3-ethylsulfanyl-2-(4-methylphenyl)-N-[2-(trifluoromethyl)phenyl]-1,4,8-triazaspiro[4.5]deca-1,3-diene-8-carboxamide

C24H25F3N4OS — CID 71843716

IUPAC3-ethylsulfanyl-2-(4-methylphenyl)-N-[2-(trifluoromethyl)phenyl]-1,4,8-triazaspiro[4.5]deca-1,3-diene-8-carboxamide
SMILESCCSC1=NC2(CCN(C(=O)Nc3ccccc3C(F)(F)F)CC2)N=C1c1ccc(C)cc1
InChIInChI=1S/C24H25F3N4OS/c1-3-33-21-20(17-10-8-16(2)9-11-17)29-23(30-21)12-14-31(15-13-23)22(32)28-19-7-5-4-6-18(19)24(25,26)27/h4-11H,3,12-15H2,1-2H3,(H,28,32)
InChIKeyYFTJMIILHDAXDF-UHFFFAOYSA-N
MW474.55 g/mol
LogP5.99
Rot. Bonds3

About 3-ethylsulfanyl-2-(4-methylphenyl)-N-[2-(trifluoromethyl)phenyl]-1,4,8-triazaspiro[4.5]deca-1,3-diene-8-carboxamide

3-ethylsulfanyl-2-(4-methylphenyl)-N-[2-(trifluoromethyl)phenyl]-1,4,8-triazaspiro[4.5]deca-1,3-diene-8-carboxamide (PubChem CID 71843716) has the molecular formula C24H25F3N4OS and a molecular weight of 474.55 g/mol. Its IUPAC name is 3-ethylsulfanyl-2-(4-methylphenyl)-N-[2-(trifluoromethyl)phenyl]-1,4,8-triazaspiro[4.5]deca-1,3-diene-8-carboxamide.

Molecular Properties

Compound Name3-ethylsulfanyl-2-(4-methylphenyl)-N-[2-(trifluoromethyl)phenyl]-1,4,8-triazaspiro[4.5]deca-1,3-diene-8-carboxamide
PubChem CID71843716
Molecular FormulaC24H25F3N4OS
Molecular Weight474.55 g/mol
Exact Mass474.17
IUPAC Name3-ethylsulfanyl-2-(4-methylphenyl)-N-[2-(trifluoromethyl)phenyl]-1,4,8-triazaspiro[4.5]deca-1,3-diene-8-carboxamide
SMILESCCSC1=NC2(CCN(C(=O)Nc3ccccc3C(F)(F)F)CC2)N=C1c1ccc(C)cc1
InChIInChI=1S/C24H25F3N4OS/c1-3-33-21-20(17-10-8-16(2)9-11-17)29-23(30-21)12-14-31(15-13-23)22(32)28-19-7-5-4-6-18(19)24(25,26)27/h4-11H,3,12-15H2,1-2H3,(H,28,32)
InChIKeyYFTJMIILHDAXDF-UHFFFAOYSA-N
XLogP5.99
TPSA57.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.55
LogP ≤ 55.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3,4-dimethylphenyl)-3-ethylsulfanyl-N-[2-(trifluoromethyl)phenyl]-1,4,8-triazaspiro[4.5]deca-1,3-diene-8-carboxamide
CID 71843715
2-phenyl-3-propylsulfanyl-N-[2-(trifluoromethyl)phenyl]-1,4,8-triazaspiro[4.5]deca-1,3-diene-8-carboxamide
CID 71843712
2-(4-methoxyphenyl)-3-methylsulfanyl-N-[2-(trifluoromethyl)phenyl]-1,4,8-triazaspiro[4.5]deca-1,3-diene-8-carboxamide
CID 46281946
N-benzyl-3-ethylsulfanyl-2-(4-methylphenyl)-1,4,8-triazaspiro[4.5]deca-1,3-diene-8-carboxamide
CID 53209604
2-(4-methylphenyl)-N-phenyl-3-propylsulfanyl-1,4,8-triazaspiro[4.5]deca-1,3-diene-8-carboxamide
CID 71843796
3-ethylsulfanyl-N-(3-methoxyphenyl)-2-(4-methylphenyl)-1,4,8-triazaspiro[4.5]deca-1,3-diene-8-carboxamide
CID 71843770
2-(3,4-dimethylphenyl)-3-ethylsulfanyl-N-(4-methylphenyl)-1,4,8-triazaspiro[4.5]deca-1,3-diene-8-carboxamide
CID 71843662
3-ethylsulfanyl-N-(4-methoxyphenyl)-2-phenyl-1,4,8-triazaspiro[4.5]deca-1,3-diene-8-carboxamide
CID 71843622
N-(2-methoxyphenyl)-2-phenyl-3-propylsulfanyl-1,4,8-triazaspiro[4.5]deca-1,3-diene-8-carboxamide
CID 71843701
4-methyl-4-N-[(4-methylphenyl)methyl]-1-N-[2-(trifluoromethyl)phenyl]piperidine-1,4-dicarboxamide
CID 53070861
2-[[8-ethyl-2-(4-methylphenyl)-1,4,8-triazaspiro[4.5]deca-1,3-dien-3-yl]sulfanyl]-N-(2-methylphenyl)acetamide
CID 50744497
N-(2-chlorophenyl)-2-(4-methoxyphenyl)-3-methylsulfanyl-1,4,8-triazaspiro[4.5]deca-1,3-diene-8-carboxamide
CID 71843726

Frequently Asked Questions

What is the IUPAC name of 3-ethylsulfanyl-2-(4-methylphenyl)-N-[2-(trifluoromethyl)phenyl]-1,4,8-triazaspiro[4.5]deca-1,3-diene-8-carboxamide?
The IUPAC name of 3-ethylsulfanyl-2-(4-methylphenyl)-N-[2-(trifluoromethyl)phenyl]-1,4,8-triazaspiro[4.5]deca-1,3-diene-8-carboxamide (CID 71843716) is 3-ethylsulfanyl-2-(4-methylphenyl)-N-[2-(trifluoromethyl)phenyl]-1,4,8-triazaspiro[4.5]deca-1,3-diene-8-carboxamide.
What is the SMILES notation for 3-ethylsulfanyl-2-(4-methylphenyl)-N-[2-(trifluoromethyl)phenyl]-1,4,8-triazaspiro[4.5]deca-1,3-diene-8-carboxamide?
The canonical SMILES for 3-ethylsulfanyl-2-(4-methylphenyl)-N-[2-(trifluoromethyl)phenyl]-1,4,8-triazaspiro[4.5]deca-1,3-diene-8-carboxamide is CCSC1=NC2(CCN(C(=O)Nc3ccccc3C(F)(F)F)CC2)N=C1c1ccc(C)cc1.
What is the InChIKey of 3-ethylsulfanyl-2-(4-methylphenyl)-N-[2-(trifluoromethyl)phenyl]-1,4,8-triazaspiro[4.5]deca-1,3-diene-8-carboxamide?
The InChIKey is YFTJMIILHDAXDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F3N4OS/c1-3-33-21-20(17-10-8-16(2)9-11-17)29-23(30-21)12-14-31(15-13-23)22(32)28-19-7-5-4-6-18(19)24(25,26)27/h4-11H,3,12-15H2,1-2H3,(H,28,32).
What are the key properties of 3-ethylsulfanyl-2-(4-methylphenyl)-N-[2-(trifluoromethyl)phenyl]-1,4,8-triazaspiro[4.5]deca-1,3-diene-8-carboxamide?
3-ethylsulfanyl-2-(4-methylphenyl)-N-[2-(trifluoromethyl)phenyl]-1,4,8-triazaspiro[4.5]deca-1,3-diene-8-carboxamide has a molecular weight of 474.55 g/mol, XLogP of 5.99, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethylsulfanyl-2-(4-methylphenyl)-N-[2-(trifluoromethyl)phenyl]-1,4,8-triazaspiro[4.5]deca-1,3-diene-8-carboxamide is sourced from PubChem (CID 71843716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).