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

C30H40FN5O3S — CID 87978533

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

1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-3-[(3R,4S)-1-(cyclobutanecarbonyl)-4-[[3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]piperidin-3-yl]urea (PubChem CID 87978533) has the molecular formula C30H40FN5O3S and a molecular weight of 569.75 g/mol. Its IUPAC name is 1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-3-[(3R,4S)-1-(cyclobutanecarbonyl)-4-[[3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]piperidin-3-yl]urea.

Molecular Properties

• Compound Name: 1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-3-[(3R,4S)-1-(cyclobutanecarbonyl)-4-[[3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]piperidin-3-yl]urea
• PubChem CID: 87978533
• Molecular Formula: C30H40FN5O3S
• Molecular Weight: 569.75 g/mol
• Exact Mass: 569.28
• IUPAC Name: 1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-3-[(3R,4S)-1-(cyclobutanecarbonyl)-4-[[3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]piperidin-3-yl]urea
• SMILES: CC(=O)c1sc(NC(=O)N[C@H]2CN(C(=O)C3CCC3)CC[C@H]2CN2CCCC(Cc3ccc(F)cc3)C2)nc1C
• InChI: InChI=1S/C30H40FN5O3S/c1-19-27(20(2)37)40-30(32-19)34-29(39)33-26-18-36(28(38)23-6-3-7-23)14-12-24(26)17-35-13-4-5-22(16-35)15-21-8-10-25(31)11-9-21/h8-11,22-24,26H,3-7,12-18H2,1-2H3,(H2,32,33,34,39)/t22?,24-,26-/m0/s1
• InChIKey: FCXYMCCDGJKWLV-MMOCMJAISA-N
• XLogP: 4.89
• TPSA: 94.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	569.75
LogP ≤ 5	4.89
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-[(3R,4S)-1-(cyclobutanecarbonyl)-4-[[3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]piperidin-3-yl]urea?

The IUPAC name of 1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-3-[(3R,4S)-1-(cyclobutanecarbonyl)-4-[[3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]piperidin-3-yl]urea (CID 87978533) is 1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-3-[(3R,4S)-1-(cyclobutanecarbonyl)-4-[[3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]piperidin-3-yl]urea.

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

The canonical SMILES for 1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-3-[(3R,4S)-1-(cyclobutanecarbonyl)-4-[[3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]piperidin-3-yl]urea is CC(=O)c1sc(NC(=O)N[C@H]2CN(C(=O)C3CCC3)CC[C@H]2CN2CCCC(Cc3ccc(F)cc3)C2)nc1C.

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

The InChIKey is FCXYMCCDGJKWLV-MMOCMJAISA-N. The full InChI is InChI=1S/C30H40FN5O3S/c1-19-27(20(2)37)40-30(32-19)34-29(39)33-26-18-36(28(38)23-6-3-7-23)14-12-24(26)17-35-13-4-5-22(16-35)15-21-8-10-25(31)11-9-21/h8-11,22-24,26H,3-7,12-18H2,1-2H3,(H2,32,33,34,39)/t22?,24-,26-/m0/s1.

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

1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-3-[(3R,4S)-1-(cyclobutanecarbonyl)-4-[[3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]piperidin-3-yl]urea has a molecular weight of 569.75 g/mol, XLogP of 4.89, 8 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-[(3R,4S)-1-(cyclobutanecarbonyl)-4-[[3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]piperidin-3-yl]urea is sourced from PubChem (CID 87978533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).