5-[4-[[3-[1-(4-fluorocyclohexa-1,3-dien-1-yl)ethyl]imidazol-4-yl]methylidene]piperidin-1-yl]sulfonyl-2-(4-methylpiperazin-1-yl)-1,3-thiazole

C25H33FN6O2S2 — CID 123963374

About 5-[4-[[3-[1-(4-fluorocyclohexa-1,3-dien-1-yl)ethyl]imidazol-4-yl]methylidene]piperidin-1-yl]sulfonyl-2-(4-methylpiperazin-1-yl)-1,3-thiazole

5-[4-[[3-[1-(4-fluorocyclohexa-1,3-dien-1-yl)ethyl]imidazol-4-yl]methylidene]piperidin-1-yl]sulfonyl-2-(4-methylpiperazin-1-yl)-1,3-thiazole (PubChem CID 123963374) has the molecular formula C25H33FN6O2S2 and a molecular weight of 532.71 g/mol. Its IUPAC name is 5-[4-[[3-[1-(4-fluorocyclohexa-1,3-dien-1-yl)ethyl]imidazol-4-yl]methylidene]piperidin-1-yl]sulfonyl-2-(4-methylpiperazin-1-yl)-1,3-thiazole.

Molecular Properties

• Compound Name: 5-[4-[[3-[1-(4-fluorocyclohexa-1,3-dien-1-yl)ethyl]imidazol-4-yl]methylidene]piperidin-1-yl]sulfonyl-2-(4-methylpiperazin-1-yl)-1,3-thiazole
• PubChem CID: 123963374
• Molecular Formula: C25H33FN6O2S2
• Molecular Weight: 532.71 g/mol
• Exact Mass: 532.21
• IUPAC Name: 5-[4-[[3-[1-(4-fluorocyclohexa-1,3-dien-1-yl)ethyl]imidazol-4-yl]methylidene]piperidin-1-yl]sulfonyl-2-(4-methylpiperazin-1-yl)-1,3-thiazole
• SMILES: CC(C1=CC=C(F)CC1)n1cncc1C=C1CCN(S(=O)(=O)c2cnc(N3CCN(C)CC3)s2)CC1
• InChI: InChI=1S/C25H33FN6O2S2/c1-19(21-3-5-22(26)6-4-21)32-18-27-16-23(32)15-20-7-9-31(10-8-20)36(33,34)24-17-28-25(35-24)30-13-11-29(2)12-14-30/h3,5,15-19H,4,6-14H2,1-2H3
• InChIKey: OQCVFCDRKLEQIS-UHFFFAOYSA-N
• XLogP: 4.09
• TPSA: 74.57 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.71
LogP ≤ 5	4.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-[4-[[3-[1-(4-fluorocyclohexa-1,3-dien-1-yl)ethyl]imidazol-4-yl]methylidene]piperidin-1-yl]sulfonyl-2-(4-methylpiperazin-1-yl)-1,3-thiazole?

The IUPAC name of 5-[4-[[3-[1-(4-fluorocyclohexa-1,3-dien-1-yl)ethyl]imidazol-4-yl]methylidene]piperidin-1-yl]sulfonyl-2-(4-methylpiperazin-1-yl)-1,3-thiazole (CID 123963374) is 5-[4-[[3-[1-(4-fluorocyclohexa-1,3-dien-1-yl)ethyl]imidazol-4-yl]methylidene]piperidin-1-yl]sulfonyl-2-(4-methylpiperazin-1-yl)-1,3-thiazole.

What is the SMILES notation for 5-[4-[[3-[1-(4-fluorocyclohexa-1,3-dien-1-yl)ethyl]imidazol-4-yl]methylidene]piperidin-1-yl]sulfonyl-2-(4-methylpiperazin-1-yl)-1,3-thiazole?

The canonical SMILES for 5-[4-[[3-[1-(4-fluorocyclohexa-1,3-dien-1-yl)ethyl]imidazol-4-yl]methylidene]piperidin-1-yl]sulfonyl-2-(4-methylpiperazin-1-yl)-1,3-thiazole is CC(C1=CC=C(F)CC1)n1cncc1C=C1CCN(S(=O)(=O)c2cnc(N3CCN(C)CC3)s2)CC1.

What is the InChIKey of 5-[4-[[3-[1-(4-fluorocyclohexa-1,3-dien-1-yl)ethyl]imidazol-4-yl]methylidene]piperidin-1-yl]sulfonyl-2-(4-methylpiperazin-1-yl)-1,3-thiazole?

The InChIKey is OQCVFCDRKLEQIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33FN6O2S2/c1-19(21-3-5-22(26)6-4-21)32-18-27-16-23(32)15-20-7-9-31(10-8-20)36(33,34)24-17-28-25(35-24)30-13-11-29(2)12-14-30/h3,5,15-19H,4,6-14H2,1-2H3.

What are the key properties of 5-[4-[[3-[1-(4-fluorocyclohexa-1,3-dien-1-yl)ethyl]imidazol-4-yl]methylidene]piperidin-1-yl]sulfonyl-2-(4-methylpiperazin-1-yl)-1,3-thiazole?

5-[4-[[3-[1-(4-fluorocyclohexa-1,3-dien-1-yl)ethyl]imidazol-4-yl]methylidene]piperidin-1-yl]sulfonyl-2-(4-methylpiperazin-1-yl)-1,3-thiazole has a molecular weight of 532.71 g/mol, XLogP of 4.09, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[[3-[1-(4-fluorocyclohexa-1,3-dien-1-yl)ethyl]imidazol-4-yl]methylidene]piperidin-1-yl]sulfonyl-2-(4-methylpiperazin-1-yl)-1,3-thiazole is sourced from PubChem (CID 123963374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).