(5R,7S)-1-(3-fluorophenyl)-7-methyl-8-[[3-(3-methylimidazol-4-yl)phenyl]methyl]-2λ6-thia-1,3,8-triazaspiro[4.5]decane 2,2-dioxide

C24H28FN5O2S — CID 66930597

IUPAC(5R,7S)-1-(3-fluorophenyl)-7-methyl-8-[[3-(3-methylimidazol-4-yl)phenyl]methyl]-2λ6-thia-1,3,8-triazaspiro[4.5]decane 2,2-dioxide
SMILESC[C@H]1C[C@]2(CCN1Cc1cccc(-c3cncn3C)c1)CNS(=O)(=O)N2c1cccc(F)c1
InChIInChI=1S/C24H28FN5O2S/c1-18-13-24(16-27-33(31,32)30(24)22-8-4-7-21(25)12-22)9-10-29(18)15-19-5-3-6-20(11-19)23-14-26-17-28(23)2/h3-8,11-12,14,17-18,27H,9-10,13,15-16H2,1-2H3/t18-,24+/m0/s1
InChIKeyKHVPSEMZMJJMNJ-MHECFPHRSA-N
MW469.59 g/mol
LogP3.30
Rot. Bonds4

About (5R,7S)-1-(3-fluorophenyl)-7-methyl-8-[[3-(3-methylimidazol-4-yl)phenyl]methyl]-2λ6-thia-1,3,8-triazaspiro[4.5]decane 2,2-dioxide

(5R,7S)-1-(3-fluorophenyl)-7-methyl-8-[[3-(3-methylimidazol-4-yl)phenyl]methyl]-2λ6-thia-1,3,8-triazaspiro[4.5]decane 2,2-dioxide (PubChem CID 66930597) has the molecular formula C24H28FN5O2S and a molecular weight of 469.59 g/mol. Its IUPAC name is (5R,7S)-1-(3-fluorophenyl)-7-methyl-8-[[3-(3-methylimidazol-4-yl)phenyl]methyl]-2λ6-thia-1,3,8-triazaspiro[4.5]decane 2,2-dioxide.

Molecular Properties

Compound Name(5R,7S)-1-(3-fluorophenyl)-7-methyl-8-[[3-(3-methylimidazol-4-yl)phenyl]methyl]-2λ6-thia-1,3,8-triazaspiro[4.5]decane 2,2-dioxide
PubChem CID66930597
Molecular FormulaC24H28FN5O2S
Molecular Weight469.59 g/mol
Exact Mass469.19
IUPAC Name(5R,7S)-1-(3-fluorophenyl)-7-methyl-8-[[3-(3-methylimidazol-4-yl)phenyl]methyl]-2λ6-thia-1,3,8-triazaspiro[4.5]decane 2,2-dioxide
SMILESC[C@H]1C[C@]2(CCN1Cc1cccc(-c3cncn3C)c1)CNS(=O)(=O)N2c1cccc(F)c1
InChIInChI=1S/C24H28FN5O2S/c1-18-13-24(16-27-33(31,32)30(24)22-8-4-7-21(25)12-22)9-10-29(18)15-19-5-3-6-20(11-19)23-14-26-17-28(23)2/h3-8,11-12,14,17-18,27H,9-10,13,15-16H2,1-2H3/t18-,24+/m0/s1
InChIKeyKHVPSEMZMJJMNJ-MHECFPHRSA-N
XLogP3.30
TPSA70.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.59
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (5R,7S)-1-(3-fluorophenyl)-7-methyl-8-[[3-(3-methylimidazol-4-yl)phenyl]methyl]-2λ6-thia-1,3,8-triazaspiro[4.5]decane 2,2-dioxide with MolForge

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Related Compounds

1-(3-fluorophenyl)-7-methyl-8-[[3-(4-methyl-3-pyridinyl)phenyl]methyl]-2λ6-thia-1,3,8-triazaspiro[4.5]decane 2,2-dioxide
CID 67028657
(5R,7S)-8-[(3-ethoxyphenyl)methyl]-1-(3-fluorophenyl)-3,7-dimethyl-2λ6-thia-1,3,8-triazaspiro[4.5]decane 2,2-dioxide
CID 66930555
benzyl (5R,7S)-1-(3-fluorophenyl)-7-methyl-2,2-dioxo-2λ6-thia-1,3,8-triazaspiro[4.5]decane-8-carboxylate
CID 58157924
(5R,7S)-1-(3-fluorophenyl)-8-(1H-indol-3-ylmethyl)-3,7-dimethyl-2λ6-thia-1,3,8-triazaspiro[4.5]decane 2,2-dioxide
CID 66930652
N-[4-[[(5R,7S)-1-(3-fluorophenyl)-3,7-dimethyl-2,2-dioxo-2λ6-thia-1,3,8-triazaspiro[4.5]decan-8-yl]methyl]phenyl]acetamide
CID 66930819
1-(3-fluorophenyl)-7-methyl-8-[(3-propan-2-yloxyphenyl)methyl]-3-pyrimidin-2-yl-2λ6-thia-1,3,8-triazaspiro[4.5]decane 2,2-dioxide
CID 68999832
2-(4-fluoro-2-methylphenyl)-4-[[(5R,7S)-1-(3-fluorophenyl)-3,7-dimethyl-2,2-dioxo-2λ6-thia-1,3,8-triazaspiro[4.5]decan-8-yl]methyl]phenol
CID 44515052
(5R,7S)-1-(3-fluorophenyl)-7-methyl-8-[[3-(2-methylphenyl)phenyl]methyl]-1,8-diazaspiro[4.5]decan-2-one
CID 46207823
4-chloro-6-[[(5R,7S)-1-(3-fluorophenyl)-3,7-dimethyl-2,2-dioxo-2λ6-thia-1,3,8-triazaspiro[4.5]decan-8-yl]methyl]pyridin-3-ol
CID 66930830
6-[[(5R,7S)-1-(3-fluorophenyl)-3,7-dimethyl-2,2-dioxo-2λ6-thia-1,3,8-triazaspiro[4.5]decan-8-yl]methyl]-4-(trifluoromethoxy)pyridin-3-ol
CID 66930529
4-cyclobutyl-6-[[(5R,7S)-1-(3-fluorophenyl)-3,7-dimethyl-2,2-dioxo-2λ6-thia-1,3,8-triazaspiro[4.5]decan-8-yl]methyl]pyridin-3-ol
CID 66930659
(5R,7S)-3-fluoro-1-(3-fluorophenyl)-7-methyl-8-[(3-propan-2-yloxyphenyl)methyl]-1,8-diazaspiro[4.5]decan-2-one
CID 46207946

Frequently Asked Questions

What is the IUPAC name of (5R,7S)-1-(3-fluorophenyl)-7-methyl-8-[[3-(3-methylimidazol-4-yl)phenyl]methyl]-2λ6-thia-1,3,8-triazaspiro[4.5]decane 2,2-dioxide?
The IUPAC name of (5R,7S)-1-(3-fluorophenyl)-7-methyl-8-[[3-(3-methylimidazol-4-yl)phenyl]methyl]-2λ6-thia-1,3,8-triazaspiro[4.5]decane 2,2-dioxide (CID 66930597) is (5R,7S)-1-(3-fluorophenyl)-7-methyl-8-[[3-(3-methylimidazol-4-yl)phenyl]methyl]-2λ6-thia-1,3,8-triazaspiro[4.5]decane 2,2-dioxide.
What is the SMILES notation for (5R,7S)-1-(3-fluorophenyl)-7-methyl-8-[[3-(3-methylimidazol-4-yl)phenyl]methyl]-2λ6-thia-1,3,8-triazaspiro[4.5]decane 2,2-dioxide?
The canonical SMILES for (5R,7S)-1-(3-fluorophenyl)-7-methyl-8-[[3-(3-methylimidazol-4-yl)phenyl]methyl]-2λ6-thia-1,3,8-triazaspiro[4.5]decane 2,2-dioxide is C[C@H]1C[C@]2(CCN1Cc1cccc(-c3cncn3C)c1)CNS(=O)(=O)N2c1cccc(F)c1.
What is the InChIKey of (5R,7S)-1-(3-fluorophenyl)-7-methyl-8-[[3-(3-methylimidazol-4-yl)phenyl]methyl]-2λ6-thia-1,3,8-triazaspiro[4.5]decane 2,2-dioxide?
The InChIKey is KHVPSEMZMJJMNJ-MHECFPHRSA-N. The full InChI is InChI=1S/C24H28FN5O2S/c1-18-13-24(16-27-33(31,32)30(24)22-8-4-7-21(25)12-22)9-10-29(18)15-19-5-3-6-20(11-19)23-14-26-17-28(23)2/h3-8,11-12,14,17-18,27H,9-10,13,15-16H2,1-2H3/t18-,24+/m0/s1.
What are the key properties of (5R,7S)-1-(3-fluorophenyl)-7-methyl-8-[[3-(3-methylimidazol-4-yl)phenyl]methyl]-2λ6-thia-1,3,8-triazaspiro[4.5]decane 2,2-dioxide?
(5R,7S)-1-(3-fluorophenyl)-7-methyl-8-[[3-(3-methylimidazol-4-yl)phenyl]methyl]-2λ6-thia-1,3,8-triazaspiro[4.5]decane 2,2-dioxide has a molecular weight of 469.59 g/mol, XLogP of 3.30, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,7S)-1-(3-fluorophenyl)-7-methyl-8-[[3-(3-methylimidazol-4-yl)phenyl]methyl]-2λ6-thia-1,3,8-triazaspiro[4.5]decane 2,2-dioxide is sourced from PubChem (CID 66930597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).