4-benzyl-8-(6-chloro-2-fluoro-3-methylbenzoyl)-2-(2-methylsulfanylethyl)-1,4,8-triazaspiro[4.5]decan-3-one

C25H29ClFN3O2S — CID 67165277

IUPAC4-benzyl-8-(6-chloro-2-fluoro-3-methylbenzoyl)-2-(2-methylsulfanylethyl)-1,4,8-triazaspiro[4.5]decan-3-one
SMILESCSCCC1NC2(CCN(C(=O)c3c(Cl)ccc(C)c3F)CC2)N(Cc2ccccc2)C1=O
InChIInChI=1S/C25H29ClFN3O2S/c1-17-8-9-19(26)21(22(17)27)24(32)29-13-11-25(12-14-29)28-20(10-15-33-2)23(31)30(25)16-18-6-4-3-5-7-18/h3-9,20,28H,10-16H2,1-2H3
InChIKeyUCIWKYDZCPDJIN-UHFFFAOYSA-N
MW490.04 g/mol
LogP4.47
Rot. Bonds6

About 4-benzyl-8-(6-chloro-2-fluoro-3-methylbenzoyl)-2-(2-methylsulfanylethyl)-1,4,8-triazaspiro[4.5]decan-3-one

4-benzyl-8-(6-chloro-2-fluoro-3-methylbenzoyl)-2-(2-methylsulfanylethyl)-1,4,8-triazaspiro[4.5]decan-3-one (PubChem CID 67165277) has the molecular formula C25H29ClFN3O2S and a molecular weight of 490.04 g/mol. Its IUPAC name is 4-benzyl-8-(6-chloro-2-fluoro-3-methylbenzoyl)-2-(2-methylsulfanylethyl)-1,4,8-triazaspiro[4.5]decan-3-one.

Molecular Properties

Compound Name4-benzyl-8-(6-chloro-2-fluoro-3-methylbenzoyl)-2-(2-methylsulfanylethyl)-1,4,8-triazaspiro[4.5]decan-3-one
PubChem CID67165277
Molecular FormulaC25H29ClFN3O2S
Molecular Weight490.04 g/mol
Exact Mass489.17
IUPAC Name4-benzyl-8-(6-chloro-2-fluoro-3-methylbenzoyl)-2-(2-methylsulfanylethyl)-1,4,8-triazaspiro[4.5]decan-3-one
SMILESCSCCC1NC2(CCN(C(=O)c3c(Cl)ccc(C)c3F)CC2)N(Cc2ccccc2)C1=O
InChIInChI=1S/C25H29ClFN3O2S/c1-17-8-9-19(26)21(22(17)27)24(32)29-13-11-25(12-14-29)28-20(10-15-33-2)23(31)30(25)16-18-6-4-3-5-7-18/h3-9,20,28H,10-16H2,1-2H3
InChIKeyUCIWKYDZCPDJIN-UHFFFAOYSA-N
XLogP4.47
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.04
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(4-fluorophenyl)methyl]-2-(2-methylsulfanylethyl)-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carboxylic acid
CID 68842483
4-benzyl-2-(2-methylsulfanylethyl)-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carboxylic acid;1-chloro-2-(trifluoromethyl)benzene
CID 160918469
2-(2-methylsulfanylethyl)-8-(2,3,4,5,6-pentafluorobenzoyl)-4-prop-2-enyl-1,4,8-triazaspiro[4.5]decan-3-one
CID 87293730
(2S)-2-benzyl-4-[(4-fluorophenyl)methyl]-8-(4-methylbenzoyl)-1,4,8-triazaspiro[4.5]decan-3-one
CID 93143579
(2S)-2-benzyl-8-(4-chlorobenzoyl)-4-[(4-fluorophenyl)methyl]-1,4,8-triazaspiro[4.5]decan-3-one
CID 67165898
(2S)-2,4-dibenzyl-8-(4-chlorobenzoyl)-1,4,8-triazaspiro[4.5]decan-3-one
CID 67165685
(2S)-4-benzyl-8-(4-methylbenzoyl)-2-(2-methylpropyl)-1,4,8-triazaspiro[4.5]decan-3-one
CID 93146333
4-[(2-fluorophenyl)methyl]-2-(2-methylsulfanylethyl)-8-(2-phenoxypyridine-3-carbonyl)-1,4,8-triazaspiro[4.5]decan-3-one
CID 67166615
benzyl 2-[2-(2-methylsulfanylethyl)-3-oxo-4-prop-2-enyl-1,4,8-triazaspiro[4.5]decane-8-carbonyl]benzoate
CID 67166600
2,4-dibenzyl-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carbothioic S-acid
CID 87595185
2-(2-methylsulfanylethyl)-4-[(2-nitrophenyl)methyl]-8-propanoyl-1,4,8-triazaspiro[4.5]decan-3-one
CID 67166544
8-(2-fluorobenzoyl)-4-[(4-fluorophenyl)methyl]-2-methyl-1,4,8-triazaspiro[4.5]decan-3-one
CID 42823164

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-8-(6-chloro-2-fluoro-3-methylbenzoyl)-2-(2-methylsulfanylethyl)-1,4,8-triazaspiro[4.5]decan-3-one?
The IUPAC name of 4-benzyl-8-(6-chloro-2-fluoro-3-methylbenzoyl)-2-(2-methylsulfanylethyl)-1,4,8-triazaspiro[4.5]decan-3-one (CID 67165277) is 4-benzyl-8-(6-chloro-2-fluoro-3-methylbenzoyl)-2-(2-methylsulfanylethyl)-1,4,8-triazaspiro[4.5]decan-3-one.
What is the SMILES notation for 4-benzyl-8-(6-chloro-2-fluoro-3-methylbenzoyl)-2-(2-methylsulfanylethyl)-1,4,8-triazaspiro[4.5]decan-3-one?
The canonical SMILES for 4-benzyl-8-(6-chloro-2-fluoro-3-methylbenzoyl)-2-(2-methylsulfanylethyl)-1,4,8-triazaspiro[4.5]decan-3-one is CSCCC1NC2(CCN(C(=O)c3c(Cl)ccc(C)c3F)CC2)N(Cc2ccccc2)C1=O.
What is the InChIKey of 4-benzyl-8-(6-chloro-2-fluoro-3-methylbenzoyl)-2-(2-methylsulfanylethyl)-1,4,8-triazaspiro[4.5]decan-3-one?
The InChIKey is UCIWKYDZCPDJIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29ClFN3O2S/c1-17-8-9-19(26)21(22(17)27)24(32)29-13-11-25(12-14-29)28-20(10-15-33-2)23(31)30(25)16-18-6-4-3-5-7-18/h3-9,20,28H,10-16H2,1-2H3.
What are the key properties of 4-benzyl-8-(6-chloro-2-fluoro-3-methylbenzoyl)-2-(2-methylsulfanylethyl)-1,4,8-triazaspiro[4.5]decan-3-one?
4-benzyl-8-(6-chloro-2-fluoro-3-methylbenzoyl)-2-(2-methylsulfanylethyl)-1,4,8-triazaspiro[4.5]decan-3-one has a molecular weight of 490.04 g/mol, XLogP of 4.47, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-8-(6-chloro-2-fluoro-3-methylbenzoyl)-2-(2-methylsulfanylethyl)-1,4,8-triazaspiro[4.5]decan-3-one is sourced from PubChem (CID 67165277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).