8-[5-[4-[[3-[(1R)-1-(4-fluorophenyl)ethyl]imidazol-4-yl]methyl]piperazin-1-yl]sulfonyl-1,3-thiazol-2-yl]-1,3,8-triazaspiro[4.5]decan-2-one

C26H33FN8O3S2 — CID 72721145

IUPAC8-[5-[4-[[3-[(1R)-1-(4-fluorophenyl)ethyl]imidazol-4-yl]methyl]piperazin-1-yl]sulfonyl-1,3-thiazol-2-yl]-1,3,8-triazaspiro[4.5]decan-2-one
SMILESC[C@H](c1ccc(F)cc1)n1cncc1CN1CCN(S(=O)(=O)c2cnc(N3CCC4(CC3)CNC(=O)N4)s2)CC1
InChIInChI=1S/C26H33FN8O3S2/c1-19(20-2-4-21(27)5-3-20)35-18-28-14-22(35)16-32-10-12-34(13-11-32)40(37,38)23-15-29-25(39-23)33-8-6-26(7-9-33)17-30-24(36)31-26/h2-5,14-15,18-19H,6-13,16-17H2,1H3,(H2,30,31,36)/t19-/m1/s1
InChIKeyDICGYIRYSCXXND-LJQANCHMSA-N
MW588.74 g/mol
LogP2.25
Rot. Bonds7

About 8-[5-[4-[[3-[(1R)-1-(4-fluorophenyl)ethyl]imidazol-4-yl]methyl]piperazin-1-yl]sulfonyl-1,3-thiazol-2-yl]-1,3,8-triazaspiro[4.5]decan-2-one

8-[5-[4-[[3-[(1R)-1-(4-fluorophenyl)ethyl]imidazol-4-yl]methyl]piperazin-1-yl]sulfonyl-1,3-thiazol-2-yl]-1,3,8-triazaspiro[4.5]decan-2-one (PubChem CID 72721145) has the molecular formula C26H33FN8O3S2 and a molecular weight of 588.74 g/mol. Its IUPAC name is 8-[5-[4-[[3-[(1R)-1-(4-fluorophenyl)ethyl]imidazol-4-yl]methyl]piperazin-1-yl]sulfonyl-1,3-thiazol-2-yl]-1,3,8-triazaspiro[4.5]decan-2-one.

Molecular Properties

Compound Name8-[5-[4-[[3-[(1R)-1-(4-fluorophenyl)ethyl]imidazol-4-yl]methyl]piperazin-1-yl]sulfonyl-1,3-thiazol-2-yl]-1,3,8-triazaspiro[4.5]decan-2-one
PubChem CID72721145
Molecular FormulaC26H33FN8O3S2
Molecular Weight588.74 g/mol
Exact Mass588.21
IUPAC Name8-[5-[4-[[3-[(1R)-1-(4-fluorophenyl)ethyl]imidazol-4-yl]methyl]piperazin-1-yl]sulfonyl-1,3-thiazol-2-yl]-1,3,8-triazaspiro[4.5]decan-2-one
SMILESC[C@H](c1ccc(F)cc1)n1cncc1CN1CCN(S(=O)(=O)c2cnc(N3CCC4(CC3)CNC(=O)N4)s2)CC1
InChIInChI=1S/C26H33FN8O3S2/c1-19(20-2-4-21(27)5-3-20)35-18-28-14-22(35)16-32-10-12-34(13-11-32)40(37,38)23-15-29-25(39-23)33-8-6-26(7-9-33)17-30-24(36)31-26/h2-5,14-15,18-19H,6-13,16-17H2,1H3,(H2,30,31,36)/t19-/m1/s1
InChIKeyDICGYIRYSCXXND-LJQANCHMSA-N
XLogP2.25
TPSA115.70 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500588.74
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 8-[5-[4-[[3-[(1R)-1-(4-fluorophenyl)ethyl]imidazol-4-yl]methyl]piperazin-1-yl]sulfonyl-1,3-thiazol-2-yl]-1,3,8-triazaspiro[4.5]decan-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-[5-[4-[[3-[(1R)-1-(4-fluorophenyl)ethyl]imidazol-4-yl]methyl]piperazin-1-yl]sulfonyl-1,3-thiazol-2-yl]-1,3,8-triazaspiro[4.5]decan-2-one?
The IUPAC name of 8-[5-[4-[[3-[(1R)-1-(4-fluorophenyl)ethyl]imidazol-4-yl]methyl]piperazin-1-yl]sulfonyl-1,3-thiazol-2-yl]-1,3,8-triazaspiro[4.5]decan-2-one (CID 72721145) is 8-[5-[4-[[3-[(1R)-1-(4-fluorophenyl)ethyl]imidazol-4-yl]methyl]piperazin-1-yl]sulfonyl-1,3-thiazol-2-yl]-1,3,8-triazaspiro[4.5]decan-2-one.
What is the SMILES notation for 8-[5-[4-[[3-[(1R)-1-(4-fluorophenyl)ethyl]imidazol-4-yl]methyl]piperazin-1-yl]sulfonyl-1,3-thiazol-2-yl]-1,3,8-triazaspiro[4.5]decan-2-one?
The canonical SMILES for 8-[5-[4-[[3-[(1R)-1-(4-fluorophenyl)ethyl]imidazol-4-yl]methyl]piperazin-1-yl]sulfonyl-1,3-thiazol-2-yl]-1,3,8-triazaspiro[4.5]decan-2-one is C[C@H](c1ccc(F)cc1)n1cncc1CN1CCN(S(=O)(=O)c2cnc(N3CCC4(CC3)CNC(=O)N4)s2)CC1.
What is the InChIKey of 8-[5-[4-[[3-[(1R)-1-(4-fluorophenyl)ethyl]imidazol-4-yl]methyl]piperazin-1-yl]sulfonyl-1,3-thiazol-2-yl]-1,3,8-triazaspiro[4.5]decan-2-one?
The InChIKey is DICGYIRYSCXXND-LJQANCHMSA-N. The full InChI is InChI=1S/C26H33FN8O3S2/c1-19(20-2-4-21(27)5-3-20)35-18-28-14-22(35)16-32-10-12-34(13-11-32)40(37,38)23-15-29-25(39-23)33-8-6-26(7-9-33)17-30-24(36)31-26/h2-5,14-15,18-19H,6-13,16-17H2,1H3,(H2,30,31,36)/t19-/m1/s1.
What are the key properties of 8-[5-[4-[[3-[(1R)-1-(4-fluorophenyl)ethyl]imidazol-4-yl]methyl]piperazin-1-yl]sulfonyl-1,3-thiazol-2-yl]-1,3,8-triazaspiro[4.5]decan-2-one?
8-[5-[4-[[3-[(1R)-1-(4-fluorophenyl)ethyl]imidazol-4-yl]methyl]piperazin-1-yl]sulfonyl-1,3-thiazol-2-yl]-1,3,8-triazaspiro[4.5]decan-2-one has a molecular weight of 588.74 g/mol, XLogP of 2.25, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[5-[4-[[3-[(1R)-1-(4-fluorophenyl)ethyl]imidazol-4-yl]methyl]piperazin-1-yl]sulfonyl-1,3-thiazol-2-yl]-1,3,8-triazaspiro[4.5]decan-2-one is sourced from PubChem (CID 72721145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).