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

C30H42FN5O2S — CID 87979593

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

1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-3-[(3R,4R)-1-(cyclobutylmethyl)-3-[[3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]piperidin-4-yl]urea (PubChem CID 87979593) has the molecular formula C30H42FN5O2S and a molecular weight of 555.76 g/mol. Its IUPAC name is 1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-3-[(3R,4R)-1-(cyclobutylmethyl)-3-[[3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]piperidin-4-yl]urea.

Molecular Properties

• Compound Name: 1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-3-[(3R,4R)-1-(cyclobutylmethyl)-3-[[3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]piperidin-4-yl]urea
• PubChem CID: 87979593
• Molecular Formula: C30H42FN5O2S
• Molecular Weight: 555.76 g/mol
• Exact Mass: 555.30
• IUPAC Name: 1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-3-[(3R,4R)-1-(cyclobutylmethyl)-3-[[3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]piperidin-4-yl]urea
• SMILES: CC(=O)c1sc(NC(=O)N[C@@H]2CCN(CC3CCC3)C[C@H]2CN2CCCC(Cc3ccc(F)cc3)C2)nc1C
• InChI: InChI=1S/C30H42FN5O2S/c1-20-28(21(2)37)39-30(32-20)34-29(38)33-27-12-14-36(16-23-5-3-6-23)19-25(27)18-35-13-4-7-24(17-35)15-22-8-10-26(31)11-9-22/h8-11,23-25,27H,3-7,12-19H2,1-2H3,(H2,32,33,34,38)/t24?,25-,27-/m1/s1
• InChIKey: MGTSFFRVPHPJEN-PGBPLXCKSA-N
• XLogP: 5.36
• TPSA: 77.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.76
LogP ≤ 5	5.36
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,4R)-1-(cyclobutylmethyl)-3-[[3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]piperidin-4-yl]urea?

The IUPAC name of 1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-3-[(3R,4R)-1-(cyclobutylmethyl)-3-[[3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]piperidin-4-yl]urea (CID 87979593) is 1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-3-[(3R,4R)-1-(cyclobutylmethyl)-3-[[3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]piperidin-4-yl]urea.

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

The canonical SMILES for 1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-3-[(3R,4R)-1-(cyclobutylmethyl)-3-[[3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]piperidin-4-yl]urea is CC(=O)c1sc(NC(=O)N[C@@H]2CCN(CC3CCC3)C[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,4R)-1-(cyclobutylmethyl)-3-[[3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]piperidin-4-yl]urea?

The InChIKey is MGTSFFRVPHPJEN-PGBPLXCKSA-N. The full InChI is InChI=1S/C30H42FN5O2S/c1-20-28(21(2)37)39-30(32-20)34-29(38)33-27-12-14-36(16-23-5-3-6-23)19-25(27)18-35-13-4-7-24(17-35)15-22-8-10-26(31)11-9-22/h8-11,23-25,27H,3-7,12-19H2,1-2H3,(H2,32,33,34,38)/t24?,25-,27-/m1/s1.

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

1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-3-[(3R,4R)-1-(cyclobutylmethyl)-3-[[3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]piperidin-4-yl]urea has a molecular weight of 555.76 g/mol, XLogP of 5.36, 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-[(3R,4R)-1-(cyclobutylmethyl)-3-[[3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]piperidin-4-yl]urea is sourced from PubChem (CID 87979593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).