1-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one

C23H22N4O2S — CID 17413481

About 1-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one

1-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one (PubChem CID 17413481) has the molecular formula C23H22N4O2S and a molecular weight of 418.52 g/mol. Its IUPAC name is 1-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one.

Molecular Properties

• Compound Name: 1-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one
• PubChem CID: 17413481
• Molecular Formula: C23H22N4O2S
• Molecular Weight: 418.52 g/mol
• Exact Mass: 418.15
• IUPAC Name: 1-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one
• SMILES: Cc1ccc(-c2noc(CCC(=O)N3CCCC3c3nc4ccccc4s3)n2)cc1
• InChI: InChI=1S/C23H22N4O2S/c1-15-8-10-16(11-9-15)22-25-20(29-26-22)12-13-21(28)27-14-4-6-18(27)23-24-17-5-2-3-7-19(17)30-23/h2-3,5,7-11,18H,4,6,12-14H2,1H3
• InChIKey: RWVXMOBMSAIJLE-UHFFFAOYSA-N
• XLogP: 4.95
• TPSA: 72.12 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	418.52
LogP ≤ 5	4.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one?

The IUPAC name of 1-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one (CID 17413481) is 1-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one.

What is the SMILES notation for 1-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one?

The canonical SMILES for 1-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one is Cc1ccc(-c2noc(CCC(=O)N3CCCC3c3nc4ccccc4s3)n2)cc1.

What is the InChIKey of 1-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one?

The InChIKey is RWVXMOBMSAIJLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O2S/c1-15-8-10-16(11-9-15)22-25-20(29-26-22)12-13-21(28)27-14-4-6-18(27)23-24-17-5-2-3-7-19(17)30-23/h2-3,5,7-11,18H,4,6,12-14H2,1H3.

What are the key properties of 1-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one?

1-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one has a molecular weight of 418.52 g/mol, XLogP of 4.95, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one is sourced from PubChem (CID 17413481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).