N-(1,3-benzodioxol-5-yl)-2-[3-(3-chlorophenyl)-2-oxo-1,4,8-triazaspiro[4.5]dec-3-en-8-yl]acetamide

C22H21ClN4O4 — CID 20962336

IUPACN-(1,3-benzodioxol-5-yl)-2-[3-(3-chlorophenyl)-2-oxo-1,4,8-triazaspiro[4.5]dec-3-en-8-yl]acetamide
SMILESO=C(CN1CCC2(CC1)N=C(c1cccc(Cl)c1)C(=O)N2)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C22H21ClN4O4/c23-15-3-1-2-14(10-15)20-21(29)26-22(25-20)6-8-27(9-7-22)12-19(28)24-16-4-5-17-18(11-16)31-13-30-17/h1-5,10-11H,6-9,12-13H2,(H,24,28)(H,26,29)
InChIKeyNHKAHZHWWOYGTF-UHFFFAOYSA-N
MW440.89 g/mol
LogP2.42
Rot. Bonds4

About N-(1,3-benzodioxol-5-yl)-2-[3-(3-chlorophenyl)-2-oxo-1,4,8-triazaspiro[4.5]dec-3-en-8-yl]acetamide

N-(1,3-benzodioxol-5-yl)-2-[3-(3-chlorophenyl)-2-oxo-1,4,8-triazaspiro[4.5]dec-3-en-8-yl]acetamide (PubChem CID 20962336) has the molecular formula C22H21ClN4O4 and a molecular weight of 440.89 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-2-[3-(3-chlorophenyl)-2-oxo-1,4,8-triazaspiro[4.5]dec-3-en-8-yl]acetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-2-[3-(3-chlorophenyl)-2-oxo-1,4,8-triazaspiro[4.5]dec-3-en-8-yl]acetamide
PubChem CID20962336
Molecular FormulaC22H21ClN4O4
Molecular Weight440.89 g/mol
Exact Mass440.13
IUPAC NameN-(1,3-benzodioxol-5-yl)-2-[3-(3-chlorophenyl)-2-oxo-1,4,8-triazaspiro[4.5]dec-3-en-8-yl]acetamide
SMILESO=C(CN1CCC2(CC1)N=C(c1cccc(Cl)c1)C(=O)N2)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C22H21ClN4O4/c23-15-3-1-2-14(10-15)20-21(29)26-22(25-20)6-8-27(9-7-22)12-19(28)24-16-4-5-17-18(11-16)31-13-30-17/h1-5,10-11H,6-9,12-13H2,(H,24,28)(H,26,29)
InChIKeyNHKAHZHWWOYGTF-UHFFFAOYSA-N
XLogP2.42
TPSA92.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.89
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[3-(3-chlorophenyl)-2-oxo-1,4,8-triazaspiro[4.5]dec-3-en-8-yl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 53029402
N-(3-chlorophenyl)-2-[3-(4-methoxyphenyl)-2-oxo-1,4,8-triazaspiro[4.5]dec-3-en-8-yl]acetamide
CID 20962255
N-(4-fluorophenyl)-2-[3-(3-methylphenyl)-2-oxo-1,4,8-triazaspiro[4.5]dec-3-en-8-yl]acetamide
CID 20962406
2-[3-(4-chlorophenyl)-2-oxo-1,4,8-triazaspiro[4.5]dec-3-en-8-yl]-N-(3-methoxyphenyl)acetamide
CID 20962326
N-(3,5-dimethylphenyl)-2-[3-(3-methylphenyl)-2-oxo-1,4,8-triazaspiro[4.5]dec-3-en-8-yl]acetamide
CID 53029473
N-(4-methylphenyl)-2-[3-(4-methylphenyl)-2-oxo-1,4,8-triazaspiro[4.5]dec-3-en-8-yl]acetamide
CID 20962233
2-[3-(3,4-dimethylphenyl)-2-oxo-1,4,8-triazaspiro[4.5]dec-3-en-8-yl]-N-(4-methylphenyl)acetamide
CID 53029409
2-[3-(3-fluorophenyl)-2-oxo-1,4,8-triazaspiro[4.5]dec-3-en-8-yl]-N-(4-methoxyphenyl)acetamide
CID 20962365
N-(3-bromophenyl)-2-[3-(3,4-dimethylphenyl)-2-oxo-1,4,8-triazaspiro[4.5]dec-3-en-8-yl]acetamide
CID 53029481
2-[3-(4-methylphenyl)-2-oxo-1,4,8-triazaspiro[4.5]dec-3-en-8-yl]-N-(3-methylsulfanylphenyl)acetamide
CID 20962211
N-(2-ethylphenyl)-2-(2-oxo-3-phenyl-1,4,8-triazaspiro[4.5]dec-3-en-8-yl)acetamide
CID 20962167
N-(1,3-benzodioxol-5-yl)-2-(4-hydroxy-4-pyridin-2-ylpiperidin-1-yl)acetamide
CID 16668097

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-2-[3-(3-chlorophenyl)-2-oxo-1,4,8-triazaspiro[4.5]dec-3-en-8-yl]acetamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-2-[3-(3-chlorophenyl)-2-oxo-1,4,8-triazaspiro[4.5]dec-3-en-8-yl]acetamide (CID 20962336) is N-(1,3-benzodioxol-5-yl)-2-[3-(3-chlorophenyl)-2-oxo-1,4,8-triazaspiro[4.5]dec-3-en-8-yl]acetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-2-[3-(3-chlorophenyl)-2-oxo-1,4,8-triazaspiro[4.5]dec-3-en-8-yl]acetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-2-[3-(3-chlorophenyl)-2-oxo-1,4,8-triazaspiro[4.5]dec-3-en-8-yl]acetamide is O=C(CN1CCC2(CC1)N=C(c1cccc(Cl)c1)C(=O)N2)Nc1ccc2c(c1)OCO2.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-2-[3-(3-chlorophenyl)-2-oxo-1,4,8-triazaspiro[4.5]dec-3-en-8-yl]acetamide?
The InChIKey is NHKAHZHWWOYGTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN4O4/c23-15-3-1-2-14(10-15)20-21(29)26-22(25-20)6-8-27(9-7-22)12-19(28)24-16-4-5-17-18(11-16)31-13-30-17/h1-5,10-11H,6-9,12-13H2,(H,24,28)(H,26,29).
What are the key properties of N-(1,3-benzodioxol-5-yl)-2-[3-(3-chlorophenyl)-2-oxo-1,4,8-triazaspiro[4.5]dec-3-en-8-yl]acetamide?
N-(1,3-benzodioxol-5-yl)-2-[3-(3-chlorophenyl)-2-oxo-1,4,8-triazaspiro[4.5]dec-3-en-8-yl]acetamide has a molecular weight of 440.89 g/mol, XLogP of 2.42, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-2-[3-(3-chlorophenyl)-2-oxo-1,4,8-triazaspiro[4.5]dec-3-en-8-yl]acetamide is sourced from PubChem (CID 20962336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).