1-[4-[4-[4-(diethylamino)phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]-2-(3,4-difluorophenyl)ethanone

C26H29F2N3OS — CID 3445283

About 1-[4-[4-[4-(diethylamino)phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]-2-(3,4-difluorophenyl)ethanone

1-[4-[4-[4-(diethylamino)phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]-2-(3,4-difluorophenyl)ethanone (PubChem CID 3445283) has the molecular formula C26H29F2N3OS and a molecular weight of 469.60 g/mol. Its IUPAC name is 1-[4-[4-[4-(diethylamino)phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]-2-(3,4-difluorophenyl)ethanone.

Molecular Properties

• Compound Name: 1-[4-[4-[4-(diethylamino)phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]-2-(3,4-difluorophenyl)ethanone
• PubChem CID: 3445283
• Molecular Formula: C26H29F2N3OS
• Molecular Weight: 469.60 g/mol
• Exact Mass: 469.20
• IUPAC Name: 1-[4-[4-[4-(diethylamino)phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]-2-(3,4-difluorophenyl)ethanone
• SMILES: CCN(CC)c1ccc(-c2csc(C3CCN(C(=O)Cc4ccc(F)c(F)c4)CC3)n2)cc1
• InChI: InChI=1S/C26H29F2N3OS/c1-3-30(4-2)21-8-6-19(7-9-21)24-17-33-26(29-24)20-11-13-31(14-12-20)25(32)16-18-5-10-22(27)23(28)15-18/h5-10,15,17,20H,3-4,11-14,16H2,1-2H3
• InChIKey: MIKHGANKIPTMFO-UHFFFAOYSA-N
• XLogP: 5.88
• TPSA: 36.44 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	469.60
LogP ≤ 5	5.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[4-(diethylamino)phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]-2-(3,4-difluorophenyl)ethanone?

The IUPAC name of 1-[4-[4-[4-(diethylamino)phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]-2-(3,4-difluorophenyl)ethanone (CID 3445283) is 1-[4-[4-[4-(diethylamino)phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]-2-(3,4-difluorophenyl)ethanone.

What is the SMILES notation for 1-[4-[4-[4-(diethylamino)phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]-2-(3,4-difluorophenyl)ethanone?

The canonical SMILES for 1-[4-[4-[4-(diethylamino)phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]-2-(3,4-difluorophenyl)ethanone is CCN(CC)c1ccc(-c2csc(C3CCN(C(=O)Cc4ccc(F)c(F)c4)CC3)n2)cc1.

What is the InChIKey of 1-[4-[4-[4-(diethylamino)phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]-2-(3,4-difluorophenyl)ethanone?

The InChIKey is MIKHGANKIPTMFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29F2N3OS/c1-3-30(4-2)21-8-6-19(7-9-21)24-17-33-26(29-24)20-11-13-31(14-12-20)25(32)16-18-5-10-22(27)23(28)15-18/h5-10,15,17,20H,3-4,11-14,16H2,1-2H3.

What are the key properties of 1-[4-[4-[4-(diethylamino)phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]-2-(3,4-difluorophenyl)ethanone?

1-[4-[4-[4-(diethylamino)phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]-2-(3,4-difluorophenyl)ethanone has a molecular weight of 469.60 g/mol, XLogP of 5.88, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-[4-(diethylamino)phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]-2-(3,4-difluorophenyl)ethanone is sourced from PubChem (CID 3445283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).