5-[4-[[3-[(1R)-1-(4-fluorophenyl)ethyl]imidazol-4-yl]methyl]piperazin-1-yl]sulfonyl-2-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1,3-thiazole

C29H41FN8O2S2 — CID 72721237

IUPAC5-[4-[[3-[(1R)-1-(4-fluorophenyl)ethyl]imidazol-4-yl]methyl]piperazin-1-yl]sulfonyl-2-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1,3-thiazole
SMILESC[C@H](c1ccc(F)cc1)n1cncc1CN1CCN(S(=O)(=O)c2cnc(N3CCN(C4CCN(C)CC4)CC3)s2)CC1
InChIInChI=1S/C29H41FN8O2S2/c1-23(24-3-5-25(30)6-4-24)38-22-31-19-27(38)21-34-11-17-37(18-12-34)42(39,40)28-20-32-29(41-28)36-15-13-35(14-16-36)26-7-9-33(2)10-8-26/h3-6,19-20,22-23,26H,7-18,21H2,1-2H3/t23-/m1/s1
InChIKeyVTJFMJSUKJROAP-HSZRJFAPSA-N
MW616.83 g/mol
LogP2.81
Rot. Bonds8

About 5-[4-[[3-[(1R)-1-(4-fluorophenyl)ethyl]imidazol-4-yl]methyl]piperazin-1-yl]sulfonyl-2-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1,3-thiazole

5-[4-[[3-[(1R)-1-(4-fluorophenyl)ethyl]imidazol-4-yl]methyl]piperazin-1-yl]sulfonyl-2-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1,3-thiazole (PubChem CID 72721237) has the molecular formula C29H41FN8O2S2 and a molecular weight of 616.83 g/mol. Its IUPAC name is 5-[4-[[3-[(1R)-1-(4-fluorophenyl)ethyl]imidazol-4-yl]methyl]piperazin-1-yl]sulfonyl-2-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1,3-thiazole.

Molecular Properties

Compound Name5-[4-[[3-[(1R)-1-(4-fluorophenyl)ethyl]imidazol-4-yl]methyl]piperazin-1-yl]sulfonyl-2-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1,3-thiazole
PubChem CID72721237
Molecular FormulaC29H41FN8O2S2
Molecular Weight616.83 g/mol
Exact Mass616.28
IUPAC Name5-[4-[[3-[(1R)-1-(4-fluorophenyl)ethyl]imidazol-4-yl]methyl]piperazin-1-yl]sulfonyl-2-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1,3-thiazole
SMILESC[C@H](c1ccc(F)cc1)n1cncc1CN1CCN(S(=O)(=O)c2cnc(N3CCN(C4CCN(C)CC4)CC3)s2)CC1
InChIInChI=1S/C29H41FN8O2S2/c1-23(24-3-5-25(30)6-4-24)38-22-31-19-27(38)21-34-11-17-37(18-12-34)42(39,40)28-20-32-29(41-28)36-15-13-35(14-16-36)26-7-9-33(2)10-8-26/h3-6,19-20,22-23,26H,7-18,21H2,1-2H3/t23-/m1/s1
InChIKeyVTJFMJSUKJROAP-HSZRJFAPSA-N
XLogP2.81
TPSA81.05 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500616.83
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 5-[4-[[3-[(1R)-1-(4-fluorophenyl)ethyl]imidazol-4-yl]methyl]piperazin-1-yl]sulfonyl-2-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1,3-thiazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[[3-[(1R)-1-(4-fluorophenyl)ethyl]imidazol-4-yl]methyl]piperazin-1-yl]sulfonyl-2-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1,3-thiazole?
The IUPAC name of 5-[4-[[3-[(1R)-1-(4-fluorophenyl)ethyl]imidazol-4-yl]methyl]piperazin-1-yl]sulfonyl-2-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1,3-thiazole (CID 72721237) is 5-[4-[[3-[(1R)-1-(4-fluorophenyl)ethyl]imidazol-4-yl]methyl]piperazin-1-yl]sulfonyl-2-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1,3-thiazole.
What is the SMILES notation for 5-[4-[[3-[(1R)-1-(4-fluorophenyl)ethyl]imidazol-4-yl]methyl]piperazin-1-yl]sulfonyl-2-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1,3-thiazole?
The canonical SMILES for 5-[4-[[3-[(1R)-1-(4-fluorophenyl)ethyl]imidazol-4-yl]methyl]piperazin-1-yl]sulfonyl-2-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1,3-thiazole is C[C@H](c1ccc(F)cc1)n1cncc1CN1CCN(S(=O)(=O)c2cnc(N3CCN(C4CCN(C)CC4)CC3)s2)CC1.
What is the InChIKey of 5-[4-[[3-[(1R)-1-(4-fluorophenyl)ethyl]imidazol-4-yl]methyl]piperazin-1-yl]sulfonyl-2-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1,3-thiazole?
The InChIKey is VTJFMJSUKJROAP-HSZRJFAPSA-N. The full InChI is InChI=1S/C29H41FN8O2S2/c1-23(24-3-5-25(30)6-4-24)38-22-31-19-27(38)21-34-11-17-37(18-12-34)42(39,40)28-20-32-29(41-28)36-15-13-35(14-16-36)26-7-9-33(2)10-8-26/h3-6,19-20,22-23,26H,7-18,21H2,1-2H3/t23-/m1/s1.
What are the key properties of 5-[4-[[3-[(1R)-1-(4-fluorophenyl)ethyl]imidazol-4-yl]methyl]piperazin-1-yl]sulfonyl-2-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1,3-thiazole?
5-[4-[[3-[(1R)-1-(4-fluorophenyl)ethyl]imidazol-4-yl]methyl]piperazin-1-yl]sulfonyl-2-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1,3-thiazole has a molecular weight of 616.83 g/mol, XLogP of 2.81, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[[3-[(1R)-1-(4-fluorophenyl)ethyl]imidazol-4-yl]methyl]piperazin-1-yl]sulfonyl-2-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1,3-thiazole is sourced from PubChem (CID 72721237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).