2-methyl-5-[4-[2-[(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]piperazin-1-yl]-1,3-oxazole-4-carbonitrile

C18H17N7O3S — CID 38745534

About 2-methyl-5-[4-[2-[(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]piperazin-1-yl]-1,3-oxazole-4-carbonitrile

2-methyl-5-[4-[2-[(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]piperazin-1-yl]-1,3-oxazole-4-carbonitrile (PubChem CID 38745534) has the molecular formula C18H17N7O3S and a molecular weight of 411.45 g/mol. Its IUPAC name is 2-methyl-5-[4-[2-[(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]piperazin-1-yl]-1,3-oxazole-4-carbonitrile.

Molecular Properties

• Compound Name: 2-methyl-5-[4-[2-[(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]piperazin-1-yl]-1,3-oxazole-4-carbonitrile
• PubChem CID: 38745534
• Molecular Formula: C18H17N7O3S
• Molecular Weight: 411.45 g/mol
• Exact Mass: 411.11
• IUPAC Name: 2-methyl-5-[4-[2-[(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]piperazin-1-yl]-1,3-oxazole-4-carbonitrile
• SMILES: Cc1nc(C#N)c(N2CCN(C(=O)CSc3nnc(-c4cccnc4)o3)CC2)o1
• InChI: InChI=1S/C18H17N7O3S/c1-12-21-14(9-19)17(27-12)25-7-5-24(6-8-25)15(26)11-29-18-23-22-16(28-18)13-3-2-4-20-10-13/h2-4,10H,5-8,11H2,1H3
• InChIKey: UCAXUJOUMVYSIH-UHFFFAOYSA-N
• XLogP: 1.74
• TPSA: 125.18 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	411.45
LogP ≤ 5	1.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[4-[2-[(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]piperazin-1-yl]-1,3-oxazole-4-carbonitrile?

The IUPAC name of 2-methyl-5-[4-[2-[(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]piperazin-1-yl]-1,3-oxazole-4-carbonitrile (CID 38745534) is 2-methyl-5-[4-[2-[(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]piperazin-1-yl]-1,3-oxazole-4-carbonitrile.

What is the SMILES notation for 2-methyl-5-[4-[2-[(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]piperazin-1-yl]-1,3-oxazole-4-carbonitrile?

The canonical SMILES for 2-methyl-5-[4-[2-[(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]piperazin-1-yl]-1,3-oxazole-4-carbonitrile is Cc1nc(C#N)c(N2CCN(C(=O)CSc3nnc(-c4cccnc4)o3)CC2)o1.

What is the InChIKey of 2-methyl-5-[4-[2-[(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]piperazin-1-yl]-1,3-oxazole-4-carbonitrile?

The InChIKey is UCAXUJOUMVYSIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N7O3S/c1-12-21-14(9-19)17(27-12)25-7-5-24(6-8-25)15(26)11-29-18-23-22-16(28-18)13-3-2-4-20-10-13/h2-4,10H,5-8,11H2,1H3.

What are the key properties of 2-methyl-5-[4-[2-[(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]piperazin-1-yl]-1,3-oxazole-4-carbonitrile?

2-methyl-5-[4-[2-[(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]piperazin-1-yl]-1,3-oxazole-4-carbonitrile has a molecular weight of 411.45 g/mol, XLogP of 1.74, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-5-[4-[2-[(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]piperazin-1-yl]-1,3-oxazole-4-carbonitrile is sourced from PubChem (CID 38745534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).