(4-pyrimidin-5-ylphenyl)-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone

C22H22N6O2S — CID 66840043

About (4-pyrimidin-5-ylphenyl)-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone

(4-pyrimidin-5-ylphenyl)-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone (PubChem CID 66840043) has the molecular formula C22H22N6O2S and a molecular weight of 434.53 g/mol. Its IUPAC name is (4-pyrimidin-5-ylphenyl)-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone.

Molecular Properties

• Compound Name: (4-pyrimidin-5-ylphenyl)-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone
• PubChem CID: 66840043
• Molecular Formula: C22H22N6O2S
• Molecular Weight: 434.53 g/mol
• Exact Mass: 434.15
• IUPAC Name: (4-pyrimidin-5-ylphenyl)-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone
• SMILES: O=C(c1ccc(-c2cncnc2)cc1)N1CC(N2CCN(C(=O)c3nccs3)CC2)C1
• InChI: InChI=1S/C22H22N6O2S/c29-21(17-3-1-16(2-4-17)18-11-23-15-24-12-18)28-13-19(14-28)26-6-8-27(9-7-26)22(30)20-25-5-10-31-20/h1-5,10-12,15,19H,6-9,13-14H2
• InChIKey: NWNNVVKUUBTBRN-UHFFFAOYSA-N
• XLogP: 1.88
• TPSA: 82.53 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	434.53
LogP ≤ 5	1.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (4-pyrimidin-5-ylphenyl)-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone?

The IUPAC name of (4-pyrimidin-5-ylphenyl)-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone (CID 66840043) is (4-pyrimidin-5-ylphenyl)-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone.

What is the SMILES notation for (4-pyrimidin-5-ylphenyl)-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone?

The canonical SMILES for (4-pyrimidin-5-ylphenyl)-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone is O=C(c1ccc(-c2cncnc2)cc1)N1CC(N2CCN(C(=O)c3nccs3)CC2)C1.

What is the InChIKey of (4-pyrimidin-5-ylphenyl)-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone?

The InChIKey is NWNNVVKUUBTBRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N6O2S/c29-21(17-3-1-16(2-4-17)18-11-23-15-24-12-18)28-13-19(14-28)26-6-8-27(9-7-26)22(30)20-25-5-10-31-20/h1-5,10-12,15,19H,6-9,13-14H2.

What are the key properties of (4-pyrimidin-5-ylphenyl)-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone?

(4-pyrimidin-5-ylphenyl)-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone has a molecular weight of 434.53 g/mol, XLogP of 1.88, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4-pyrimidin-5-ylphenyl)-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone is sourced from PubChem (CID 66840043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).