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

C27H37F2N5O2S — CID 87979836

About 1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-3-[(3R,4S)-1-(2-fluoroethyl)-4-[[(3S)-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-(2-fluoroethyl)-4-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]piperidin-3-yl]urea (PubChem CID 87979836) has the molecular formula C27H37F2N5O2S and a molecular weight of 533.69 g/mol. Its IUPAC name is 1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-3-[(3R,4S)-1-(2-fluoroethyl)-4-[[(3S)-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-(2-fluoroethyl)-4-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]piperidin-3-yl]urea
• PubChem CID: 87979836
• Molecular Formula: C27H37F2N5O2S
• Molecular Weight: 533.69 g/mol
• Exact Mass: 533.26
• IUPAC Name: 1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-3-[(3R,4S)-1-(2-fluoroethyl)-4-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]piperidin-3-yl]urea
• SMILES: CC(=O)c1sc(NC(=O)N[C@H]2CN(CCF)CC[C@H]2CN2CCC[C@@H](Cc3ccc(F)cc3)C2)nc1C
• InChI: InChI=1S/C27H37F2N5O2S/c1-18-25(19(2)35)37-27(30-18)32-26(36)31-24-17-33(13-10-28)12-9-22(24)16-34-11-3-4-21(15-34)14-20-5-7-23(29)8-6-20/h5-8,21-22,24H,3-4,9-17H2,1-2H3,(H2,30,31,32,36)/t21-,22-,24-/m0/s1
• InChIKey: KPAYEHBENMIRQR-FIXSFTCYSA-N
• XLogP: 4.53
• TPSA: 77.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.69
LogP ≤ 5	4.53
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-(2-fluoroethyl)-4-[[(3S)-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-(2-fluoroethyl)-4-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]piperidin-3-yl]urea (CID 87979836) is 1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-3-[(3R,4S)-1-(2-fluoroethyl)-4-[[(3S)-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-(2-fluoroethyl)-4-[[(3S)-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-(2-fluoroethyl)-4-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]piperidin-3-yl]urea is CC(=O)c1sc(NC(=O)N[C@H]2CN(CCF)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)-1-(2-fluoroethyl)-4-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]piperidin-3-yl]urea?

The InChIKey is KPAYEHBENMIRQR-FIXSFTCYSA-N. The full InChI is InChI=1S/C27H37F2N5O2S/c1-18-25(19(2)35)37-27(30-18)32-26(36)31-24-17-33(13-10-28)12-9-22(24)16-34-11-3-4-21(15-34)14-20-5-7-23(29)8-6-20/h5-8,21-22,24H,3-4,9-17H2,1-2H3,(H2,30,31,32,36)/t21-,22-,24-/m0/s1.

What are the key properties of 1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-3-[(3R,4S)-1-(2-fluoroethyl)-4-[[(3S)-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-(2-fluoroethyl)-4-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]piperidin-3-yl]urea has a molecular weight of 533.69 g/mol, XLogP of 4.53, 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,4S)-1-(2-fluoroethyl)-4-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]piperidin-3-yl]urea is sourced from PubChem (CID 87979836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).