32H36ClN5O2S
• Molecular Weight: 590.19 g/mol
• Exact Mass: 589.23
• IUPAC Name: 3-[4-(5-chloro-2-pyridinyl)-1,3-thiazol-2-yl]-1-(2,6-diethylphenyl)-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(Cl)cn3)cs2)c1=O
• InChI: InChI=1S/C32H36ClN5O2S/c1-5-21-8-7-9-22(6-2)29(21)38-28(16-20(3)4)24(31(39)37-14-12-34-13-15-37)17-25(32(38)40)30-36-27(19-41-30)26-11-10-23(33)18-35-26/h7-11,17-20,34H,5-6,12-16H2,1-4H3
• InChIKey: MZIGOCUVXQHAGV-UHFFFAOYSA-N
• XLogP: 6.05
• TPSA: 80.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.19
LogP ≤ 5	6.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 3-[4-(5-chloro-2-pyridinyl)-1,3-thiazol-2-yl]-1-(2,6-diethylphenyl)-6-(2-methylpropyl)-5-(piperazine-1-carbonyl)pyridin-2-one (CID 154976854) is 3-[4-(5-chloro-2-pyridinyl)-1,3-thiazol-2-yl]-1-(2,6-diethylphenyl)-6-(2-methylpropyl)-5-(piperazine-1-carbonyl)pyridin-2-one.

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

The canonical SMILES for 3-[4-(5-chloro-2-pyridinyl)-1,3-thiazol-2-yl]-1-(2,6-diethylphenyl)-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(Cl)cn3)cs2)c1=O.

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

The InChIKey is MZIGOCUVXQHAGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36ClN5O2S/c1-5-21-8-7-9-22(6-2)29(21)38-28(16-20(3)4)24(31(39)37-14-12-34-13-15-37)17-25(32(38)40)30-36-27(19-41-30)26-11-10-23(33)18-35-26/h7-11,17-20,34H,5-6,12-16H2,1-4H3.

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

3-[4-(5-chloro-2-pyridinyl)-1,3-thiazol-2-yl]-1-(2,6-diethylphenyl)-6-(2-methylpropyl)-5-(piperazine-1-carbonyl)pyridin-2-one has a molecular weight of 590.19 g/mol, XLogP of 6.05, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-(5-chloro-2-pyridinyl)-1,3-thiazol-2-yl]-1-(2,6-diethylphenyl)-6-(2-methylpropyl)-5-(piperazine-1-carbonyl)pyridin-2-one is sourced from PubChem (CID 154976854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).