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

C24H28N4O2S — CID 71843770

IUPAC3-ethylsulfanyl-N-(3-methoxyphenyl)-2-(4-methylphenyl)-1,4,8-triazaspiro[4.5]deca-1,3-diene-8-carboxamide
SMILESCCSC1=NC2(CCN(C(=O)Nc3cccc(OC)c3)CC2)N=C1c1ccc(C)cc1
InChIInChI=1S/C24H28N4O2S/c1-4-31-22-21(18-10-8-17(2)9-11-18)26-24(27-22)12-14-28(15-13-24)23(29)25-19-6-5-7-20(16-19)30-3/h5-11,16H,4,12-15H2,1-3H3,(H,25,29)
InChIKeyPALREAUPHCMROO-UHFFFAOYSA-N
MW436.58 g/mol
LogP4.98
Rot. Bonds4

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

3-ethylsulfanyl-N-(3-methoxyphenyl)-2-(4-methylphenyl)-1,4,8-triazaspiro[4.5]deca-1,3-diene-8-carboxamide (PubChem CID 71843770) has the molecular formula C24H28N4O2S and a molecular weight of 436.58 g/mol. Its IUPAC name is 3-ethylsulfanyl-N-(3-methoxyphenyl)-2-(4-methylphenyl)-1,4,8-triazaspiro[4.5]deca-1,3-diene-8-carboxamide.

Molecular Properties

Compound Name3-ethylsulfanyl-N-(3-methoxyphenyl)-2-(4-methylphenyl)-1,4,8-triazaspiro[4.5]deca-1,3-diene-8-carboxamide
PubChem CID71843770
Molecular FormulaC24H28N4O2S
Molecular Weight436.58 g/mol
Exact Mass436.19
IUPAC Name3-ethylsulfanyl-N-(3-methoxyphenyl)-2-(4-methylphenyl)-1,4,8-triazaspiro[4.5]deca-1,3-diene-8-carboxamide
SMILESCCSC1=NC2(CCN(C(=O)Nc3cccc(OC)c3)CC2)N=C1c1ccc(C)cc1
InChIInChI=1S/C24H28N4O2S/c1-4-31-22-21(18-10-8-17(2)9-11-18)26-24(27-22)12-14-28(15-13-24)23(29)25-19-6-5-7-20(16-19)30-3/h5-11,16H,4,12-15H2,1-3H3,(H,25,29)
InChIKeyPALREAUPHCMROO-UHFFFAOYSA-N
XLogP4.98
TPSA66.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.58
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-ethylsulfanyl-N-(4-methoxyphenyl)-2-phenyl-1,4,8-triazaspiro[4.5]deca-1,3-diene-8-carboxamide
CID 71843622
2-(3,4-dimethylphenyl)-3-ethylsulfanyl-N-(4-methylphenyl)-1,4,8-triazaspiro[4.5]deca-1,3-diene-8-carboxamide
CID 71843662
2-(4-methylphenyl)-N-phenyl-3-propylsulfanyl-1,4,8-triazaspiro[4.5]deca-1,3-diene-8-carboxamide
CID 71843796
3-ethylsulfanyl-2-(4-methylphenyl)-N-[2-(trifluoromethyl)phenyl]-1,4,8-triazaspiro[4.5]deca-1,3-diene-8-carboxamide
CID 71843716
N-benzyl-3-ethylsulfanyl-2-(4-methylphenyl)-1,4,8-triazaspiro[4.5]deca-1,3-diene-8-carboxamide
CID 53209604
N-(4-chlorophenyl)-2-(4-methoxyphenyl)-3-propylsulfanyl-1,4,8-triazaspiro[4.5]deca-1,3-diene-8-carboxamide
CID 71843787
2-[[2-(4-fluorophenyl)-1,4-diazaspiro[4.5]deca-1,3-dien-3-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide
CID 22428579
N-(3,4-dimethoxyphenyl)-3-methylsulfanyl-2-phenyl-1,4,8-triazaspiro[4.5]deca-1,3-diene-8-carboxamide
CID 71843611
N-(3,4-dimethylphenyl)-3-methylsulfanyl-2-phenyl-1,4,8-triazaspiro[4.5]deca-1,3-diene-8-carboxamide
CID 91886863
N-(3-methoxyphenyl)-4-methyl-4-(methylamino)piperidine-1-carboxamide
CID 115304682
N-(2,4-dimethoxyphenyl)-2-(3,4-dimethylphenyl)-3-methylsulfanyl-1,4,8-triazaspiro[4.5]deca-1,3-diene-8-carboxamide
CID 71843738
2-(3,4-dimethylphenyl)-3-ethylsulfanyl-N-[2-(trifluoromethyl)phenyl]-1,4,8-triazaspiro[4.5]deca-1,3-diene-8-carboxamide
CID 71843715

Frequently Asked Questions

What is the IUPAC name of 3-ethylsulfanyl-N-(3-methoxyphenyl)-2-(4-methylphenyl)-1,4,8-triazaspiro[4.5]deca-1,3-diene-8-carboxamide?
The IUPAC name of 3-ethylsulfanyl-N-(3-methoxyphenyl)-2-(4-methylphenyl)-1,4,8-triazaspiro[4.5]deca-1,3-diene-8-carboxamide (CID 71843770) is 3-ethylsulfanyl-N-(3-methoxyphenyl)-2-(4-methylphenyl)-1,4,8-triazaspiro[4.5]deca-1,3-diene-8-carboxamide.
What is the SMILES notation for 3-ethylsulfanyl-N-(3-methoxyphenyl)-2-(4-methylphenyl)-1,4,8-triazaspiro[4.5]deca-1,3-diene-8-carboxamide?
The canonical SMILES for 3-ethylsulfanyl-N-(3-methoxyphenyl)-2-(4-methylphenyl)-1,4,8-triazaspiro[4.5]deca-1,3-diene-8-carboxamide is CCSC1=NC2(CCN(C(=O)Nc3cccc(OC)c3)CC2)N=C1c1ccc(C)cc1.
What is the InChIKey of 3-ethylsulfanyl-N-(3-methoxyphenyl)-2-(4-methylphenyl)-1,4,8-triazaspiro[4.5]deca-1,3-diene-8-carboxamide?
The InChIKey is PALREAUPHCMROO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O2S/c1-4-31-22-21(18-10-8-17(2)9-11-18)26-24(27-22)12-14-28(15-13-24)23(29)25-19-6-5-7-20(16-19)30-3/h5-11,16H,4,12-15H2,1-3H3,(H,25,29).
What are the key properties of 3-ethylsulfanyl-N-(3-methoxyphenyl)-2-(4-methylphenyl)-1,4,8-triazaspiro[4.5]deca-1,3-diene-8-carboxamide?
3-ethylsulfanyl-N-(3-methoxyphenyl)-2-(4-methylphenyl)-1,4,8-triazaspiro[4.5]deca-1,3-diene-8-carboxamide has a molecular weight of 436.58 g/mol, XLogP of 4.98, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethylsulfanyl-N-(3-methoxyphenyl)-2-(4-methylphenyl)-1,4,8-triazaspiro[4.5]deca-1,3-diene-8-carboxamide is sourced from PubChem (CID 71843770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).