N-(4-chlorophenyl)-2-(3,4-dimethylphenyl)-3-methylsulfanyl-1,4,8-triazaspiro[4.5]deca-1,3-diene-8-carboxamide

C23H25ClN4OS — CID 71843792

IUPACN-(4-chlorophenyl)-2-(3,4-dimethylphenyl)-3-methylsulfanyl-1,4,8-triazaspiro[4.5]deca-1,3-diene-8-carboxamide
SMILESCSC1=NC2(CCN(C(=O)Nc3ccc(Cl)cc3)CC2)N=C1c1ccc(C)c(C)c1
InChIInChI=1S/C23H25ClN4OS/c1-15-4-5-17(14-16(15)2)20-21(30-3)27-23(26-20)10-12-28(13-11-23)22(29)25-19-8-6-18(24)7-9-19/h4-9,14H,10-13H2,1-3H3,(H,25,29)
InChIKeyGOPZFKBPELECAC-UHFFFAOYSA-N
MW441.00 g/mol
LogP5.55
Rot. Bonds2

About N-(4-chlorophenyl)-2-(3,4-dimethylphenyl)-3-methylsulfanyl-1,4,8-triazaspiro[4.5]deca-1,3-diene-8-carboxamide

N-(4-chlorophenyl)-2-(3,4-dimethylphenyl)-3-methylsulfanyl-1,4,8-triazaspiro[4.5]deca-1,3-diene-8-carboxamide (PubChem CID 71843792) has the molecular formula C23H25ClN4OS and a molecular weight of 441.00 g/mol. Its IUPAC name is N-(4-chlorophenyl)-2-(3,4-dimethylphenyl)-3-methylsulfanyl-1,4,8-triazaspiro[4.5]deca-1,3-diene-8-carboxamide.

Molecular Properties

Compound NameN-(4-chlorophenyl)-2-(3,4-dimethylphenyl)-3-methylsulfanyl-1,4,8-triazaspiro[4.5]deca-1,3-diene-8-carboxamide
PubChem CID71843792
Molecular FormulaC23H25ClN4OS
Molecular Weight441.00 g/mol
Exact Mass440.14
IUPAC NameN-(4-chlorophenyl)-2-(3,4-dimethylphenyl)-3-methylsulfanyl-1,4,8-triazaspiro[4.5]deca-1,3-diene-8-carboxamide
SMILESCSC1=NC2(CCN(C(=O)Nc3ccc(Cl)cc3)CC2)N=C1c1ccc(C)c(C)c1
InChIInChI=1S/C23H25ClN4OS/c1-15-4-5-17(14-16(15)2)20-21(30-3)27-23(26-20)10-12-28(13-11-23)22(29)25-19-8-6-18(24)7-9-19/h4-9,14H,10-13H2,1-3H3,(H,25,29)
InChIKeyGOPZFKBPELECAC-UHFFFAOYSA-N
XLogP5.55
TPSA57.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.00
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(3,4-dimethylphenyl)-3-methylsulfanyl-2-phenyl-1,4,8-triazaspiro[4.5]deca-1,3-diene-8-carboxamide
CID 91886863
2-(3,4-dimethylphenyl)-3-ethylsulfanyl-N-(4-methylphenyl)-1,4,8-triazaspiro[4.5]deca-1,3-diene-8-carboxamide
CID 71843662
N-(2,4-dimethoxyphenyl)-2-(3,4-dimethylphenyl)-3-methylsulfanyl-1,4,8-triazaspiro[4.5]deca-1,3-diene-8-carboxamide
CID 71843738
N-(4-chlorophenyl)-2-(4-methoxyphenyl)-3-propylsulfanyl-1,4,8-triazaspiro[4.5]deca-1,3-diene-8-carboxamide
CID 71843787
2-(4-chlorophenyl)-N-(4-ethoxyphenyl)-3-propylsulfanyl-1,4,8-triazaspiro[4.5]deca-1,3-diene-8-carboxamide
CID 71843751
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-(2-chlorophenyl)-2-(4-methoxyphenyl)-3-methylsulfanyl-1,4,8-triazaspiro[4.5]deca-1,3-diene-8-carboxamide
CID 71843726
2-(4-methylphenyl)-N-phenyl-3-propylsulfanyl-1,4,8-triazaspiro[4.5]deca-1,3-diene-8-carboxamide
CID 71843796
2-[[2-(4-chlorophenyl)-8-ethyl-1,4,8-triazaspiro[4.5]deca-1,3-dien-3-yl]sulfanyl]-N-(4-fluorophenyl)acetamide
CID 50744635
3-benzylsulfanyl-N-(4-fluorophenyl)-2-phenyl-1,4,8-triazaspiro[4.5]deca-1,3-diene-8-carboxamide
CID 71835727
N-(4-chlorophenyl)-4-(3-fluoro-4-methylbenzoyl)piperazine-1-carboxamide
CID 47049586
3-(4-chlorophenyl)-2-methyl-N-propan-2-yl-1,4,8-triazaspiro[4.5]deca-1,3-diene-8-carboxamide
CID 24733336

Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-2-(3,4-dimethylphenyl)-3-methylsulfanyl-1,4,8-triazaspiro[4.5]deca-1,3-diene-8-carboxamide?
The IUPAC name of N-(4-chlorophenyl)-2-(3,4-dimethylphenyl)-3-methylsulfanyl-1,4,8-triazaspiro[4.5]deca-1,3-diene-8-carboxamide (CID 71843792) is N-(4-chlorophenyl)-2-(3,4-dimethylphenyl)-3-methylsulfanyl-1,4,8-triazaspiro[4.5]deca-1,3-diene-8-carboxamide.
What is the SMILES notation for N-(4-chlorophenyl)-2-(3,4-dimethylphenyl)-3-methylsulfanyl-1,4,8-triazaspiro[4.5]deca-1,3-diene-8-carboxamide?
The canonical SMILES for N-(4-chlorophenyl)-2-(3,4-dimethylphenyl)-3-methylsulfanyl-1,4,8-triazaspiro[4.5]deca-1,3-diene-8-carboxamide is CSC1=NC2(CCN(C(=O)Nc3ccc(Cl)cc3)CC2)N=C1c1ccc(C)c(C)c1.
What is the InChIKey of N-(4-chlorophenyl)-2-(3,4-dimethylphenyl)-3-methylsulfanyl-1,4,8-triazaspiro[4.5]deca-1,3-diene-8-carboxamide?
The InChIKey is GOPZFKBPELECAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClN4OS/c1-15-4-5-17(14-16(15)2)20-21(30-3)27-23(26-20)10-12-28(13-11-23)22(29)25-19-8-6-18(24)7-9-19/h4-9,14H,10-13H2,1-3H3,(H,25,29).
What are the key properties of N-(4-chlorophenyl)-2-(3,4-dimethylphenyl)-3-methylsulfanyl-1,4,8-triazaspiro[4.5]deca-1,3-diene-8-carboxamide?
N-(4-chlorophenyl)-2-(3,4-dimethylphenyl)-3-methylsulfanyl-1,4,8-triazaspiro[4.5]deca-1,3-diene-8-carboxamide has a molecular weight of 441.00 g/mol, XLogP of 5.55, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorophenyl)-2-(3,4-dimethylphenyl)-3-methylsulfanyl-1,4,8-triazaspiro[4.5]deca-1,3-diene-8-carboxamide is sourced from PubChem (CID 71843792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).