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

C23H26N4O3S — CID 71843611

IUPACN-(3,4-dimethoxyphenyl)-3-methylsulfanyl-2-phenyl-1,4,8-triazaspiro[4.5]deca-1,3-diene-8-carboxamide
SMILESCOc1ccc(NC(=O)N2CCC3(CC2)N=C(SC)C(c2ccccc2)=N3)cc1OC
InChIInChI=1S/C23H26N4O3S/c1-29-18-10-9-17(15-19(18)30-2)24-22(28)27-13-11-23(12-14-27)25-20(21(26-23)31-3)16-7-5-4-6-8-16/h4-10,15H,11-14H2,1-3H3,(H,24,28)
InChIKeyGFQJTSXHDQRNJW-UHFFFAOYSA-N
MW438.55 g/mol
LogP4.29
Rot. Bonds4

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

N-(3,4-dimethoxyphenyl)-3-methylsulfanyl-2-phenyl-1,4,8-triazaspiro[4.5]deca-1,3-diene-8-carboxamide (PubChem CID 71843611) has the molecular formula C23H26N4O3S and a molecular weight of 438.55 g/mol. Its IUPAC name is N-(3,4-dimethoxyphenyl)-3-methylsulfanyl-2-phenyl-1,4,8-triazaspiro[4.5]deca-1,3-diene-8-carboxamide.

Molecular Properties

Compound NameN-(3,4-dimethoxyphenyl)-3-methylsulfanyl-2-phenyl-1,4,8-triazaspiro[4.5]deca-1,3-diene-8-carboxamide
PubChem CID71843611
Molecular FormulaC23H26N4O3S
Molecular Weight438.55 g/mol
Exact Mass438.17
IUPAC NameN-(3,4-dimethoxyphenyl)-3-methylsulfanyl-2-phenyl-1,4,8-triazaspiro[4.5]deca-1,3-diene-8-carboxamide
SMILESCOc1ccc(NC(=O)N2CCC3(CC2)N=C(SC)C(c2ccccc2)=N3)cc1OC
InChIInChI=1S/C23H26N4O3S/c1-29-18-10-9-17(15-19(18)30-2)24-22(28)27-13-11-23(12-14-27)25-20(21(26-23)31-3)16-7-5-4-6-8-16/h4-10,15H,11-14H2,1-3H3,(H,24,28)
InChIKeyGFQJTSXHDQRNJW-UHFFFAOYSA-N
XLogP4.29
TPSA75.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.55
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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
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
N-(2-chlorophenyl)-2-(4-methoxyphenyl)-3-methylsulfanyl-1,4,8-triazaspiro[4.5]deca-1,3-diene-8-carboxamide
CID 71843726
N-(4-chlorophenyl)-2-(3,4-dimethylphenyl)-3-methylsulfanyl-1,4,8-triazaspiro[4.5]deca-1,3-diene-8-carboxamide
CID 71843792
N-(2,4-dimethoxyphenyl)-2-(3,4-dimethylphenyl)-3-methylsulfanyl-1,4,8-triazaspiro[4.5]deca-1,3-diene-8-carboxamide
CID 71843738
3-benzylsulfanyl-N-(4-fluorophenyl)-2-phenyl-1,4,8-triazaspiro[4.5]deca-1,3-diene-8-carboxamide
CID 71835727
2-(4-methoxyphenyl)-3-methylsulfanyl-N-[2-(trifluoromethyl)phenyl]-1,4,8-triazaspiro[4.5]deca-1,3-diene-8-carboxamide
CID 46281946
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
N-(3,4-dimethoxyphenyl)-4-pyrimidin-2-ylpiperazine-1-carboxamide
CID 108866262
N-(3,4-dimethoxyphenyl)-4-(2-methylphenyl)piperazine-1-carboxamide
CID 113111056

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dimethoxyphenyl)-3-methylsulfanyl-2-phenyl-1,4,8-triazaspiro[4.5]deca-1,3-diene-8-carboxamide?
The IUPAC name of N-(3,4-dimethoxyphenyl)-3-methylsulfanyl-2-phenyl-1,4,8-triazaspiro[4.5]deca-1,3-diene-8-carboxamide (CID 71843611) is N-(3,4-dimethoxyphenyl)-3-methylsulfanyl-2-phenyl-1,4,8-triazaspiro[4.5]deca-1,3-diene-8-carboxamide.
What is the SMILES notation for N-(3,4-dimethoxyphenyl)-3-methylsulfanyl-2-phenyl-1,4,8-triazaspiro[4.5]deca-1,3-diene-8-carboxamide?
The canonical SMILES for N-(3,4-dimethoxyphenyl)-3-methylsulfanyl-2-phenyl-1,4,8-triazaspiro[4.5]deca-1,3-diene-8-carboxamide is COc1ccc(NC(=O)N2CCC3(CC2)N=C(SC)C(c2ccccc2)=N3)cc1OC.
What is the InChIKey of N-(3,4-dimethoxyphenyl)-3-methylsulfanyl-2-phenyl-1,4,8-triazaspiro[4.5]deca-1,3-diene-8-carboxamide?
The InChIKey is GFQJTSXHDQRNJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O3S/c1-29-18-10-9-17(15-19(18)30-2)24-22(28)27-13-11-23(12-14-27)25-20(21(26-23)31-3)16-7-5-4-6-8-16/h4-10,15H,11-14H2,1-3H3,(H,24,28).
What are the key properties of N-(3,4-dimethoxyphenyl)-3-methylsulfanyl-2-phenyl-1,4,8-triazaspiro[4.5]deca-1,3-diene-8-carboxamide?
N-(3,4-dimethoxyphenyl)-3-methylsulfanyl-2-phenyl-1,4,8-triazaspiro[4.5]deca-1,3-diene-8-carboxamide has a molecular weight of 438.55 g/mol, XLogP of 4.29, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dimethoxyphenyl)-3-methylsulfanyl-2-phenyl-1,4,8-triazaspiro[4.5]deca-1,3-diene-8-carboxamide is sourced from PubChem (CID 71843611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).