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

C27H36FN5O3S — CID 16747712

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

1-[(3R,4R)-1-acetyl-3-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]piperidin-4-yl]-3-(5-acetyl-4-methyl-1,3-thiazol-2-yl)urea (PubChem CID 16747712) has the molecular formula C27H36FN5O3S and a molecular weight of 529.68 g/mol. Its IUPAC name is 1-[(3R,4R)-1-acetyl-3-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]piperidin-4-yl]-3-(5-acetyl-4-methyl-1,3-thiazol-2-yl)urea.

Molecular Properties

• Compound Name: 1-[(3R,4R)-1-acetyl-3-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]piperidin-4-yl]-3-(5-acetyl-4-methyl-1,3-thiazol-2-yl)urea
• PubChem CID: 16747712
• Molecular Formula: C27H36FN5O3S
• Molecular Weight: 529.68 g/mol
• Exact Mass: 529.25
• IUPAC Name: 1-[(3R,4R)-1-acetyl-3-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]piperidin-4-yl]-3-(5-acetyl-4-methyl-1,3-thiazol-2-yl)urea
• SMILES: CC(=O)c1sc(NC(=O)N[C@@H]2CCN(C(C)=O)C[C@H]2CN2CCC[C@@H](Cc3ccc(F)cc3)C2)nc1C
• InChI: InChI=1S/C27H36FN5O3S/c1-17-25(18(2)34)37-27(29-17)31-26(36)30-24-10-12-33(19(3)35)16-22(24)15-32-11-4-5-21(14-32)13-20-6-8-23(28)9-7-20/h6-9,21-22,24H,4-5,10-16H2,1-3H3,(H2,29,30,31,36)/t21-,22+,24+/m0/s1
• InChIKey: VAPZFBXTIPERDF-WMTXJRDZSA-N
• XLogP: 4.11
• TPSA: 94.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.68
LogP ≤ 5	4.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 1-[(3R,4R)-1-acetyl-3-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]piperidin-4-yl]-3-(5-acetyl-4-methyl-1,3-thiazol-2-yl)urea (CID 16747712) is 1-[(3R,4R)-1-acetyl-3-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]piperidin-4-yl]-3-(5-acetyl-4-methyl-1,3-thiazol-2-yl)urea.

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

The canonical SMILES for 1-[(3R,4R)-1-acetyl-3-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]piperidin-4-yl]-3-(5-acetyl-4-methyl-1,3-thiazol-2-yl)urea is CC(=O)c1sc(NC(=O)N[C@@H]2CCN(C(C)=O)C[C@H]2CN2CCC[C@@H](Cc3ccc(F)cc3)C2)nc1C.

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

The InChIKey is VAPZFBXTIPERDF-WMTXJRDZSA-N. The full InChI is InChI=1S/C27H36FN5O3S/c1-17-25(18(2)34)37-27(29-17)31-26(36)30-24-10-12-33(19(3)35)16-22(24)15-32-11-4-5-21(14-32)13-20-6-8-23(28)9-7-20/h6-9,21-22,24H,4-5,10-16H2,1-3H3,(H2,29,30,31,36)/t21-,22+,24+/m0/s1.

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

1-[(3R,4R)-1-acetyl-3-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]piperidin-4-yl]-3-(5-acetyl-4-methyl-1,3-thiazol-2-yl)urea has a molecular weight of 529.68 g/mol, XLogP of 4.11, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3R,4R)-1-acetyl-3-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]piperidin-4-yl]-3-(5-acetyl-4-methyl-1,3-thiazol-2-yl)urea is sourced from PubChem (CID 16747712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).