N-(3-chloro-4-fluorophenyl)-2-[[2-(4-methylphenyl)-1,4-diazaspiro[4.4]nona-1,3-dien-3-yl]sulfanyl]acetamide

C22H21ClFN3OS — CID 22428895

IUPACN-(3-chloro-4-fluorophenyl)-2-[[2-(4-methylphenyl)-1,4-diazaspiro[4.4]nona-1,3-dien-3-yl]sulfanyl]acetamide
SMILESCc1ccc(C2=NC3(CCCC3)N=C2SCC(=O)Nc2ccc(F)c(Cl)c2)cc1
InChIInChI=1S/C22H21ClFN3OS/c1-14-4-6-15(7-5-14)20-21(27-22(26-20)10-2-3-11-22)29-13-19(28)25-16-8-9-18(24)17(23)12-16/h4-9,12H,2-3,10-11,13H2,1H3,(H,25,28)
InChIKeyMFPZPZWAMIIRBF-UHFFFAOYSA-N
MW429.95 g/mol
LogP5.63
Rot. Bonds4

About N-(3-chloro-4-fluorophenyl)-2-[[2-(4-methylphenyl)-1,4-diazaspiro[4.4]nona-1,3-dien-3-yl]sulfanyl]acetamide

N-(3-chloro-4-fluorophenyl)-2-[[2-(4-methylphenyl)-1,4-diazaspiro[4.4]nona-1,3-dien-3-yl]sulfanyl]acetamide (PubChem CID 22428895) has the molecular formula C22H21ClFN3OS and a molecular weight of 429.95 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-2-[[2-(4-methylphenyl)-1,4-diazaspiro[4.4]nona-1,3-dien-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(3-chloro-4-fluorophenyl)-2-[[2-(4-methylphenyl)-1,4-diazaspiro[4.4]nona-1,3-dien-3-yl]sulfanyl]acetamide
PubChem CID22428895
Molecular FormulaC22H21ClFN3OS
Molecular Weight429.95 g/mol
Exact Mass429.11
IUPAC NameN-(3-chloro-4-fluorophenyl)-2-[[2-(4-methylphenyl)-1,4-diazaspiro[4.4]nona-1,3-dien-3-yl]sulfanyl]acetamide
SMILESCc1ccc(C2=NC3(CCCC3)N=C2SCC(=O)Nc2ccc(F)c(Cl)c2)cc1
InChIInChI=1S/C22H21ClFN3OS/c1-14-4-6-15(7-5-14)20-21(27-22(26-20)10-2-3-11-22)29-13-19(28)25-16-8-9-18(24)17(23)12-16/h4-9,12H,2-3,10-11,13H2,1H3,(H,25,28)
InChIKeyMFPZPZWAMIIRBF-UHFFFAOYSA-N
XLogP5.63
TPSA53.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.95
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(3-chloro-4-fluorophenyl)-2-[[2-(4-chlorophenyl)-1,4-diazaspiro[4.4]nona-1,3-dien-3-yl]sulfanyl]acetamide
CID 22428644
N-(3,4-dichlorophenyl)-2-[[2-(4-methylphenyl)-1,4-diazaspiro[4.4]nona-1,3-dien-3-yl]sulfanyl]acetamide
CID 22428871
N-(3-chloro-4-fluorophenyl)-2-[[2-(4-fluorophenyl)-8-methyl-1,4,8-triazaspiro[4.5]deca-1,3-dien-3-yl]sulfanyl]acetamide
CID 50744657
2-[[2-(4-chlorophenyl)-1,4-diazaspiro[4.4]nona-1,3-dien-3-yl]sulfanyl]-N-(4-fluorophenyl)acetamide
CID 22428620
2-[[2-(4-bromophenyl)-8-methyl-1,4,8-triazaspiro[4.5]deca-1,3-dien-3-yl]sulfanyl]-N-(3-chloro-4-fluorophenyl)acetamide
CID 50765824
N-(3,4-dimethylphenyl)-2-[[2-(4-methylphenyl)-1,4-diazaspiro[4.5]deca-1,3-dien-3-yl]sulfanyl]acetamide
CID 22428834
2-[[2-(4-chlorophenyl)-1,4-diazaspiro[4.5]deca-1,3-dien-3-yl]sulfanyl]-N-(4-fluorophenyl)acetamide
CID 22428621
2-[[2-(4-bromophenyl)-8-methyl-1,4-diazaspiro[4.5]deca-1,3-dien-3-yl]sulfanyl]-N-(3-chloro-4-fluorophenyl)acetamide
CID 22428876
2-[[2-(4-bromophenyl)-1,4-diazaspiro[4.5]deca-1,3-dien-3-yl]sulfanyl]-N-(3,4-dichlorophenyl)acetamide
CID 46246985
N-(3,4-dichlorophenyl)-2-[(2-phenyl-1,4-diazaspiro[4.6]undeca-1,3-dien-3-yl)sulfanyl]acetamide
CID 22428669
2-[[2-(4-chlorophenyl)-1,4-diazaspiro[4.5]deca-1,3-dien-3-yl]sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 22428715
2-[[2-(4-chlorophenyl)-1,4-diazaspiro[4.6]undeca-1,3-dien-3-yl]sulfanyl]-N-(2,5-dichlorophenyl)acetamide
CID 46246971

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-fluorophenyl)-2-[[2-(4-methylphenyl)-1,4-diazaspiro[4.4]nona-1,3-dien-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(3-chloro-4-fluorophenyl)-2-[[2-(4-methylphenyl)-1,4-diazaspiro[4.4]nona-1,3-dien-3-yl]sulfanyl]acetamide (CID 22428895) is N-(3-chloro-4-fluorophenyl)-2-[[2-(4-methylphenyl)-1,4-diazaspiro[4.4]nona-1,3-dien-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(3-chloro-4-fluorophenyl)-2-[[2-(4-methylphenyl)-1,4-diazaspiro[4.4]nona-1,3-dien-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(3-chloro-4-fluorophenyl)-2-[[2-(4-methylphenyl)-1,4-diazaspiro[4.4]nona-1,3-dien-3-yl]sulfanyl]acetamide is Cc1ccc(C2=NC3(CCCC3)N=C2SCC(=O)Nc2ccc(F)c(Cl)c2)cc1.
What is the InChIKey of N-(3-chloro-4-fluorophenyl)-2-[[2-(4-methylphenyl)-1,4-diazaspiro[4.4]nona-1,3-dien-3-yl]sulfanyl]acetamide?
The InChIKey is MFPZPZWAMIIRBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClFN3OS/c1-14-4-6-15(7-5-14)20-21(27-22(26-20)10-2-3-11-22)29-13-19(28)25-16-8-9-18(24)17(23)12-16/h4-9,12H,2-3,10-11,13H2,1H3,(H,25,28).
What are the key properties of N-(3-chloro-4-fluorophenyl)-2-[[2-(4-methylphenyl)-1,4-diazaspiro[4.4]nona-1,3-dien-3-yl]sulfanyl]acetamide?
N-(3-chloro-4-fluorophenyl)-2-[[2-(4-methylphenyl)-1,4-diazaspiro[4.4]nona-1,3-dien-3-yl]sulfanyl]acetamide has a molecular weight of 429.95 g/mol, XLogP of 5.63, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-fluorophenyl)-2-[[2-(4-methylphenyl)-1,4-diazaspiro[4.4]nona-1,3-dien-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 22428895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).