[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 2-[(2S)-1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl]sulfanylacetate

C18H24N4O5S — CID 7953468

About [2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 2-[(2S)-1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl]sulfanylacetate

[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 2-[(2S)-1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl]sulfanylacetate (PubChem CID 7953468) has the molecular formula C18H24N4O5S and a molecular weight of 408.48 g/mol. Its IUPAC name is [2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 2-[(2S)-1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl]sulfanylacetate.

Molecular Properties

• Compound Name: [2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 2-[(2S)-1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl]sulfanylacetate
• PubChem CID: 7953468
• Molecular Formula: C18H24N4O5S
• Molecular Weight: 408.48 g/mol
• Exact Mass: 408.15
• IUPAC Name: [2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 2-[(2S)-1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl]sulfanylacetate
• SMILES: Cc1cc(NC(=O)[C@H](C)SCC(=O)OCC(=O)NC2(C#N)CCCCC2)no1
• InChI: InChI=1S/C18H24N4O5S/c1-12-8-14(22-27-12)20-17(25)13(2)28-10-16(24)26-9-15(23)21-18(11-19)6-4-3-5-7-18/h8,13H,3-7,9-10H2,1-2H3,(H,21,23)(H,20,22,25)/t13-/m0/s1
• InChIKey: IMQHFPNKDPBAHK-ZDUSSCGKSA-N
• XLogP: 1.93
• TPSA: 134.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	408.48
LogP ≤ 5	1.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 2-[(2S)-1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl]sulfanylacetate?

The IUPAC name of [2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 2-[(2S)-1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl]sulfanylacetate (CID 7953468) is [2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 2-[(2S)-1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl]sulfanylacetate.

What is the SMILES notation for [2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 2-[(2S)-1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl]sulfanylacetate?

The canonical SMILES for [2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 2-[(2S)-1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl]sulfanylacetate is Cc1cc(NC(=O)[C@H](C)SCC(=O)OCC(=O)NC2(C#N)CCCCC2)no1.

What is the InChIKey of [2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 2-[(2S)-1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl]sulfanylacetate?

The InChIKey is IMQHFPNKDPBAHK-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H24N4O5S/c1-12-8-14(22-27-12)20-17(25)13(2)28-10-16(24)26-9-15(23)21-18(11-19)6-4-3-5-7-18/h8,13H,3-7,9-10H2,1-2H3,(H,21,23)(H,20,22,25)/t13-/m0/s1.

What are the key properties of [2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 2-[(2S)-1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl]sulfanylacetate?

[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 2-[(2S)-1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl]sulfanylacetate has a molecular weight of 408.48 g/mol, XLogP of 1.93, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 2-[(2S)-1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl]sulfanylacetate is sourced from PubChem (CID 7953468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).