ethyl N-[(3S)-1-[2-[(2S)-1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl]sulfanylacetyl]piperidin-3-yl]carbamate

C17H26N4O5S — CID 51951715

About ethyl N-[(3S)-1-[2-[(2S)-1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl]sulfanylacetyl]piperidin-3-yl]carbamate

ethyl N-[(3S)-1-[2-[(2S)-1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl]sulfanylacetyl]piperidin-3-yl]carbamate (PubChem CID 51951715) has the molecular formula C17H26N4O5S and a molecular weight of 398.49 g/mol. Its IUPAC name is ethyl N-[(3S)-1-[2-[(2S)-1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl]sulfanylacetyl]piperidin-3-yl]carbamate.

Molecular Properties

• Compound Name: ethyl N-[(3S)-1-[2-[(2S)-1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl]sulfanylacetyl]piperidin-3-yl]carbamate
• PubChem CID: 51951715
• Molecular Formula: C17H26N4O5S
• Molecular Weight: 398.49 g/mol
• Exact Mass: 398.16
• IUPAC Name: ethyl N-[(3S)-1-[2-[(2S)-1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl]sulfanylacetyl]piperidin-3-yl]carbamate
• SMILES: CCOC(=O)N[C@H]1CCCN(C(=O)CS[C@@H](C)C(=O)Nc2cc(C)on2)C1
• InChI: InChI=1S/C17H26N4O5S/c1-4-25-17(24)18-13-6-5-7-21(9-13)15(22)10-27-12(3)16(23)19-14-8-11(2)26-20-14/h8,12-13H,4-7,9-10H2,1-3H3,(H,18,24)(H,19,20,23)/t12-,13-/m0/s1
• InChIKey: VUQGCCNMCWPUDM-STQMWFEESA-N
• XLogP: 1.78
• TPSA: 113.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	398.49
LogP ≤ 5	1.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of ethyl N-[(3S)-1-[2-[(2S)-1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl]sulfanylacetyl]piperidin-3-yl]carbamate?

The IUPAC name of ethyl N-[(3S)-1-[2-[(2S)-1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl]sulfanylacetyl]piperidin-3-yl]carbamate (CID 51951715) is ethyl N-[(3S)-1-[2-[(2S)-1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl]sulfanylacetyl]piperidin-3-yl]carbamate.

What is the SMILES notation for ethyl N-[(3S)-1-[2-[(2S)-1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl]sulfanylacetyl]piperidin-3-yl]carbamate?

The canonical SMILES for ethyl N-[(3S)-1-[2-[(2S)-1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl]sulfanylacetyl]piperidin-3-yl]carbamate is CCOC(=O)N[C@H]1CCCN(C(=O)CS[C@@H](C)C(=O)Nc2cc(C)on2)C1.

What is the InChIKey of ethyl N-[(3S)-1-[2-[(2S)-1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl]sulfanylacetyl]piperidin-3-yl]carbamate?

The InChIKey is VUQGCCNMCWPUDM-STQMWFEESA-N. The full InChI is InChI=1S/C17H26N4O5S/c1-4-25-17(24)18-13-6-5-7-21(9-13)15(22)10-27-12(3)16(23)19-14-8-11(2)26-20-14/h8,12-13H,4-7,9-10H2,1-3H3,(H,18,24)(H,19,20,23)/t12-,13-/m0/s1.

What are the key properties of ethyl N-[(3S)-1-[2-[(2S)-1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl]sulfanylacetyl]piperidin-3-yl]carbamate?

ethyl N-[(3S)-1-[2-[(2S)-1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl]sulfanylacetyl]piperidin-3-yl]carbamate has a molecular weight of 398.49 g/mol, XLogP of 1.78, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl N-[(3S)-1-[2-[(2S)-1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl]sulfanylacetyl]piperidin-3-yl]carbamate is sourced from PubChem (CID 51951715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).