(5-chloro-2-methylsulfanylpyrimidin-4-yl)-[4-[4-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3-thiazol-2-yl]piperidin-1-yl]methanone

C24H22ClN5O2S2 — CID 3812650

About (5-chloro-2-methylsulfanylpyrimidin-4-yl)-[4-[4-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3-thiazol-2-yl]piperidin-1-yl]methanone

(5-chloro-2-methylsulfanylpyrimidin-4-yl)-[4-[4-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3-thiazol-2-yl]piperidin-1-yl]methanone (PubChem CID 3812650) has the molecular formula C24H22ClN5O2S2 and a molecular weight of 512.06 g/mol. Its IUPAC name is (5-chloro-2-methylsulfanylpyrimidin-4-yl)-[4-[4-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3-thiazol-2-yl]piperidin-1-yl]methanone.

Molecular Properties

• Compound Name: (5-chloro-2-methylsulfanylpyrimidin-4-yl)-[4-[4-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3-thiazol-2-yl]piperidin-1-yl]methanone
• PubChem CID: 3812650
• Molecular Formula: C24H22ClN5O2S2
• Molecular Weight: 512.06 g/mol
• Exact Mass: 511.09
• IUPAC Name: (5-chloro-2-methylsulfanylpyrimidin-4-yl)-[4-[4-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3-thiazol-2-yl]piperidin-1-yl]methanone
• SMILES: CSc1ncc(Cl)c(C(=O)N2CCC(c3nc(-c4c(-c5ccccc5)noc4C)cs3)CC2)n1
• InChI: InChI=1S/C24H22ClN5O2S2/c1-14-19(20(29-32-14)15-6-4-3-5-7-15)18-13-34-22(27-18)16-8-10-30(11-9-16)23(31)21-17(25)12-26-24(28-21)33-2/h3-7,12-13,16H,8-11H2,1-2H3
• InChIKey: QAGPIOVILNCNNI-UHFFFAOYSA-N
• XLogP: 5.96
• TPSA: 85.01 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.06
LogP ≤ 5	5.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (5-chloro-2-methylsulfanylpyrimidin-4-yl)-[4-[4-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3-thiazol-2-yl]piperidin-1-yl]methanone?

The IUPAC name of (5-chloro-2-methylsulfanylpyrimidin-4-yl)-[4-[4-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3-thiazol-2-yl]piperidin-1-yl]methanone (CID 3812650) is (5-chloro-2-methylsulfanylpyrimidin-4-yl)-[4-[4-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3-thiazol-2-yl]piperidin-1-yl]methanone.

What is the SMILES notation for (5-chloro-2-methylsulfanylpyrimidin-4-yl)-[4-[4-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3-thiazol-2-yl]piperidin-1-yl]methanone?

The canonical SMILES for (5-chloro-2-methylsulfanylpyrimidin-4-yl)-[4-[4-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3-thiazol-2-yl]piperidin-1-yl]methanone is CSc1ncc(Cl)c(C(=O)N2CCC(c3nc(-c4c(-c5ccccc5)noc4C)cs3)CC2)n1.

What is the InChIKey of (5-chloro-2-methylsulfanylpyrimidin-4-yl)-[4-[4-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3-thiazol-2-yl]piperidin-1-yl]methanone?

The InChIKey is QAGPIOVILNCNNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClN5O2S2/c1-14-19(20(29-32-14)15-6-4-3-5-7-15)18-13-34-22(27-18)16-8-10-30(11-9-16)23(31)21-17(25)12-26-24(28-21)33-2/h3-7,12-13,16H,8-11H2,1-2H3.

What are the key properties of (5-chloro-2-methylsulfanylpyrimidin-4-yl)-[4-[4-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3-thiazol-2-yl]piperidin-1-yl]methanone?

(5-chloro-2-methylsulfanylpyrimidin-4-yl)-[4-[4-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3-thiazol-2-yl]piperidin-1-yl]methanone has a molecular weight of 512.06 g/mol, XLogP of 5.96, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (5-chloro-2-methylsulfanylpyrimidin-4-yl)-[4-[4-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3-thiazol-2-yl]piperidin-1-yl]methanone is sourced from PubChem (CID 3812650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).