(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide

C21H21N3O5S — CID 25444213

About (2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide

(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide (PubChem CID 25444213) has the molecular formula C21H21N3O5S and a molecular weight of 427.48 g/mol. Its IUPAC name is (2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide.

Molecular Properties

• Compound Name: (2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide
• PubChem CID: 25444213
• Molecular Formula: C21H21N3O5S
• Molecular Weight: 427.48 g/mol
• Exact Mass: 427.12
• IUPAC Name: (2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide
• SMILES: COc1ccc(Cc2nnc(S[C@@H](C)C(=O)NCc3ccc4c(c3)OCO4)o2)cc1
• InChI: InChI=1S/C21H21N3O5S/c1-13(20(25)22-11-15-5-8-17-18(9-15)28-12-27-17)30-21-24-23-19(29-21)10-14-3-6-16(26-2)7-4-14/h3-9,13H,10-12H2,1-2H3,(H,22,25)/t13-/m0/s1
• InChIKey: JSBJMVVBRIUMHF-ZDUSSCGKSA-N
• XLogP: 3.19
• TPSA: 95.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	427.48
LogP ≤ 5	3.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide?

The IUPAC name of (2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide (CID 25444213) is (2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide.

What is the SMILES notation for (2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide?

The canonical SMILES for (2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide is COc1ccc(Cc2nnc(S[C@@H](C)C(=O)NCc3ccc4c(c3)OCO4)o2)cc1.

What is the InChIKey of (2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide?

The InChIKey is JSBJMVVBRIUMHF-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H21N3O5S/c1-13(20(25)22-11-15-5-8-17-18(9-15)28-12-27-17)30-21-24-23-19(29-21)10-14-3-6-16(26-2)7-4-14/h3-9,13H,10-12H2,1-2H3,(H,22,25)/t13-/m0/s1.

What are the key properties of (2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide?

(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide has a molecular weight of 427.48 g/mol, XLogP of 3.19, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide is sourced from PubChem (CID 25444213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).