methyl 2-[(2S)-1-[2-[[5-(1H-indol-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]-3-oxopiperazin-2-yl]acetate

C19H19N5O5S — CID 135931321

About methyl 2-[(2S)-1-[2-[[5-(1H-indol-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]-3-oxopiperazin-2-yl]acetate

methyl 2-[(2S)-1-[2-[[5-(1H-indol-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]-3-oxopiperazin-2-yl]acetate (PubChem CID 135931321) has the molecular formula C19H19N5O5S and a molecular weight of 429.46 g/mol. Its IUPAC name is methyl 2-[(2S)-1-[2-[[5-(1H-indol-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]-3-oxopiperazin-2-yl]acetate.

Molecular Properties

• Compound Name: methyl 2-[(2S)-1-[2-[[5-(1H-indol-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]-3-oxopiperazin-2-yl]acetate
• PubChem CID: 135931321
• Molecular Formula: C19H19N5O5S
• Molecular Weight: 429.46 g/mol
• Exact Mass: 429.11
• IUPAC Name: methyl 2-[(2S)-1-[2-[[5-(1H-indol-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]-3-oxopiperazin-2-yl]acetate
• SMILES: COC(=O)C[C@H]1C(=O)NCCN1C(=O)CSc1nnc(-c2c[nH]c3ccccc23)o1
• InChI: InChI=1S/C19H19N5O5S/c1-28-16(26)8-14-17(27)20-6-7-24(14)15(25)10-30-19-23-22-18(29-19)12-9-21-13-5-3-2-4-11(12)13/h2-5,9,14,21H,6-8,10H2,1H3,(H,20,27)/t14-/m0/s1
• InChIKey: BVERXWHIWGGEQM-AWEZNQCLSA-N
• XLogP: 1.20
• TPSA: 130.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	429.46
LogP ≤ 5	1.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2S)-1-[2-[[5-(1H-indol-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]-3-oxopiperazin-2-yl]acetate?

The IUPAC name of methyl 2-[(2S)-1-[2-[[5-(1H-indol-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]-3-oxopiperazin-2-yl]acetate (CID 135931321) is methyl 2-[(2S)-1-[2-[[5-(1H-indol-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]-3-oxopiperazin-2-yl]acetate.

What is the SMILES notation for methyl 2-[(2S)-1-[2-[[5-(1H-indol-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]-3-oxopiperazin-2-yl]acetate?

The canonical SMILES for methyl 2-[(2S)-1-[2-[[5-(1H-indol-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]-3-oxopiperazin-2-yl]acetate is COC(=O)C[C@H]1C(=O)NCCN1C(=O)CSc1nnc(-c2c[nH]c3ccccc23)o1.

What is the InChIKey of methyl 2-[(2S)-1-[2-[[5-(1H-indol-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]-3-oxopiperazin-2-yl]acetate?

The InChIKey is BVERXWHIWGGEQM-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H19N5O5S/c1-28-16(26)8-14-17(27)20-6-7-24(14)15(25)10-30-19-23-22-18(29-19)12-9-21-13-5-3-2-4-11(12)13/h2-5,9,14,21H,6-8,10H2,1H3,(H,20,27)/t14-/m0/s1.

What are the key properties of methyl 2-[(2S)-1-[2-[[5-(1H-indol-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]-3-oxopiperazin-2-yl]acetate?

methyl 2-[(2S)-1-[2-[[5-(1H-indol-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]-3-oxopiperazin-2-yl]acetate has a molecular weight of 429.46 g/mol, XLogP of 1.20, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[(2S)-1-[2-[[5-(1H-indol-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]-3-oxopiperazin-2-yl]acetate is sourced from PubChem (CID 135931321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).