N-(4-bromophenyl)-2-[(2-phenyl-1,4-diazaspiro[4.5]deca-1,3-dien-3-yl)sulfanyl]acetamide

C22H22BrN3OS — CID 22428706

IUPACN-(4-bromophenyl)-2-[(2-phenyl-1,4-diazaspiro[4.5]deca-1,3-dien-3-yl)sulfanyl]acetamide
SMILESO=C(CSC1=NC2(CCCCC2)N=C1c1ccccc1)Nc1ccc(Br)cc1
InChIInChI=1S/C22H22BrN3OS/c23-17-9-11-18(12-10-17)24-19(27)15-28-21-20(16-7-3-1-4-8-16)25-22(26-21)13-5-2-6-14-22/h1,3-4,7-12H,2,5-6,13-15H2,(H,24,27)
InChIKeyOLAMHABRERKGFH-UHFFFAOYSA-N
MW456.41 g/mol
LogP5.68
Rot. Bonds4

About N-(4-bromophenyl)-2-[(2-phenyl-1,4-diazaspiro[4.5]deca-1,3-dien-3-yl)sulfanyl]acetamide

N-(4-bromophenyl)-2-[(2-phenyl-1,4-diazaspiro[4.5]deca-1,3-dien-3-yl)sulfanyl]acetamide (PubChem CID 22428706) has the molecular formula C22H22BrN3OS and a molecular weight of 456.41 g/mol. Its IUPAC name is N-(4-bromophenyl)-2-[(2-phenyl-1,4-diazaspiro[4.5]deca-1,3-dien-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(4-bromophenyl)-2-[(2-phenyl-1,4-diazaspiro[4.5]deca-1,3-dien-3-yl)sulfanyl]acetamide
PubChem CID22428706
Molecular FormulaC22H22BrN3OS
Molecular Weight456.41 g/mol
Exact Mass455.07
IUPAC NameN-(4-bromophenyl)-2-[(2-phenyl-1,4-diazaspiro[4.5]deca-1,3-dien-3-yl)sulfanyl]acetamide
SMILESO=C(CSC1=NC2(CCCCC2)N=C1c1ccccc1)Nc1ccc(Br)cc1
InChIInChI=1S/C22H22BrN3OS/c23-17-9-11-18(12-10-17)24-19(27)15-28-21-20(16-7-3-1-4-8-16)25-22(26-21)13-5-2-6-14-22/h1,3-4,7-12H,2,5-6,13-15H2,(H,24,27)
InChIKeyOLAMHABRERKGFH-UHFFFAOYSA-N
XLogP5.68
TPSA53.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.41
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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-[(8-ethyl-2-phenyl-1,4,8-triazaspiro[4.5]deca-1,3-dien-3-yl)sulfanyl]-N-(4-methylphenyl)acetamide
CID 50744473
2-[[2-(4-bromophenyl)-8-methyl-1,4-diazaspiro[4.5]deca-1,3-dien-3-yl]sulfanyl]-N-(4-methylphenyl)acetamide
CID 22428848
N-(2,6-dimethylphenyl)-2-[(2-phenyl-1,4-diazaspiro[4.4]nona-1,3-dien-3-yl)sulfanyl]acetamide
CID 53490550
2-[[2-(4-chlorophenyl)-1,4-diazaspiro[4.5]deca-1,3-dien-3-yl]sulfanyl]-N-(4-fluorophenyl)acetamide
CID 22428621
2-[[2-(3,5-dimethoxyphenyl)-1,4-diazaspiro[4.4]nona-1,3-dien-3-yl]sulfanyl]-N-phenylacetamide
CID 18592489
2-[[2-(4-chlorophenyl)-1,4-diazaspiro[4.4]nona-1,3-dien-3-yl]sulfanyl]-N-(4-fluorophenyl)acetamide
CID 22428620
N-(2,4-dimethylphenyl)-2-[(2-phenyl-1,4-diazaspiro[4.5]deca-1,3-dien-3-yl)sulfanyl]acetamide
CID 22428713
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-(3-fluorophenyl)-1,4-diazaspiro[4.6]undeca-1,3-dien-3-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 22428609
2-[[2-(2,4-dichlorophenyl)-1,4-diazaspiro[4.5]deca-1,3-dien-3-yl]sulfanyl]-N-phenylacetamide
CID 22428784

Frequently Asked Questions

What is the IUPAC name of N-(4-bromophenyl)-2-[(2-phenyl-1,4-diazaspiro[4.5]deca-1,3-dien-3-yl)sulfanyl]acetamide?
The IUPAC name of N-(4-bromophenyl)-2-[(2-phenyl-1,4-diazaspiro[4.5]deca-1,3-dien-3-yl)sulfanyl]acetamide (CID 22428706) is N-(4-bromophenyl)-2-[(2-phenyl-1,4-diazaspiro[4.5]deca-1,3-dien-3-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(4-bromophenyl)-2-[(2-phenyl-1,4-diazaspiro[4.5]deca-1,3-dien-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-(4-bromophenyl)-2-[(2-phenyl-1,4-diazaspiro[4.5]deca-1,3-dien-3-yl)sulfanyl]acetamide is O=C(CSC1=NC2(CCCCC2)N=C1c1ccccc1)Nc1ccc(Br)cc1.
What is the InChIKey of N-(4-bromophenyl)-2-[(2-phenyl-1,4-diazaspiro[4.5]deca-1,3-dien-3-yl)sulfanyl]acetamide?
The InChIKey is OLAMHABRERKGFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22BrN3OS/c23-17-9-11-18(12-10-17)24-19(27)15-28-21-20(16-7-3-1-4-8-16)25-22(26-21)13-5-2-6-14-22/h1,3-4,7-12H,2,5-6,13-15H2,(H,24,27).
What are the key properties of N-(4-bromophenyl)-2-[(2-phenyl-1,4-diazaspiro[4.5]deca-1,3-dien-3-yl)sulfanyl]acetamide?
N-(4-bromophenyl)-2-[(2-phenyl-1,4-diazaspiro[4.5]deca-1,3-dien-3-yl)sulfanyl]acetamide has a molecular weight of 456.41 g/mol, XLogP of 5.68, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromophenyl)-2-[(2-phenyl-1,4-diazaspiro[4.5]deca-1,3-dien-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 22428706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).