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

C30H42FN5O2S2 — CID 87979305

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-(thian-4-yl)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-(thian-4-yl)piperidin-4-yl]urea (PubChem CID 87979305) has the molecular formula C30H42FN5O2S2 and a molecular weight of 587.83 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-(thian-4-yl)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-(thian-4-yl)piperidin-4-yl]urea
• PubChem CID: 87979305
• Molecular Formula: C30H42FN5O2S2
• Molecular Weight: 587.83 g/mol
• Exact Mass: 587.28
• 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-(thian-4-yl)piperidin-4-yl]urea
• SMILES: CC(=O)c1sc(NC(=O)N[C@@H]2CCN(C3CCSCC3)C[C@H]2CN2CCC[C@@H](Cc3ccc(F)cc3)C2)nc1C
• InChI: InChI=1S/C30H42FN5O2S2/c1-20-28(21(2)37)40-30(32-20)34-29(38)33-27-9-13-36(26-10-14-39-15-11-26)19-24(27)18-35-12-3-4-23(17-35)16-22-5-7-25(31)8-6-22/h5-8,23-24,26-27H,3-4,9-19H2,1-2H3,(H2,32,33,34,38)/t23-,24+,27+/m0/s1
• InChIKey: MMMMMTNHMXTJRU-CLCZQPDDSA-N
• XLogP: 5.46
• TPSA: 77.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.83
LogP ≤ 5	5.46
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-(thian-4-yl)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-(thian-4-yl)piperidin-4-yl]urea (CID 87979305) 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-(thian-4-yl)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-(thian-4-yl)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-(thian-4-yl)piperidin-4-yl]urea is CC(=O)c1sc(NC(=O)N[C@@H]2CCN(C3CCSCC3)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-(thian-4-yl)piperidin-4-yl]urea?

The InChIKey is MMMMMTNHMXTJRU-CLCZQPDDSA-N. The full InChI is InChI=1S/C30H42FN5O2S2/c1-20-28(21(2)37)40-30(32-20)34-29(38)33-27-9-13-36(26-10-14-39-15-11-26)19-24(27)18-35-12-3-4-23(17-35)16-22-5-7-25(31)8-6-22/h5-8,23-24,26-27H,3-4,9-19H2,1-2H3,(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-(thian-4-yl)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-(thian-4-yl)piperidin-4-yl]urea has a molecular weight of 587.83 g/mol, XLogP of 5.46, 8 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-(thian-4-yl)piperidin-4-yl]urea is sourced from PubChem (CID 87979305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).