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

C30H43FN6O2S — CID 21362424

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

1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-3-[(3R,4R)-3-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]-1-piperidin-4-ylpiperidin-4-yl]urea (PubChem CID 21362424) has the molecular formula C30H43FN6O2S and a molecular weight of 570.78 g/mol. Its IUPAC name is 1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-3-[(3R,4R)-3-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]-1-piperidin-4-ylpiperidin-4-yl]urea.

Molecular Properties

• Compound Name: 1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-3-[(3R,4R)-3-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]-1-piperidin-4-ylpiperidin-4-yl]urea
• PubChem CID: 21362424
• Molecular Formula: C30H43FN6O2S
• Molecular Weight: 570.78 g/mol
• Exact Mass: 570.32
• IUPAC Name: 1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-3-[(3R,4R)-3-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]-1-piperidin-4-ylpiperidin-4-yl]urea
• SMILES: CC(=O)c1sc(NC(=O)N[C@@H]2CCN(C3CCNCC3)C[C@H]2CN2CCC[C@@H](Cc3ccc(F)cc3)C2)nc1C
• InChI: InChI=1S/C30H43FN6O2S/c1-20-28(21(2)38)40-30(33-20)35-29(39)34-27-11-15-37(26-9-12-32-13-10-26)19-24(27)18-36-14-3-4-23(17-36)16-22-5-7-25(31)8-6-22/h5-8,23-24,26-27,32H,3-4,9-19H2,1-2H3,(H2,33,34,35,39)/t23-,24+,27+/m0/s1
• InChIKey: YSZHUSBOZJIHNQ-CLCZQPDDSA-N
• XLogP: 4.31
• TPSA: 89.60 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	570.78
LogP ≤ 5	4.31
H-Bond Donors ≤ 5	3
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,4R)-3-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]-1-piperidin-4-ylpiperidin-4-yl]urea?

The IUPAC name of 1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-3-[(3R,4R)-3-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]-1-piperidin-4-ylpiperidin-4-yl]urea (CID 21362424) is 1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-3-[(3R,4R)-3-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]-1-piperidin-4-ylpiperidin-4-yl]urea.

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

The canonical SMILES for 1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-3-[(3R,4R)-3-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]-1-piperidin-4-ylpiperidin-4-yl]urea is CC(=O)c1sc(NC(=O)N[C@@H]2CCN(C3CCNCC3)C[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,4R)-3-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]-1-piperidin-4-ylpiperidin-4-yl]urea?

The InChIKey is YSZHUSBOZJIHNQ-CLCZQPDDSA-N. The full InChI is InChI=1S/C30H43FN6O2S/c1-20-28(21(2)38)40-30(33-20)35-29(39)34-27-11-15-37(26-9-12-32-13-10-26)19-24(27)18-36-14-3-4-23(17-36)16-22-5-7-25(31)8-6-22/h5-8,23-24,26-27,32H,3-4,9-19H2,1-2H3,(H2,33,34,35,39)/t23-,24+,27+/m0/s1.

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

1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-3-[(3R,4R)-3-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]-1-piperidin-4-ylpiperidin-4-yl]urea has a molecular weight of 570.78 g/mol, XLogP of 4.31, 8 rotatable bonds, 3 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,4R)-3-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]-1-piperidin-4-ylpiperidin-4-yl]urea is sourced from PubChem (CID 21362424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).