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

C29H38FN5O3S — CID 87979638

About 1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-3-[(3R,4S)-1-(cyclopropanecarbonyl)-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-(cyclopropanecarbonyl)-4-[[3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]piperidin-3-yl]urea (PubChem CID 87979638) has the molecular formula C29H38FN5O3S and a molecular weight of 555.72 g/mol. Its IUPAC name is 1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-3-[(3R,4S)-1-(cyclopropanecarbonyl)-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-(cyclopropanecarbonyl)-4-[[3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]piperidin-3-yl]urea
• PubChem CID: 87979638
• Molecular Formula: C29H38FN5O3S
• Molecular Weight: 555.72 g/mol
• Exact Mass: 555.27
• IUPAC Name: 1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-3-[(3R,4S)-1-(cyclopropanecarbonyl)-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)C3CC3)CC[C@H]2CN2CCCC(Cc3ccc(F)cc3)C2)nc1C
• InChI: InChI=1S/C29H38FN5O3S/c1-18-26(19(2)36)39-29(31-18)33-28(38)32-25-17-35(27(37)22-7-8-22)13-11-23(25)16-34-12-3-4-21(15-34)14-20-5-9-24(30)10-6-20/h5-6,9-10,21-23,25H,3-4,7-8,11-17H2,1-2H3,(H2,31,32,33,38)/t21?,23-,25-/m0/s1
• InChIKey: QYZCRHUUDLMPAO-XIAJTGEISA-N
• XLogP: 4.50
• TPSA: 94.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.72
LogP ≤ 5	4.50
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-(cyclopropanecarbonyl)-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-(cyclopropanecarbonyl)-4-[[3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]piperidin-3-yl]urea (CID 87979638) is 1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-3-[(3R,4S)-1-(cyclopropanecarbonyl)-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-(cyclopropanecarbonyl)-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-(cyclopropanecarbonyl)-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)C3CC3)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-(cyclopropanecarbonyl)-4-[[3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]piperidin-3-yl]urea?

The InChIKey is QYZCRHUUDLMPAO-XIAJTGEISA-N. The full InChI is InChI=1S/C29H38FN5O3S/c1-18-26(19(2)36)39-29(31-18)33-28(38)32-25-17-35(27(37)22-7-8-22)13-11-23(25)16-34-12-3-4-21(15-34)14-20-5-9-24(30)10-6-20/h5-6,9-10,21-23,25H,3-4,7-8,11-17H2,1-2H3,(H2,31,32,33,38)/t21?,23-,25-/m0/s1.

What are the key properties of 1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-3-[(3R,4S)-1-(cyclopropanecarbonyl)-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-(cyclopropanecarbonyl)-4-[[3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]piperidin-3-yl]urea has a molecular weight of 555.72 g/mol, XLogP of 4.50, 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-(cyclopropanecarbonyl)-4-[[3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]piperidin-3-yl]urea is sourced from PubChem (CID 87979638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).