(3S)-1-[(2,3-difluorophenyl)methyl]-3-hydroxy-3-[[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]methyl]piperidin-2-one

C19H23F2N3O2S — CID 25479873

About (3S)-1-[(2,3-difluorophenyl)methyl]-3-hydroxy-3-[[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]methyl]piperidin-2-one

(3S)-1-[(2,3-difluorophenyl)methyl]-3-hydroxy-3-[[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]methyl]piperidin-2-one (PubChem CID 25479873) has the molecular formula C19H23F2N3O2S and a molecular weight of 395.48 g/mol. Its IUPAC name is (3S)-1-[(2,3-difluorophenyl)methyl]-3-hydroxy-3-[[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]methyl]piperidin-2-one.

Molecular Properties

• Compound Name: (3S)-1-[(2,3-difluorophenyl)methyl]-3-hydroxy-3-[[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]methyl]piperidin-2-one
• PubChem CID: 25479873
• Molecular Formula: C19H23F2N3O2S
• Molecular Weight: 395.48 g/mol
• Exact Mass: 395.15
• IUPAC Name: (3S)-1-[(2,3-difluorophenyl)methyl]-3-hydroxy-3-[[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]methyl]piperidin-2-one
• SMILES: Cc1nc(CN(C)C[C@@]2(O)CCCN(Cc3cccc(F)c3F)C2=O)cs1
• InChI: InChI=1S/C19H23F2N3O2S/c1-13-22-15(11-27-13)10-23(2)12-19(26)7-4-8-24(18(19)25)9-14-5-3-6-16(20)17(14)21/h3,5-6,11,26H,4,7-10,12H2,1-2H3/t19-/m0/s1
• InChIKey: KKLCCYUDCLECQX-IBGZPJMESA-N
• XLogP: 2.72
• TPSA: 56.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	395.48
LogP ≤ 5	2.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[(2,3-difluorophenyl)methyl]-3-hydroxy-3-[[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]methyl]piperidin-2-one?

The IUPAC name of (3S)-1-[(2,3-difluorophenyl)methyl]-3-hydroxy-3-[[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]methyl]piperidin-2-one (CID 25479873) is (3S)-1-[(2,3-difluorophenyl)methyl]-3-hydroxy-3-[[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]methyl]piperidin-2-one.

What is the SMILES notation for (3S)-1-[(2,3-difluorophenyl)methyl]-3-hydroxy-3-[[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]methyl]piperidin-2-one?

The canonical SMILES for (3S)-1-[(2,3-difluorophenyl)methyl]-3-hydroxy-3-[[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]methyl]piperidin-2-one is Cc1nc(CN(C)C[C@@]2(O)CCCN(Cc3cccc(F)c3F)C2=O)cs1.

What is the InChIKey of (3S)-1-[(2,3-difluorophenyl)methyl]-3-hydroxy-3-[[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]methyl]piperidin-2-one?

The InChIKey is KKLCCYUDCLECQX-IBGZPJMESA-N. The full InChI is InChI=1S/C19H23F2N3O2S/c1-13-22-15(11-27-13)10-23(2)12-19(26)7-4-8-24(18(19)25)9-14-5-3-6-16(20)17(14)21/h3,5-6,11,26H,4,7-10,12H2,1-2H3/t19-/m0/s1.

What are the key properties of (3S)-1-[(2,3-difluorophenyl)methyl]-3-hydroxy-3-[[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]methyl]piperidin-2-one?

(3S)-1-[(2,3-difluorophenyl)methyl]-3-hydroxy-3-[[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]methyl]piperidin-2-one has a molecular weight of 395.48 g/mol, XLogP of 2.72, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-1-[(2,3-difluorophenyl)methyl]-3-hydroxy-3-[[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]methyl]piperidin-2-one is sourced from PubChem (CID 25479873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).