1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-3-[(3R,4S)-4-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]-1-(1,2,4-oxadiazol-3-ylmethyl)piperidin-3-yl]urea

C28H36FN7O3S — CID 87978718

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

1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-3-[(3R,4S)-4-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]-1-(1,2,4-oxadiazol-3-ylmethyl)piperidin-3-yl]urea (PubChem CID 87978718) has the molecular formula C28H36FN7O3S and a molecular weight of 569.71 g/mol. Its IUPAC name is 1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-3-[(3R,4S)-4-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]-1-(1,2,4-oxadiazol-3-ylmethyl)piperidin-3-yl]urea.

Molecular Properties

• Compound Name: 1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-3-[(3R,4S)-4-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]-1-(1,2,4-oxadiazol-3-ylmethyl)piperidin-3-yl]urea
• PubChem CID: 87978718
• Molecular Formula: C28H36FN7O3S
• Molecular Weight: 569.71 g/mol
• Exact Mass: 569.26
• IUPAC Name: 1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-3-[(3R,4S)-4-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]-1-(1,2,4-oxadiazol-3-ylmethyl)piperidin-3-yl]urea
• SMILES: CC(=O)c1sc(NC(=O)N[C@H]2CN(Cc3ncon3)CC[C@H]2CN2CCC[C@@H](Cc3ccc(F)cc3)C2)nc1C
• InChI: InChI=1S/C28H36FN7O3S/c1-18-26(19(2)37)40-28(31-18)33-27(38)32-24-15-36(16-25-30-17-39-34-25)11-9-22(24)14-35-10-3-4-21(13-35)12-20-5-7-23(29)8-6-20/h5-8,17,21-22,24H,3-4,9-16H2,1-2H3,(H2,31,32,33,38)/t21-,22-,24-/m0/s1
• InChIKey: RVEADHKXDKUSHR-FIXSFTCYSA-N
• XLogP: 4.14
• TPSA: 116.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	569.71
LogP ≤ 5	4.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-3-[(3R,4S)-4-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]-1-(1,2,4-oxadiazol-3-ylmethyl)piperidin-3-yl]urea (CID 87978718) is 1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-3-[(3R,4S)-4-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]-1-(1,2,4-oxadiazol-3-ylmethyl)piperidin-3-yl]urea.

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

The canonical SMILES for 1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-3-[(3R,4S)-4-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]-1-(1,2,4-oxadiazol-3-ylmethyl)piperidin-3-yl]urea is CC(=O)c1sc(NC(=O)N[C@H]2CN(Cc3ncon3)CC[C@H]2CN2CCC[C@@H](Cc3ccc(F)cc3)C2)nc1C.

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

The InChIKey is RVEADHKXDKUSHR-FIXSFTCYSA-N. The full InChI is InChI=1S/C28H36FN7O3S/c1-18-26(19(2)37)40-28(31-18)33-27(38)32-24-15-36(16-25-30-17-39-34-25)11-9-22(24)14-35-10-3-4-21(13-35)12-20-5-7-23(29)8-6-20/h5-8,17,21-22,24H,3-4,9-16H2,1-2H3,(H2,31,32,33,38)/t21-,22-,24-/m0/s1.

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

1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-3-[(3R,4S)-4-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]-1-(1,2,4-oxadiazol-3-ylmethyl)piperidin-3-yl]urea has a molecular weight of 569.71 g/mol, XLogP of 4.14, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-3-[(3R,4S)-4-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]-1-(1,2,4-oxadiazol-3-ylmethyl)piperidin-3-yl]urea is sourced from PubChem (CID 87978718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).