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

C31H42FN5O4S — CID 87978641

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-(oxane-4-carbonyl)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-(oxane-4-carbonyl)piperidin-3-yl]urea (PubChem CID 87978641) has the molecular formula C31H42FN5O4S and a molecular weight of 599.77 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-(oxane-4-carbonyl)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-(oxane-4-carbonyl)piperidin-3-yl]urea
• PubChem CID: 87978641
• Molecular Formula: C31H42FN5O4S
• Molecular Weight: 599.77 g/mol
• Exact Mass: 599.29
• 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-(oxane-4-carbonyl)piperidin-3-yl]urea
• SMILES: CC(=O)c1sc(NC(=O)N[C@H]2CN(C(=O)C3CCOCC3)CC[C@H]2CN2CCC[C@@H](Cc3ccc(F)cc3)C2)nc1C
• InChI: InChI=1S/C31H42FN5O4S/c1-20-28(21(2)38)42-31(33-20)35-30(40)34-27-19-37(29(39)24-10-14-41-15-11-24)13-9-25(27)18-36-12-3-4-23(17-36)16-22-5-7-26(32)8-6-22/h5-8,23-25,27H,3-4,9-19H2,1-2H3,(H2,33,34,35,40)/t23-,25-,27-/m0/s1
• InChIKey: ABTYEFIQKNTICU-RMDSEJHCSA-N
• XLogP: 4.51
• TPSA: 103.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	599.77
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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-(oxane-4-carbonyl)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-(oxane-4-carbonyl)piperidin-3-yl]urea (CID 87978641) 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-(oxane-4-carbonyl)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-(oxane-4-carbonyl)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-(oxane-4-carbonyl)piperidin-3-yl]urea is CC(=O)c1sc(NC(=O)N[C@H]2CN(C(=O)C3CCOCC3)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-(oxane-4-carbonyl)piperidin-3-yl]urea?

The InChIKey is ABTYEFIQKNTICU-RMDSEJHCSA-N. The full InChI is InChI=1S/C31H42FN5O4S/c1-20-28(21(2)38)42-31(33-20)35-30(40)34-27-19-37(29(39)24-10-14-41-15-11-24)13-9-25(27)18-36-12-3-4-23(17-36)16-22-5-7-26(32)8-6-22/h5-8,23-25,27H,3-4,9-19H2,1-2H3,(H2,33,34,35,40)/t23-,25-,27-/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-(oxane-4-carbonyl)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-(oxane-4-carbonyl)piperidin-3-yl]urea has a molecular weight of 599.77 g/mol, XLogP of 4.51, 8 rotatable bonds, 2 hydrogen bond donors, and 7 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-(oxane-4-carbonyl)piperidin-3-yl]urea is sourced from PubChem (CID 87978641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).