(2R)-N-(1-cyanocyclopropyl)-2-[[2-(3-methyl-1,2-oxazol-5-yl)acetyl]amino]-3-(4-pyridin-2-ylpiperazin-1-yl)sulfonylpropanamide

C22H27N7O5S — CID 162657158

About (2R)-N-(1-cyanocyclopropyl)-2-[[2-(3-methyl-1,2-oxazol-5-yl)acetyl]amino]-3-(4-pyridin-2-ylpiperazin-1-yl)sulfonylpropanamide

(2R)-N-(1-cyanocyclopropyl)-2-[[2-(3-methyl-1,2-oxazol-5-yl)acetyl]amino]-3-(4-pyridin-2-ylpiperazin-1-yl)sulfonylpropanamide (PubChem CID 162657158) has the molecular formula C22H27N7O5S and a molecular weight of 501.57 g/mol. Its IUPAC name is (2R)-N-(1-cyanocyclopropyl)-2-[[2-(3-methyl-1,2-oxazol-5-yl)acetyl]amino]-3-(4-pyridin-2-ylpiperazin-1-yl)sulfonylpropanamide.

Molecular Properties

• Compound Name: (2R)-N-(1-cyanocyclopropyl)-2-[[2-(3-methyl-1,2-oxazol-5-yl)acetyl]amino]-3-(4-pyridin-2-ylpiperazin-1-yl)sulfonylpropanamide
• PubChem CID: 162657158
• Molecular Formula: C22H27N7O5S
• Molecular Weight: 501.57 g/mol
• Exact Mass: 501.18
• IUPAC Name: (2R)-N-(1-cyanocyclopropyl)-2-[[2-(3-methyl-1,2-oxazol-5-yl)acetyl]amino]-3-(4-pyridin-2-ylpiperazin-1-yl)sulfonylpropanamide
• SMILES: Cc1cc(CC(=O)N[C@@H](CS(=O)(=O)N2CCN(c3ccccn3)CC2)C(=O)NC2(C#N)CC2)on1
• InChI: InChI=1S/C22H27N7O5S/c1-16-12-17(34-27-16)13-20(30)25-18(21(31)26-22(15-23)5-6-22)14-35(32,33)29-10-8-28(9-11-29)19-4-2-3-7-24-19/h2-4,7,12,18H,5-6,8-11,13-14H2,1H3,(H,25,30)(H,26,31)/t18-/m0/s1
• InChIKey: VRLNXLKNWDZCJK-SFHVURJKSA-N
• XLogP: -0.27
• TPSA: 161.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.57
LogP ≤ 5	-0.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (2R)-N-(1-cyanocyclopropyl)-2-[[2-(3-methyl-1,2-oxazol-5-yl)acetyl]amino]-3-(4-pyridin-2-ylpiperazin-1-yl)sulfonylpropanamide?

The IUPAC name of (2R)-N-(1-cyanocyclopropyl)-2-[[2-(3-methyl-1,2-oxazol-5-yl)acetyl]amino]-3-(4-pyridin-2-ylpiperazin-1-yl)sulfonylpropanamide (CID 162657158) is (2R)-N-(1-cyanocyclopropyl)-2-[[2-(3-methyl-1,2-oxazol-5-yl)acetyl]amino]-3-(4-pyridin-2-ylpiperazin-1-yl)sulfonylpropanamide.

What is the SMILES notation for (2R)-N-(1-cyanocyclopropyl)-2-[[2-(3-methyl-1,2-oxazol-5-yl)acetyl]amino]-3-(4-pyridin-2-ylpiperazin-1-yl)sulfonylpropanamide?

The canonical SMILES for (2R)-N-(1-cyanocyclopropyl)-2-[[2-(3-methyl-1,2-oxazol-5-yl)acetyl]amino]-3-(4-pyridin-2-ylpiperazin-1-yl)sulfonylpropanamide is Cc1cc(CC(=O)N[C@@H](CS(=O)(=O)N2CCN(c3ccccn3)CC2)C(=O)NC2(C#N)CC2)on1.

What is the InChIKey of (2R)-N-(1-cyanocyclopropyl)-2-[[2-(3-methyl-1,2-oxazol-5-yl)acetyl]amino]-3-(4-pyridin-2-ylpiperazin-1-yl)sulfonylpropanamide?

The InChIKey is VRLNXLKNWDZCJK-SFHVURJKSA-N. The full InChI is InChI=1S/C22H27N7O5S/c1-16-12-17(34-27-16)13-20(30)25-18(21(31)26-22(15-23)5-6-22)14-35(32,33)29-10-8-28(9-11-29)19-4-2-3-7-24-19/h2-4,7,12,18H,5-6,8-11,13-14H2,1H3,(H,25,30)(H,26,31)/t18-/m0/s1.

What are the key properties of (2R)-N-(1-cyanocyclopropyl)-2-[[2-(3-methyl-1,2-oxazol-5-yl)acetyl]amino]-3-(4-pyridin-2-ylpiperazin-1-yl)sulfonylpropanamide?

(2R)-N-(1-cyanocyclopropyl)-2-[[2-(3-methyl-1,2-oxazol-5-yl)acetyl]amino]-3-(4-pyridin-2-ylpiperazin-1-yl)sulfonylpropanamide has a molecular weight of 501.57 g/mol, XLogP of -0.27, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-(1-cyanocyclopropyl)-2-[[2-(3-methyl-1,2-oxazol-5-yl)acetyl]amino]-3-(4-pyridin-2-ylpiperazin-1-yl)sulfonylpropanamide is sourced from PubChem (CID 162657158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).