2-[4-[2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]phenoxy]-1-(2,6-dimethylpiperidin-1-yl)ethanone

C27H31N3O3S — CID 112789782

About 2-[4-[2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]phenoxy]-1-(2,6-dimethylpiperidin-1-yl)ethanone

2-[4-[2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]phenoxy]-1-(2,6-dimethylpiperidin-1-yl)ethanone (PubChem CID 112789782) has the molecular formula C27H31N3O3S and a molecular weight of 477.63 g/mol. Its IUPAC name is 2-[4-[2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]phenoxy]-1-(2,6-dimethylpiperidin-1-yl)ethanone.

Molecular Properties

• Compound Name: 2-[4-[2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]phenoxy]-1-(2,6-dimethylpiperidin-1-yl)ethanone
• PubChem CID: 112789782
• Molecular Formula: C27H31N3O3S
• Molecular Weight: 477.63 g/mol
• Exact Mass: 477.21
• IUPAC Name: 2-[4-[2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]phenoxy]-1-(2,6-dimethylpiperidin-1-yl)ethanone
• SMILES: CC1CCCC(C)N1C(=O)COc1ccc(C(=O)N2CCCC2c2nc3ccccc3s2)cc1
• InChI: InChI=1S/C27H31N3O3S/c1-18-7-5-8-19(2)30(18)25(31)17-33-21-14-12-20(13-15-21)27(32)29-16-6-10-23(29)26-28-22-9-3-4-11-24(22)34-26/h3-4,9,11-15,18-19,23H,5-8,10,16-17H2,1-2H3
• InChIKey: VJEDAVKMNVKTSQ-UHFFFAOYSA-N
• XLogP: 5.44
• TPSA: 62.74 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	477.63
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]phenoxy]-1-(2,6-dimethylpiperidin-1-yl)ethanone?

The IUPAC name of 2-[4-[2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]phenoxy]-1-(2,6-dimethylpiperidin-1-yl)ethanone (CID 112789782) is 2-[4-[2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]phenoxy]-1-(2,6-dimethylpiperidin-1-yl)ethanone.

What is the SMILES notation for 2-[4-[2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]phenoxy]-1-(2,6-dimethylpiperidin-1-yl)ethanone?

The canonical SMILES for 2-[4-[2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]phenoxy]-1-(2,6-dimethylpiperidin-1-yl)ethanone is CC1CCCC(C)N1C(=O)COc1ccc(C(=O)N2CCCC2c2nc3ccccc3s2)cc1.

What is the InChIKey of 2-[4-[2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]phenoxy]-1-(2,6-dimethylpiperidin-1-yl)ethanone?

The InChIKey is VJEDAVKMNVKTSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O3S/c1-18-7-5-8-19(2)30(18)25(31)17-33-21-14-12-20(13-15-21)27(32)29-16-6-10-23(29)26-28-22-9-3-4-11-24(22)34-26/h3-4,9,11-15,18-19,23H,5-8,10,16-17H2,1-2H3.

What are the key properties of 2-[4-[2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]phenoxy]-1-(2,6-dimethylpiperidin-1-yl)ethanone?

2-[4-[2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]phenoxy]-1-(2,6-dimethylpiperidin-1-yl)ethanone has a molecular weight of 477.63 g/mol, XLogP of 5.44, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]phenoxy]-1-(2,6-dimethylpiperidin-1-yl)ethanone is sourced from PubChem (CID 112789782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).