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

C26H29FN4O2S — CID 67028657

IUPAC1-(3-fluorophenyl)-7-methyl-8-[[3-(4-methyl-3-pyridinyl)phenyl]methyl]-2λ6-thia-1,3,8-triazaspiro[4.5]decane 2,2-dioxide
SMILESCc1ccncc1-c1cccc(CN2CCC3(CNS(=O)(=O)N3c3cccc(F)c3)CC2C)c1
InChIInChI=1S/C26H29FN4O2S/c1-19-9-11-28-16-25(19)22-6-3-5-21(13-22)17-30-12-10-26(15-20(30)2)18-29-34(32,33)31(26)24-8-4-7-23(27)14-24/h3-9,11,13-14,16,20,29H,10,12,15,17-18H2,1-2H3
InChIKeyDWJUVHMOGMDYRQ-UHFFFAOYSA-N
MW480.61 g/mol
LogP4.27
Rot. Bonds4

About 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

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 (PubChem CID 67028657) has the molecular formula C26H29FN4O2S and a molecular weight of 480.61 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-(3-fluorophenyl)-7-methyl-8-[[3-(4-methyl-3-pyridinyl)phenyl]methyl]-2λ6-thia-1,3,8-triazaspiro[4.5]decane 2,2-dioxide
PubChem CID67028657
Molecular FormulaC26H29FN4O2S
Molecular Weight480.61 g/mol
Exact Mass480.20
IUPAC Name1-(3-fluorophenyl)-7-methyl-8-[[3-(4-methyl-3-pyridinyl)phenyl]methyl]-2λ6-thia-1,3,8-triazaspiro[4.5]decane 2,2-dioxide
SMILESCc1ccncc1-c1cccc(CN2CCC3(CNS(=O)(=O)N3c3cccc(F)c3)CC2C)c1
InChIInChI=1S/C26H29FN4O2S/c1-19-9-11-28-16-25(19)22-6-3-5-21(13-22)17-30-12-10-26(15-20(30)2)18-29-34(32,33)31(26)24-8-4-7-23(27)14-24/h3-9,11,13-14,16,20,29H,10,12,15,17-18H2,1-2H3
InChIKeyDWJUVHMOGMDYRQ-UHFFFAOYSA-N
XLogP4.27
TPSA65.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.61
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(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
(5R,7S)-1-(3-fluorophenyl)-7-methyl-8-[[3-(2-methylphenyl)phenyl]methyl]-1,8-diazaspiro[4.5]decan-2-one
CID 46207823
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)-8-[(3-ethoxyphenyl)methyl]-1-(3-fluorophenyl)-3,7-dimethyl-2λ6-thia-1,3,8-triazaspiro[4.5]decane 2,2-dioxide
CID 66930555
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
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
(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
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
(5R,7S)-1-(3-fluorophenyl)-7-methyl-8-[(3-propan-2-yloxyphenyl)methyl]-3-(5-propyl-4,5-dihydro-1,2-oxazol-3-yl)-2λ6-thia-1,3,8-triazaspiro[4.5]decane 2,2-dioxide
CID 66930622
2-(2-ethylphenyl)-4-[[(5R,7S)-1-(3-fluorophenyl)-2,2-dihydroxy-7-methyl-2λ4-thia-1,8-diazaspiro[4.5]decan-8-yl]methyl]phenol
CID 57475554
(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 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccncc1-c1cccc(CN2CCC3(CNS(=O)(=O)N3c3cccc(F)c3)CC2C)c1.
What is the InChIKey of 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?
The InChIKey is DWJUVHMOGMDYRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29FN4O2S/c1-19-9-11-28-16-25(19)22-6-3-5-21(13-22)17-30-12-10-26(15-20(30)2)18-29-34(32,33)31(26)24-8-4-7-23(27)14-24/h3-9,11,13-14,16,20,29H,10,12,15,17-18H2,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 480.61 g/mol, XLogP of 4.27, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 67028657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).