2-[(5R,7S)-4-cyclohexylimino-1-(3-fluorophenyl)-7-methyl-2-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]ethyl-dimethylsulfanium

C24H36FN4OS+ — CID 154553167

IUPAC2-[(5R,7S)-4-cyclohexylimino-1-(3-fluorophenyl)-7-methyl-2-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]ethyl-dimethylsulfanium
SMILESC[C@H]1C[C@]2(CCN1CC[S+](C)C)/C(=N/C1CCCCC1)NC(=O)N2c1cccc(F)c1
InChIInChI=1S/C24H35FN4OS/c1-18-17-24(12-13-28(18)14-15-31(2)3)22(26-20-9-5-4-6-10-20)27-23(30)29(24)21-11-7-8-19(25)16-21/h7-8,11,16,18,20H,4-6,9-10,12-15,17H2,1-3H3/p+1/t18-,24+/m0/s1
InChIKeyQXLLROFFUUQLLN-MHECFPHRSA-O
MW447.64 g/mol
LogP4.19
Rot. Bonds5

About 2-[(5R,7S)-4-cyclohexylimino-1-(3-fluorophenyl)-7-methyl-2-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]ethyl-dimethylsulfanium

2-[(5R,7S)-4-cyclohexylimino-1-(3-fluorophenyl)-7-methyl-2-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]ethyl-dimethylsulfanium (PubChem CID 154553167) has the molecular formula C24H36FN4OS+ and a molecular weight of 447.64 g/mol. Its IUPAC name is 2-[(5R,7S)-4-cyclohexylimino-1-(3-fluorophenyl)-7-methyl-2-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]ethyl-dimethylsulfanium.

Molecular Properties

Compound Name2-[(5R,7S)-4-cyclohexylimino-1-(3-fluorophenyl)-7-methyl-2-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]ethyl-dimethylsulfanium
PubChem CID154553167
Molecular FormulaC24H36FN4OS+
Molecular Weight447.64 g/mol
Exact Mass447.26
IUPAC Name2-[(5R,7S)-4-cyclohexylimino-1-(3-fluorophenyl)-7-methyl-2-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]ethyl-dimethylsulfanium
SMILESC[C@H]1C[C@]2(CCN1CC[S+](C)C)/C(=N/C1CCCCC1)NC(=O)N2c1cccc(F)c1
InChIInChI=1S/C24H35FN4OS/c1-18-17-24(12-13-28(18)14-15-31(2)3)22(26-20-9-5-4-6-10-20)27-23(30)29(24)21-11-7-8-19(25)16-21/h7-8,11,16,18,20H,4-6,9-10,12-15,17H2,1-3H3/p+1/t18-,24+/m0/s1
InChIKeyQXLLROFFUUQLLN-MHECFPHRSA-O
XLogP4.19
TPSA47.94 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.64
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

(5R,7S)-4-cyclohexylimino-1-(3-fluorophenyl)-7-methyl-8-[(3-propan-2-yloxyphenyl)methyl]-1,3,8-triazaspiro[4.5]decan-2-one
CID 135497885
(5R,7S)-8-benzyl-1-(3-fluorophenyl)-7-methyl-4-spiro[2.5]octan-6-ylimino-1,3,8-triazaspiro[4.5]decan-2-one
CID 135416370
(5R,7R)-1-(3-bromophenyl)-8-(cyclobutylmethyl)-4-cyclohexylimino-7-methyl-1,3,8-triazaspiro[4.5]decan-2-one;hydrochloride
CID 173018879
(5R,7S)-4-cyclobutylimino-1-(3-fluorophenyl)-7-methyl-8-[[3-[(1R,2S)-2-methylcyclopropyl]oxyphenyl]methyl]-1,3,8-triazaspiro[4.5]decan-2-one;hydrochloride
CID 173018933
[8-(cyclobutylmethyl)-1-(3-fluorophenyl)-7-methyl-2-oxo-1,3,8-triazaspiro[4.5]decan-4-ylidene]carbamic acid
CID 173115388
(7R)-4-cyclohexylimino-8-[(2,2-dimethyl-1H-quinolin-8-yl)methyl]-7-ethynyl-1-(3-fluorophenyl)-1,3,8-triazaspiro[4.5]decan-2-one
CID 143398324
4-cyclohexylimino-1-(3-fluorophenyl)-8-[(3-nitrosophenyl)methyl]-1,3,8-triazaspiro[4.5]decan-2-one
CID 136592841
4-cyclohexylimino-8-methyl-1-phenyl-1,3,8-triazaspiro[4.5]decan-2-one
CID 135409198
(7S)-4-cyclohexylimino-1-(3-fluorophenyl)-3,7-dimethyl-8-[(3-propan-2-yloxyphenyl)methyl]-1,3,8-triazaspiro[4.5]decan-2-one
CID 66790225
(5R,7S)-4-[(1S,2S)-2-fluorocyclohexyl]imino-1-(3-fluorophenyl)-7-methyl-1,3,8-triazaspiro[4.5]decan-2-one;(5R,7S)-4-[(1R,2R)-2-fluorocyclohexyl]imino-1-(3-fluorophenyl)-7-methyl-1,3,8-triazaspiro[4.5]decan-2-one;methane
CID 160765586
4-cyclohexylimino-8-(cyclopropylmethyl)-1-(3-methoxyphenyl)-1,3,8-triazaspiro[4.5]decan-2-one
CID 137298758
4-cyclopentylimino-1-(3,5-difluorophenyl)-7-[(1-methylpyrrol-2-yl)methyl]-1,3,7-triazaspiro[4.4]nonan-2-one
CID 137298809

Frequently Asked Questions

What is the IUPAC name of 2-[(5R,7S)-4-cyclohexylimino-1-(3-fluorophenyl)-7-methyl-2-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]ethyl-dimethylsulfanium?
The IUPAC name of 2-[(5R,7S)-4-cyclohexylimino-1-(3-fluorophenyl)-7-methyl-2-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]ethyl-dimethylsulfanium (CID 154553167) is 2-[(5R,7S)-4-cyclohexylimino-1-(3-fluorophenyl)-7-methyl-2-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]ethyl-dimethylsulfanium.
What is the SMILES notation for 2-[(5R,7S)-4-cyclohexylimino-1-(3-fluorophenyl)-7-methyl-2-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]ethyl-dimethylsulfanium?
The canonical SMILES for 2-[(5R,7S)-4-cyclohexylimino-1-(3-fluorophenyl)-7-methyl-2-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]ethyl-dimethylsulfanium is C[C@H]1C[C@]2(CCN1CC[S+](C)C)/C(=N/C1CCCCC1)NC(=O)N2c1cccc(F)c1.
What is the InChIKey of 2-[(5R,7S)-4-cyclohexylimino-1-(3-fluorophenyl)-7-methyl-2-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]ethyl-dimethylsulfanium?
The InChIKey is QXLLROFFUUQLLN-MHECFPHRSA-O. The full InChI is InChI=1S/C24H35FN4OS/c1-18-17-24(12-13-28(18)14-15-31(2)3)22(26-20-9-5-4-6-10-20)27-23(30)29(24)21-11-7-8-19(25)16-21/h7-8,11,16,18,20H,4-6,9-10,12-15,17H2,1-3H3/p+1/t18-,24+/m0/s1.
What are the key properties of 2-[(5R,7S)-4-cyclohexylimino-1-(3-fluorophenyl)-7-methyl-2-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]ethyl-dimethylsulfanium?
2-[(5R,7S)-4-cyclohexylimino-1-(3-fluorophenyl)-7-methyl-2-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]ethyl-dimethylsulfanium has a molecular weight of 447.64 g/mol, XLogP of 4.19, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5R,7S)-4-cyclohexylimino-1-(3-fluorophenyl)-7-methyl-2-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]ethyl-dimethylsulfanium is sourced from PubChem (CID 154553167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).