3-[[7-[5-chloro-3-methyl-2-[(3S)-piperidin-3-yl]oxyphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-5,5-dimethyl-1,3-oxazolidine-2,4-dione

C25H26ClN3O4S — CID 138609907

About 3-[[7-[5-chloro-3-methyl-2-[(3S)-piperidin-3-yl]oxyphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-5,5-dimethyl-1,3-oxazolidine-2,4-dione

3-[[7-[5-chloro-3-methyl-2-[(3S)-piperidin-3-yl]oxyphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-5,5-dimethyl-1,3-oxazolidine-2,4-dione (PubChem CID 138609907) has the molecular formula C25H26ClN3O4S and a molecular weight of 500.02 g/mol. Its IUPAC name is 3-[[7-[5-chloro-3-methyl-2-[(3S)-piperidin-3-yl]oxyphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-5,5-dimethyl-1,3-oxazolidine-2,4-dione.

Molecular Properties

• Compound Name: 3-[[7-[5-chloro-3-methyl-2-[(3S)-piperidin-3-yl]oxyphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-5,5-dimethyl-1,3-oxazolidine-2,4-dione
• PubChem CID: 138609907
• Molecular Formula: C25H26ClN3O4S
• Molecular Weight: 500.02 g/mol
• Exact Mass: 499.13
• IUPAC Name: 3-[[7-[5-chloro-3-methyl-2-[(3S)-piperidin-3-yl]oxyphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-5,5-dimethyl-1,3-oxazolidine-2,4-dione
• SMILES: Cc1cc(Cl)cc(-c2ccnc3cc(CN4C(=O)OC(C)(C)C4=O)sc23)c1O[C@H]1CCCNC1
• InChI: InChI=1S/C25H26ClN3O4S/c1-14-9-15(26)10-19(21(14)32-16-5-4-7-27-12-16)18-6-8-28-20-11-17(34-22(18)20)13-29-23(30)25(2,3)33-24(29)31/h6,8-11,16,27H,4-5,7,12-13H2,1-3H3/t16-/m0/s1
• InChIKey: NNTYJRNRWPOILZ-INIZCTEOSA-N
• XLogP: 5.31
• TPSA: 80.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.02
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[[7-[5-chloro-3-methyl-2-[(3S)-piperidin-3-yl]oxyphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-5,5-dimethyl-1,3-oxazolidine-2,4-dione?

The IUPAC name of 3-[[7-[5-chloro-3-methyl-2-[(3S)-piperidin-3-yl]oxyphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-5,5-dimethyl-1,3-oxazolidine-2,4-dione (CID 138609907) is 3-[[7-[5-chloro-3-methyl-2-[(3S)-piperidin-3-yl]oxyphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-5,5-dimethyl-1,3-oxazolidine-2,4-dione.

What is the SMILES notation for 3-[[7-[5-chloro-3-methyl-2-[(3S)-piperidin-3-yl]oxyphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-5,5-dimethyl-1,3-oxazolidine-2,4-dione?

The canonical SMILES for 3-[[7-[5-chloro-3-methyl-2-[(3S)-piperidin-3-yl]oxyphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-5,5-dimethyl-1,3-oxazolidine-2,4-dione is Cc1cc(Cl)cc(-c2ccnc3cc(CN4C(=O)OC(C)(C)C4=O)sc23)c1O[C@H]1CCCNC1.

What is the InChIKey of 3-[[7-[5-chloro-3-methyl-2-[(3S)-piperidin-3-yl]oxyphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-5,5-dimethyl-1,3-oxazolidine-2,4-dione?

The InChIKey is NNTYJRNRWPOILZ-INIZCTEOSA-N. The full InChI is InChI=1S/C25H26ClN3O4S/c1-14-9-15(26)10-19(21(14)32-16-5-4-7-27-12-16)18-6-8-28-20-11-17(34-22(18)20)13-29-23(30)25(2,3)33-24(29)31/h6,8-11,16,27H,4-5,7,12-13H2,1-3H3/t16-/m0/s1.

What are the key properties of 3-[[7-[5-chloro-3-methyl-2-[(3S)-piperidin-3-yl]oxyphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-5,5-dimethyl-1,3-oxazolidine-2,4-dione?

3-[[7-[5-chloro-3-methyl-2-[(3S)-piperidin-3-yl]oxyphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-5,5-dimethyl-1,3-oxazolidine-2,4-dione has a molecular weight of 500.02 g/mol, XLogP of 5.31, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[7-[5-chloro-3-methyl-2-[(3S)-piperidin-3-yl]oxyphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-5,5-dimethyl-1,3-oxazolidine-2,4-dione is sourced from PubChem (CID 138609907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).