5-[4-[5-(3,4-dimethylphenyl)-1,2-oxazole-3-carbonyl]piperazin-1-yl]-2-thiophen-2-yl-1,3-oxazole-4-carbonitrile

C24H21N5O3S — CID 172898399

About 5-[4-[5-(3,4-dimethylphenyl)-1,2-oxazole-3-carbonyl]piperazin-1-yl]-2-thiophen-2-yl-1,3-oxazole-4-carbonitrile

5-[4-[5-(3,4-dimethylphenyl)-1,2-oxazole-3-carbonyl]piperazin-1-yl]-2-thiophen-2-yl-1,3-oxazole-4-carbonitrile (PubChem CID 172898399) has the molecular formula C24H21N5O3S and a molecular weight of 459.53 g/mol. Its IUPAC name is 5-[4-[5-(3,4-dimethylphenyl)-1,2-oxazole-3-carbonyl]piperazin-1-yl]-2-thiophen-2-yl-1,3-oxazole-4-carbonitrile.

Molecular Properties

• Compound Name: 5-[4-[5-(3,4-dimethylphenyl)-1,2-oxazole-3-carbonyl]piperazin-1-yl]-2-thiophen-2-yl-1,3-oxazole-4-carbonitrile
• PubChem CID: 172898399
• Molecular Formula: C24H21N5O3S
• Molecular Weight: 459.53 g/mol
• Exact Mass: 459.14
• IUPAC Name: 5-[4-[5-(3,4-dimethylphenyl)-1,2-oxazole-3-carbonyl]piperazin-1-yl]-2-thiophen-2-yl-1,3-oxazole-4-carbonitrile
• SMILES: Cc1ccc(-c2cc(C(=O)N3CCN(c4oc(-c5cccs5)nc4C#N)CC3)no2)cc1C
• InChI: InChI=1S/C24H21N5O3S/c1-15-5-6-17(12-16(15)2)20-13-18(27-32-20)23(30)28-7-9-29(10-8-28)24-19(14-25)26-22(31-24)21-4-3-11-33-21/h3-6,11-13H,7-10H2,1-2H3
• InChIKey: NTPYSQBJVDFUER-UHFFFAOYSA-N
• XLogP: 4.51
• TPSA: 99.40 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	459.53
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-[4-[5-(3,4-dimethylphenyl)-1,2-oxazole-3-carbonyl]piperazin-1-yl]-2-thiophen-2-yl-1,3-oxazole-4-carbonitrile?

The IUPAC name of 5-[4-[5-(3,4-dimethylphenyl)-1,2-oxazole-3-carbonyl]piperazin-1-yl]-2-thiophen-2-yl-1,3-oxazole-4-carbonitrile (CID 172898399) is 5-[4-[5-(3,4-dimethylphenyl)-1,2-oxazole-3-carbonyl]piperazin-1-yl]-2-thiophen-2-yl-1,3-oxazole-4-carbonitrile.

What is the SMILES notation for 5-[4-[5-(3,4-dimethylphenyl)-1,2-oxazole-3-carbonyl]piperazin-1-yl]-2-thiophen-2-yl-1,3-oxazole-4-carbonitrile?

The canonical SMILES for 5-[4-[5-(3,4-dimethylphenyl)-1,2-oxazole-3-carbonyl]piperazin-1-yl]-2-thiophen-2-yl-1,3-oxazole-4-carbonitrile is Cc1ccc(-c2cc(C(=O)N3CCN(c4oc(-c5cccs5)nc4C#N)CC3)no2)cc1C.

What is the InChIKey of 5-[4-[5-(3,4-dimethylphenyl)-1,2-oxazole-3-carbonyl]piperazin-1-yl]-2-thiophen-2-yl-1,3-oxazole-4-carbonitrile?

The InChIKey is NTPYSQBJVDFUER-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N5O3S/c1-15-5-6-17(12-16(15)2)20-13-18(27-32-20)23(30)28-7-9-29(10-8-28)24-19(14-25)26-22(31-24)21-4-3-11-33-21/h3-6,11-13H,7-10H2,1-2H3.

What are the key properties of 5-[4-[5-(3,4-dimethylphenyl)-1,2-oxazole-3-carbonyl]piperazin-1-yl]-2-thiophen-2-yl-1,3-oxazole-4-carbonitrile?

5-[4-[5-(3,4-dimethylphenyl)-1,2-oxazole-3-carbonyl]piperazin-1-yl]-2-thiophen-2-yl-1,3-oxazole-4-carbonitrile has a molecular weight of 459.53 g/mol, XLogP of 4.51, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[5-(3,4-dimethylphenyl)-1,2-oxazole-3-carbonyl]piperazin-1-yl]-2-thiophen-2-yl-1,3-oxazole-4-carbonitrile is sourced from PubChem (CID 172898399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).