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

C22H23ClN4O2S — CID 71843726

IUPACN-(2-chlorophenyl)-2-(4-methoxyphenyl)-3-methylsulfanyl-1,4,8-triazaspiro[4.5]deca-1,3-diene-8-carboxamide
SMILESCOc1ccc(C2=NC3(CCN(C(=O)Nc4ccccc4Cl)CC3)N=C2SC)cc1
InChIInChI=1S/C22H23ClN4O2S/c1-29-16-9-7-15(8-10-16)19-20(30-2)26-22(25-19)11-13-27(14-12-22)21(28)24-18-6-4-3-5-17(18)23/h3-10H,11-14H2,1-2H3,(H,24,28)
InChIKeyHQPBNGQBHBKVRX-UHFFFAOYSA-N
MW442.97 g/mol
LogP4.94
Rot. Bonds3

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

N-(2-chlorophenyl)-2-(4-methoxyphenyl)-3-methylsulfanyl-1,4,8-triazaspiro[4.5]deca-1,3-diene-8-carboxamide (PubChem CID 71843726) has the molecular formula C22H23ClN4O2S and a molecular weight of 442.97 g/mol. Its IUPAC name is N-(2-chlorophenyl)-2-(4-methoxyphenyl)-3-methylsulfanyl-1,4,8-triazaspiro[4.5]deca-1,3-diene-8-carboxamide.

Molecular Properties

Compound NameN-(2-chlorophenyl)-2-(4-methoxyphenyl)-3-methylsulfanyl-1,4,8-triazaspiro[4.5]deca-1,3-diene-8-carboxamide
PubChem CID71843726
Molecular FormulaC22H23ClN4O2S
Molecular Weight442.97 g/mol
Exact Mass442.12
IUPAC NameN-(2-chlorophenyl)-2-(4-methoxyphenyl)-3-methylsulfanyl-1,4,8-triazaspiro[4.5]deca-1,3-diene-8-carboxamide
SMILESCOc1ccc(C2=NC3(CCN(C(=O)Nc4ccccc4Cl)CC3)N=C2SC)cc1
InChIInChI=1S/C22H23ClN4O2S/c1-29-16-9-7-15(8-10-16)19-20(30-2)26-22(25-19)11-13-27(14-12-22)21(28)24-18-6-4-3-5-17(18)23/h3-10H,11-14H2,1-2H3,(H,24,28)
InChIKeyHQPBNGQBHBKVRX-UHFFFAOYSA-N
XLogP4.94
TPSA66.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.97
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-methoxyphenyl)-3-methylsulfanyl-N-[2-(trifluoromethyl)phenyl]-1,4,8-triazaspiro[4.5]deca-1,3-diene-8-carboxamide
CID 46281946
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-ethylsulfanyl-N-(4-methoxyphenyl)-2-phenyl-1,4,8-triazaspiro[4.5]deca-1,3-diene-8-carboxamide
CID 71843622
N-(3,4-dimethoxyphenyl)-3-methylsulfanyl-2-phenyl-1,4,8-triazaspiro[4.5]deca-1,3-diene-8-carboxamide
CID 71843611
N-(4-chlorophenyl)-2-(4-methoxyphenyl)-3-propylsulfanyl-1,4,8-triazaspiro[4.5]deca-1,3-diene-8-carboxamide
CID 71843787
8-(benzenesulfonyl)-2-(4-methoxyphenyl)-3-methylsulfanyl-1,4,8-triazaspiro[4.5]deca-1,3-diene
CID 20937552
N-(2-methoxyphenyl)-2-phenyl-3-propylsulfanyl-1,4,8-triazaspiro[4.5]deca-1,3-diene-8-carboxamide
CID 71843701
N-(3,4-dimethylphenyl)-3-methylsulfanyl-2-phenyl-1,4,8-triazaspiro[4.5]deca-1,3-diene-8-carboxamide
CID 91886863
N-(4-chlorophenyl)-2-(3,4-dimethylphenyl)-3-methylsulfanyl-1,4,8-triazaspiro[4.5]deca-1,3-diene-8-carboxamide
CID 71843792
3-ethylsulfanyl-N-(3-methoxyphenyl)-2-(4-methylphenyl)-1,4,8-triazaspiro[4.5]deca-1,3-diene-8-carboxamide
CID 71843770
3-ethylsulfanyl-2-(4-methylphenyl)-N-[2-(trifluoromethyl)phenyl]-1,4,8-triazaspiro[4.5]deca-1,3-diene-8-carboxamide
CID 71843716
N-(2-chlorophenyl)-6-azaspiro[2.5]octane-6-carboxamide
CID 97374347

Frequently Asked Questions

What is the IUPAC name of N-(2-chlorophenyl)-2-(4-methoxyphenyl)-3-methylsulfanyl-1,4,8-triazaspiro[4.5]deca-1,3-diene-8-carboxamide?
The IUPAC name of N-(2-chlorophenyl)-2-(4-methoxyphenyl)-3-methylsulfanyl-1,4,8-triazaspiro[4.5]deca-1,3-diene-8-carboxamide (CID 71843726) is N-(2-chlorophenyl)-2-(4-methoxyphenyl)-3-methylsulfanyl-1,4,8-triazaspiro[4.5]deca-1,3-diene-8-carboxamide.
What is the SMILES notation for N-(2-chlorophenyl)-2-(4-methoxyphenyl)-3-methylsulfanyl-1,4,8-triazaspiro[4.5]deca-1,3-diene-8-carboxamide?
The canonical SMILES for N-(2-chlorophenyl)-2-(4-methoxyphenyl)-3-methylsulfanyl-1,4,8-triazaspiro[4.5]deca-1,3-diene-8-carboxamide is COc1ccc(C2=NC3(CCN(C(=O)Nc4ccccc4Cl)CC3)N=C2SC)cc1.
What is the InChIKey of N-(2-chlorophenyl)-2-(4-methoxyphenyl)-3-methylsulfanyl-1,4,8-triazaspiro[4.5]deca-1,3-diene-8-carboxamide?
The InChIKey is HQPBNGQBHBKVRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN4O2S/c1-29-16-9-7-15(8-10-16)19-20(30-2)26-22(25-19)11-13-27(14-12-22)21(28)24-18-6-4-3-5-17(18)23/h3-10H,11-14H2,1-2H3,(H,24,28).
What are the key properties of N-(2-chlorophenyl)-2-(4-methoxyphenyl)-3-methylsulfanyl-1,4,8-triazaspiro[4.5]deca-1,3-diene-8-carboxamide?
N-(2-chlorophenyl)-2-(4-methoxyphenyl)-3-methylsulfanyl-1,4,8-triazaspiro[4.5]deca-1,3-diene-8-carboxamide has a molecular weight of 442.97 g/mol, XLogP of 4.94, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chlorophenyl)-2-(4-methoxyphenyl)-3-methylsulfanyl-1,4,8-triazaspiro[4.5]deca-1,3-diene-8-carboxamide is sourced from PubChem (CID 71843726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).