1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-3-[(2S)-4-[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]-4-oxo-1-piperidin-1-ylbutan-2-yl]urea

C28H38FN5O3S — CID 10187291

About 1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-3-[(2S)-4-[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]-4-oxo-1-piperidin-1-ylbutan-2-yl]urea

1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-3-[(2S)-4-[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]-4-oxo-1-piperidin-1-ylbutan-2-yl]urea (PubChem CID 10187291) has the molecular formula C28H38FN5O3S and a molecular weight of 543.71 g/mol. Its IUPAC name is 1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-3-[(2S)-4-[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]-4-oxo-1-piperidin-1-ylbutan-2-yl]urea.

Molecular Properties

• Compound Name: 1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-3-[(2S)-4-[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]-4-oxo-1-piperidin-1-ylbutan-2-yl]urea
• PubChem CID: 10187291
• Molecular Formula: C28H38FN5O3S
• Molecular Weight: 543.71 g/mol
• Exact Mass: 543.27
• IUPAC Name: 1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-3-[(2S)-4-[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]-4-oxo-1-piperidin-1-ylbutan-2-yl]urea
• SMILES: CC(=O)c1sc(NC(=O)N[C@@H](CC(=O)N2CCC[C@@H](Cc3ccc(F)cc3)C2)CN2CCCCC2)nc1C
• InChI: InChI=1S/C28H38FN5O3S/c1-19-26(20(2)35)38-28(30-19)32-27(37)31-24(18-33-12-4-3-5-13-33)16-25(36)34-14-6-7-22(17-34)15-21-8-10-23(29)11-9-21/h8-11,22,24H,3-7,12-18H2,1-2H3,(H2,30,31,32,37)/t22-,24-/m0/s1
• InChIKey: VSRNJBYYNKPPDI-UPVQGACJSA-N
• XLogP: 4.64
• TPSA: 94.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.71
LogP ≤ 5	4.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-3-[(2S)-4-[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]-4-oxo-1-piperidin-1-ylbutan-2-yl]urea?

The IUPAC name of 1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-3-[(2S)-4-[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]-4-oxo-1-piperidin-1-ylbutan-2-yl]urea (CID 10187291) is 1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-3-[(2S)-4-[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]-4-oxo-1-piperidin-1-ylbutan-2-yl]urea.

What is the SMILES notation for 1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-3-[(2S)-4-[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]-4-oxo-1-piperidin-1-ylbutan-2-yl]urea?

The canonical SMILES for 1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-3-[(2S)-4-[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]-4-oxo-1-piperidin-1-ylbutan-2-yl]urea is CC(=O)c1sc(NC(=O)N[C@@H](CC(=O)N2CCC[C@@H](Cc3ccc(F)cc3)C2)CN2CCCCC2)nc1C.

What is the InChIKey of 1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-3-[(2S)-4-[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]-4-oxo-1-piperidin-1-ylbutan-2-yl]urea?

The InChIKey is VSRNJBYYNKPPDI-UPVQGACJSA-N. The full InChI is InChI=1S/C28H38FN5O3S/c1-19-26(20(2)35)38-28(30-19)32-27(37)31-24(18-33-12-4-3-5-13-33)16-25(36)34-14-6-7-22(17-34)15-21-8-10-23(29)11-9-21/h8-11,22,24H,3-7,12-18H2,1-2H3,(H2,30,31,32,37)/t22-,24-/m0/s1.

What are the key properties of 1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-3-[(2S)-4-[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]-4-oxo-1-piperidin-1-ylbutan-2-yl]urea?

1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-3-[(2S)-4-[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]-4-oxo-1-piperidin-1-ylbutan-2-yl]urea has a molecular weight of 543.71 g/mol, XLogP of 4.64, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-3-[(2S)-4-[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]-4-oxo-1-piperidin-1-ylbutan-2-yl]urea is sourced from PubChem (CID 10187291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).