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

C24H28N4OS — CID 53209604

IUPACN-benzyl-3-ethylsulfanyl-2-(4-methylphenyl)-1,4,8-triazaspiro[4.5]deca-1,3-diene-8-carboxamide
SMILESCCSC1=NC2(CCN(C(=O)NCc3ccccc3)CC2)N=C1c1ccc(C)cc1
InChIInChI=1S/C24H28N4OS/c1-3-30-22-21(20-11-9-18(2)10-12-20)26-24(27-22)13-15-28(16-14-24)23(29)25-17-19-7-5-4-6-8-19/h4-12H,3,13-17H2,1-2H3,(H,25,29)
InChIKeyUZSIXHSUZTUEPG-UHFFFAOYSA-N
MW420.58 g/mol
LogP4.65
Rot. Bonds4

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

N-benzyl-3-ethylsulfanyl-2-(4-methylphenyl)-1,4,8-triazaspiro[4.5]deca-1,3-diene-8-carboxamide (PubChem CID 53209604) has the molecular formula C24H28N4OS and a molecular weight of 420.58 g/mol. Its IUPAC name is N-benzyl-3-ethylsulfanyl-2-(4-methylphenyl)-1,4,8-triazaspiro[4.5]deca-1,3-diene-8-carboxamide.

Molecular Properties

Compound NameN-benzyl-3-ethylsulfanyl-2-(4-methylphenyl)-1,4,8-triazaspiro[4.5]deca-1,3-diene-8-carboxamide
PubChem CID53209604
Molecular FormulaC24H28N4OS
Molecular Weight420.58 g/mol
Exact Mass420.20
IUPAC NameN-benzyl-3-ethylsulfanyl-2-(4-methylphenyl)-1,4,8-triazaspiro[4.5]deca-1,3-diene-8-carboxamide
SMILESCCSC1=NC2(CCN(C(=O)NCc3ccccc3)CC2)N=C1c1ccc(C)cc1
InChIInChI=1S/C24H28N4OS/c1-3-30-22-21(20-11-9-18(2)10-12-20)26-24(27-22)13-15-28(16-14-24)23(29)25-17-19-7-5-4-6-8-19/h4-12H,3,13-17H2,1-2H3,(H,25,29)
InChIKeyUZSIXHSUZTUEPG-UHFFFAOYSA-N
XLogP4.65
TPSA57.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.58
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-methylphenyl)-N-phenyl-3-propylsulfanyl-1,4,8-triazaspiro[4.5]deca-1,3-diene-8-carboxamide
CID 71843796
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-[2-(trifluoromethyl)phenyl]-1,4,8-triazaspiro[4.5]deca-1,3-diene-8-carboxamide
CID 71843715
N-benzyl-4,4-dimethylpiperidine-1-carboxamide
CID 110749470
3-benzylsulfanyl-N-(4-fluorophenyl)-2-phenyl-1,4,8-triazaspiro[4.5]deca-1,3-diene-8-carboxamide
CID 71835727
2-phenyl-3-propylsulfanyl-N-[2-(trifluoromethyl)phenyl]-1,4,8-triazaspiro[4.5]deca-1,3-diene-8-carboxamide
CID 71843712
N-(2-methoxyphenyl)-2-phenyl-3-propylsulfanyl-1,4,8-triazaspiro[4.5]deca-1,3-diene-8-carboxamide
CID 71843701
N-benzyl-4-[2-(4-methylphenoxy)acetyl]piperazine-1-carboxamide
CID 38828911
N-benzyl-4,4-dimethylazepane-1-carboxamide
CID 103713688
N-(3,4-dimethylphenyl)-3-methylsulfanyl-2-phenyl-1,4,8-triazaspiro[4.5]deca-1,3-diene-8-carboxamide
CID 91886863
N-[(4-methylphenyl)methyl]-4-(1-phenylethyl)piperazine-1-carboxamide
CID 3505401
3-ethyl-1-[(4-methylphenyl)methylcarbamoyl]pyrrolidine-3-carboxylic acid
CID 63146020

Frequently Asked Questions

What is the IUPAC name of N-benzyl-3-ethylsulfanyl-2-(4-methylphenyl)-1,4,8-triazaspiro[4.5]deca-1,3-diene-8-carboxamide?
The IUPAC name of N-benzyl-3-ethylsulfanyl-2-(4-methylphenyl)-1,4,8-triazaspiro[4.5]deca-1,3-diene-8-carboxamide (CID 53209604) is N-benzyl-3-ethylsulfanyl-2-(4-methylphenyl)-1,4,8-triazaspiro[4.5]deca-1,3-diene-8-carboxamide.
What is the SMILES notation for N-benzyl-3-ethylsulfanyl-2-(4-methylphenyl)-1,4,8-triazaspiro[4.5]deca-1,3-diene-8-carboxamide?
The canonical SMILES for N-benzyl-3-ethylsulfanyl-2-(4-methylphenyl)-1,4,8-triazaspiro[4.5]deca-1,3-diene-8-carboxamide is CCSC1=NC2(CCN(C(=O)NCc3ccccc3)CC2)N=C1c1ccc(C)cc1.
What is the InChIKey of N-benzyl-3-ethylsulfanyl-2-(4-methylphenyl)-1,4,8-triazaspiro[4.5]deca-1,3-diene-8-carboxamide?
The InChIKey is UZSIXHSUZTUEPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4OS/c1-3-30-22-21(20-11-9-18(2)10-12-20)26-24(27-22)13-15-28(16-14-24)23(29)25-17-19-7-5-4-6-8-19/h4-12H,3,13-17H2,1-2H3,(H,25,29).
What are the key properties of N-benzyl-3-ethylsulfanyl-2-(4-methylphenyl)-1,4,8-triazaspiro[4.5]deca-1,3-diene-8-carboxamide?
N-benzyl-3-ethylsulfanyl-2-(4-methylphenyl)-1,4,8-triazaspiro[4.5]deca-1,3-diene-8-carboxamide has a molecular weight of 420.58 g/mol, XLogP of 4.65, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-3-ethylsulfanyl-2-(4-methylphenyl)-1,4,8-triazaspiro[4.5]deca-1,3-diene-8-carboxamide is sourced from PubChem (CID 53209604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).