N-(4-bromophenyl)-2-[[(1S)-1,5-dicyano-9-methyl-2-oxo-3-azaspiro[5.5]undec-4-en-4-yl]sulfanyl]acetamide

C21H21BrN4O2S — CID 1108558

IUPACN-(4-bromophenyl)-2-[[(1S)-1,5-dicyano-9-methyl-2-oxo-3-azaspiro[5.5]undec-4-en-4-yl]sulfanyl]acetamide
SMILESCC1CCC2(CC1)C(C#N)=C(SCC(=O)Nc1ccc(Br)cc1)NC(=O)[C@@H]2C#N
InChIInChI=1S/C21H21BrN4O2S/c1-13-6-8-21(9-7-13)16(10-23)19(28)26-20(17(21)11-24)29-12-18(27)25-15-4-2-14(22)3-5-15/h2-5,13,16H,6-9,12H2,1H3,(H,25,27)(H,26,28)/t13?,16-,21?/m0/s1
InChIKeyLQZIJOFJDAVTQH-ZRKSEFCZSA-N
MW473.40 g/mol
LogP4.32
Rot. Bonds4

About N-(4-bromophenyl)-2-[[(1S)-1,5-dicyano-9-methyl-2-oxo-3-azaspiro[5.5]undec-4-en-4-yl]sulfanyl]acetamide

N-(4-bromophenyl)-2-[[(1S)-1,5-dicyano-9-methyl-2-oxo-3-azaspiro[5.5]undec-4-en-4-yl]sulfanyl]acetamide (PubChem CID 1108558) has the molecular formula C21H21BrN4O2S and a molecular weight of 473.40 g/mol. Its IUPAC name is N-(4-bromophenyl)-2-[[(1S)-1,5-dicyano-9-methyl-2-oxo-3-azaspiro[5.5]undec-4-en-4-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(4-bromophenyl)-2-[[(1S)-1,5-dicyano-9-methyl-2-oxo-3-azaspiro[5.5]undec-4-en-4-yl]sulfanyl]acetamide
PubChem CID1108558
Molecular FormulaC21H21BrN4O2S
Molecular Weight473.40 g/mol
Exact Mass472.06
IUPAC NameN-(4-bromophenyl)-2-[[(1S)-1,5-dicyano-9-methyl-2-oxo-3-azaspiro[5.5]undec-4-en-4-yl]sulfanyl]acetamide
SMILESCC1CCC2(CC1)C(C#N)=C(SCC(=O)Nc1ccc(Br)cc1)NC(=O)[C@@H]2C#N
InChIInChI=1S/C21H21BrN4O2S/c1-13-6-8-21(9-7-13)16(10-23)19(28)26-20(17(21)11-24)29-12-18(27)25-15-4-2-14(22)3-5-15/h2-5,13,16H,6-9,12H2,1H3,(H,25,27)(H,26,28)/t13?,16-,21?/m0/s1
InChIKeyLQZIJOFJDAVTQH-ZRKSEFCZSA-N
XLogP4.32
TPSA105.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.40
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[(1R)-1,5-dicyano-2-oxo-3-azaspiro[5.5]undec-4-en-4-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 7029077
N-(4-chlorophenyl)-2-[[(1S)-1,5-dicyano-2-oxo-3-azaspiro[5.5]undec-4-en-4-yl]sulfanyl]acetamide
CID 1015301
(1R)-4-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-2-oxo-3-azaspiro[5.5]undec-4-ene-1,5-dicarbonitrile
CID 6581066
N-(4-bromophenyl)-2-[(3,5-dicyano-4-methyl-2-oxo-3,4-dihydro-1H-pyridin-6-yl)sulfanyl]acetamide
CID 4316265
2-[[(3R)-3,5-dicyano-4,4-dimethyl-2-oxo-1,3-dihydropyridin-6-yl]sulfanyl]-N-(4-fluorophenyl)acetamide
CID 7613643
4-[[2-[[(3S)-3,5-dicyano-4,4-dimethyl-2-oxo-1,3-dihydropyridin-6-yl]sulfanyl]acetyl]amino]benzamide
CID 7637013
2-[[(3R)-3,5-dicyano-4,4-dimethyl-2-oxo-1,3-dihydropyridin-6-yl]sulfanyl]-N-(4-phenylphenyl)acetamide
CID 8679264
2-[(1,5-dicyano-2-oxo-3-azaspiro[5.5]undec-4-en-4-yl)sulfanyl]-N-(2,4-dimethylphenyl)acetamide
CID 3144022
4-[(4-bromophenyl)methylsulfanyl]-2-oxo-3-azaspiro[5.5]undec-4-ene-1,5-dicarbonitrile
CID 2961998
N-(4-bromophenyl)-2-[(5-cyano-2-oxo-4-propan-2-yl-3,4-dihydro-1H-pyridin-6-yl)sulfanyl]acetamide
CID 661013
N-(4-bromophenyl)-2-[[5-cyano-4-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide
CID 3120821
methyl 6-[2-(4-bromoanilino)-2-oxoethyl]sulfanyl-4-(4-chlorophenyl)-5-cyano-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate
CID 3792507

Frequently Asked Questions

What is the IUPAC name of N-(4-bromophenyl)-2-[[(1S)-1,5-dicyano-9-methyl-2-oxo-3-azaspiro[5.5]undec-4-en-4-yl]sulfanyl]acetamide?
The IUPAC name of N-(4-bromophenyl)-2-[[(1S)-1,5-dicyano-9-methyl-2-oxo-3-azaspiro[5.5]undec-4-en-4-yl]sulfanyl]acetamide (CID 1108558) is N-(4-bromophenyl)-2-[[(1S)-1,5-dicyano-9-methyl-2-oxo-3-azaspiro[5.5]undec-4-en-4-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(4-bromophenyl)-2-[[(1S)-1,5-dicyano-9-methyl-2-oxo-3-azaspiro[5.5]undec-4-en-4-yl]sulfanyl]acetamide?
The canonical SMILES for N-(4-bromophenyl)-2-[[(1S)-1,5-dicyano-9-methyl-2-oxo-3-azaspiro[5.5]undec-4-en-4-yl]sulfanyl]acetamide is CC1CCC2(CC1)C(C#N)=C(SCC(=O)Nc1ccc(Br)cc1)NC(=O)[C@@H]2C#N.
What is the InChIKey of N-(4-bromophenyl)-2-[[(1S)-1,5-dicyano-9-methyl-2-oxo-3-azaspiro[5.5]undec-4-en-4-yl]sulfanyl]acetamide?
The InChIKey is LQZIJOFJDAVTQH-ZRKSEFCZSA-N. The full InChI is InChI=1S/C21H21BrN4O2S/c1-13-6-8-21(9-7-13)16(10-23)19(28)26-20(17(21)11-24)29-12-18(27)25-15-4-2-14(22)3-5-15/h2-5,13,16H,6-9,12H2,1H3,(H,25,27)(H,26,28)/t13?,16-,21?/m0/s1.
What are the key properties of N-(4-bromophenyl)-2-[[(1S)-1,5-dicyano-9-methyl-2-oxo-3-azaspiro[5.5]undec-4-en-4-yl]sulfanyl]acetamide?
N-(4-bromophenyl)-2-[[(1S)-1,5-dicyano-9-methyl-2-oxo-3-azaspiro[5.5]undec-4-en-4-yl]sulfanyl]acetamide has a molecular weight of 473.40 g/mol, XLogP of 4.32, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromophenyl)-2-[[(1S)-1,5-dicyano-9-methyl-2-oxo-3-azaspiro[5.5]undec-4-en-4-yl]sulfanyl]acetamide is sourced from PubChem (CID 1108558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).