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

C30H38FN5O2S2 — CID 87978407

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-(thiophen-2-ylmethyl)piperidin-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-(thiophen-2-ylmethyl)piperidin-4-yl]urea (PubChem CID 87978407) has the molecular formula C30H38FN5O2S2 and a molecular weight of 583.80 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-(thiophen-2-ylmethyl)piperidin-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-(thiophen-2-ylmethyl)piperidin-4-yl]urea
• PubChem CID: 87978407
• Molecular Formula: C30H38FN5O2S2
• Molecular Weight: 583.80 g/mol
• Exact Mass: 583.25
• 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-(thiophen-2-ylmethyl)piperidin-4-yl]urea
• SMILES: CC(=O)c1sc(NC(=O)N[C@@H]2CCN(Cc3cccs3)C[C@H]2CN2CCC[C@@H](Cc3ccc(F)cc3)C2)nc1C
• InChI: InChI=1S/C30H38FN5O2S2/c1-20-28(21(2)37)40-30(32-20)34-29(38)33-27-11-13-36(19-26-6-4-14-39-26)18-24(27)17-35-12-3-5-23(16-35)15-22-7-9-25(31)10-8-22/h4,6-10,14,23-24,27H,3,5,11-13,15-19H2,1-2H3,(H2,32,33,34,38)/t23-,24+,27+/m0/s1
• InChIKey: SYIFUVASCNVUHO-CLCZQPDDSA-N
• XLogP: 5.82
• TPSA: 77.57 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	583.80
LogP ≤ 5	5.82
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-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]-1-(thiophen-2-ylmethyl)piperidin-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-(thiophen-2-ylmethyl)piperidin-4-yl]urea (CID 87978407) 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-(thiophen-2-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-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]-1-(thiophen-2-ylmethyl)piperidin-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-(thiophen-2-ylmethyl)piperidin-4-yl]urea is CC(=O)c1sc(NC(=O)N[C@@H]2CCN(Cc3cccs3)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-(thiophen-2-ylmethyl)piperidin-4-yl]urea?

The InChIKey is SYIFUVASCNVUHO-CLCZQPDDSA-N. The full InChI is InChI=1S/C30H38FN5O2S2/c1-20-28(21(2)37)40-30(32-20)34-29(38)33-27-11-13-36(19-26-6-4-14-39-26)18-24(27)17-35-12-3-5-23(16-35)15-22-7-9-25(31)10-8-22/h4,6-10,14,23-24,27H,3,5,11-13,15-19H2,1-2H3,(H2,32,33,34,38)/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-(thiophen-2-ylmethyl)piperidin-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-(thiophen-2-ylmethyl)piperidin-4-yl]urea has a molecular weight of 583.80 g/mol, XLogP of 5.82, 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-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]-1-(thiophen-2-ylmethyl)piperidin-4-yl]urea is sourced from PubChem (CID 87978407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).