4-[[3-[(1R)-1-(4-fluorophenyl)ethyl]imidazol-4-yl]methyl]-1-[[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]sulfonyl]piperidine-4-carbonitrile

C26H32FN7O2S2 — CID 72721950

IUPAC4-[[3-[(1R)-1-(4-fluorophenyl)ethyl]imidazol-4-yl]methyl]-1-[[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]sulfonyl]piperidine-4-carbonitrile
SMILESC[C@H](c1ccc(F)cc1)n1cncc1CC1(C#N)CCN(S(=O)(=O)c2cnc(N3CCN(C)CC3)s2)CC1
InChIInChI=1S/C26H32FN7O2S2/c1-20(21-3-5-22(27)6-4-21)34-19-29-16-23(34)15-26(18-28)7-9-33(10-8-26)38(35,36)24-17-30-25(37-24)32-13-11-31(2)12-14-32/h3-6,16-17,19-20H,7-15H2,1-2H3/t20-/m1/s1
InChIKeyBGBQNXYWSHWVKW-HXUWFJFHSA-N
MW557.72 g/mol
LogP3.38
Rot. Bonds7

About 4-[[3-[(1R)-1-(4-fluorophenyl)ethyl]imidazol-4-yl]methyl]-1-[[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]sulfonyl]piperidine-4-carbonitrile

4-[[3-[(1R)-1-(4-fluorophenyl)ethyl]imidazol-4-yl]methyl]-1-[[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]sulfonyl]piperidine-4-carbonitrile (PubChem CID 72721950) has the molecular formula C26H32FN7O2S2 and a molecular weight of 557.72 g/mol. Its IUPAC name is 4-[[3-[(1R)-1-(4-fluorophenyl)ethyl]imidazol-4-yl]methyl]-1-[[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]sulfonyl]piperidine-4-carbonitrile.

Molecular Properties

Compound Name4-[[3-[(1R)-1-(4-fluorophenyl)ethyl]imidazol-4-yl]methyl]-1-[[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]sulfonyl]piperidine-4-carbonitrile
PubChem CID72721950
Molecular FormulaC26H32FN7O2S2
Molecular Weight557.72 g/mol
Exact Mass557.20
IUPAC Name4-[[3-[(1R)-1-(4-fluorophenyl)ethyl]imidazol-4-yl]methyl]-1-[[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]sulfonyl]piperidine-4-carbonitrile
SMILESC[C@H](c1ccc(F)cc1)n1cncc1CC1(C#N)CCN(S(=O)(=O)c2cnc(N3CCN(C)CC3)s2)CC1
InChIInChI=1S/C26H32FN7O2S2/c1-20(21-3-5-22(27)6-4-21)34-19-29-16-23(34)15-26(18-28)7-9-33(10-8-26)38(35,36)24-17-30-25(37-24)32-13-11-31(2)12-14-32/h3-6,16-17,19-20H,7-15H2,1-2H3/t20-/m1/s1
InChIKeyBGBQNXYWSHWVKW-HXUWFJFHSA-N
XLogP3.38
TPSA98.36 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.72
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-[(1R)-1-(4-fluorophenyl)ethyl]imidazol-4-yl]methyl]-1-[[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]sulfonyl]piperidine-4-carbonitrile?
The IUPAC name of 4-[[3-[(1R)-1-(4-fluorophenyl)ethyl]imidazol-4-yl]methyl]-1-[[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]sulfonyl]piperidine-4-carbonitrile (CID 72721950) is 4-[[3-[(1R)-1-(4-fluorophenyl)ethyl]imidazol-4-yl]methyl]-1-[[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]sulfonyl]piperidine-4-carbonitrile.
What is the SMILES notation for 4-[[3-[(1R)-1-(4-fluorophenyl)ethyl]imidazol-4-yl]methyl]-1-[[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]sulfonyl]piperidine-4-carbonitrile?
The canonical SMILES for 4-[[3-[(1R)-1-(4-fluorophenyl)ethyl]imidazol-4-yl]methyl]-1-[[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]sulfonyl]piperidine-4-carbonitrile is C[C@H](c1ccc(F)cc1)n1cncc1CC1(C#N)CCN(S(=O)(=O)c2cnc(N3CCN(C)CC3)s2)CC1.
What is the InChIKey of 4-[[3-[(1R)-1-(4-fluorophenyl)ethyl]imidazol-4-yl]methyl]-1-[[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]sulfonyl]piperidine-4-carbonitrile?
The InChIKey is BGBQNXYWSHWVKW-HXUWFJFHSA-N. The full InChI is InChI=1S/C26H32FN7O2S2/c1-20(21-3-5-22(27)6-4-21)34-19-29-16-23(34)15-26(18-28)7-9-33(10-8-26)38(35,36)24-17-30-25(37-24)32-13-11-31(2)12-14-32/h3-6,16-17,19-20H,7-15H2,1-2H3/t20-/m1/s1.
What are the key properties of 4-[[3-[(1R)-1-(4-fluorophenyl)ethyl]imidazol-4-yl]methyl]-1-[[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]sulfonyl]piperidine-4-carbonitrile?
4-[[3-[(1R)-1-(4-fluorophenyl)ethyl]imidazol-4-yl]methyl]-1-[[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]sulfonyl]piperidine-4-carbonitrile has a molecular weight of 557.72 g/mol, XLogP of 3.38, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[(1R)-1-(4-fluorophenyl)ethyl]imidazol-4-yl]methyl]-1-[[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]sulfonyl]piperidine-4-carbonitrile is sourced from PubChem (CID 72721950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).