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

C30H38FN5O3S — CID 87978802

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

1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-3-[(3R,4R)-3-[[3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]-1-(furan-3-ylmethyl)piperidin-4-yl]urea (PubChem CID 87978802) has the molecular formula C30H38FN5O3S and a molecular weight of 567.73 g/mol. Its IUPAC name is 1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-3-[(3R,4R)-3-[[3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]-1-(furan-3-ylmethyl)piperidin-4-yl]urea.

Molecular Properties

• Compound Name: 1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-3-[(3R,4R)-3-[[3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]-1-(furan-3-ylmethyl)piperidin-4-yl]urea
• PubChem CID: 87978802
• Molecular Formula: C30H38FN5O3S
• Molecular Weight: 567.73 g/mol
• Exact Mass: 567.27
• IUPAC Name: 1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-3-[(3R,4R)-3-[[3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]-1-(furan-3-ylmethyl)piperidin-4-yl]urea
• SMILES: CC(=O)c1sc(NC(=O)N[C@@H]2CCN(Cc3ccoc3)C[C@H]2CN2CCCC(Cc3ccc(F)cc3)C2)nc1C
• InChI: InChI=1S/C30H38FN5O3S/c1-20-28(21(2)37)40-30(32-20)34-29(38)33-27-9-12-36(16-24-10-13-39-19-24)18-25(27)17-35-11-3-4-23(15-35)14-22-5-7-26(31)8-6-22/h5-8,10,13,19,23,25,27H,3-4,9,11-12,14-18H2,1-2H3,(H2,32,33,34,38)/t23?,25-,27-/m1/s1
• InChIKey: LNHUDAIPDZGBHX-APMJBHHHSA-N
• XLogP: 5.35
• TPSA: 90.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.73
LogP ≤ 5	5.35
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,4R)-3-[[3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]-1-(furan-3-ylmethyl)piperidin-4-yl]urea?

The IUPAC name of 1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-3-[(3R,4R)-3-[[3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]-1-(furan-3-ylmethyl)piperidin-4-yl]urea (CID 87978802) is 1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-3-[(3R,4R)-3-[[3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]-1-(furan-3-ylmethyl)piperidin-4-yl]urea.

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

The canonical SMILES for 1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-3-[(3R,4R)-3-[[3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]-1-(furan-3-ylmethyl)piperidin-4-yl]urea is CC(=O)c1sc(NC(=O)N[C@@H]2CCN(Cc3ccoc3)C[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,4R)-3-[[3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]-1-(furan-3-ylmethyl)piperidin-4-yl]urea?

The InChIKey is LNHUDAIPDZGBHX-APMJBHHHSA-N. The full InChI is InChI=1S/C30H38FN5O3S/c1-20-28(21(2)37)40-30(32-20)34-29(38)33-27-9-12-36(16-24-10-13-39-19-24)18-25(27)17-35-11-3-4-23(15-35)14-22-5-7-26(31)8-6-22/h5-8,10,13,19,23,25,27H,3-4,9,11-12,14-18H2,1-2H3,(H2,32,33,34,38)/t23?,25-,27-/m1/s1.

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

1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-3-[(3R,4R)-3-[[3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]-1-(furan-3-ylmethyl)piperidin-4-yl]urea has a molecular weight of 567.73 g/mol, XLogP of 5.35, 9 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,4R)-3-[[3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]-1-(furan-3-ylmethyl)piperidin-4-yl]urea is sourced from PubChem (CID 87978802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).