2-[[(1R)-1,5-dicyano-2-oxo-3-azaspiro[5.5]undec-4-en-4-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide

C21H22N4O3S — CID 7029077

IUPAC2-[[(1R)-1,5-dicyano-2-oxo-3-azaspiro[5.5]undec-4-en-4-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide
SMILESCOc1ccc(NC(=O)CSC2=C(C#N)C3(CCCCC3)[C@H](C#N)C(=O)N2)cc1
InChIInChI=1S/C21H22N4O3S/c1-28-15-7-5-14(6-8-15)24-18(26)13-29-20-17(12-23)21(9-3-2-4-10-21)16(11-22)19(27)25-20/h5-8,16H,2-4,9-10,13H2,1H3,(H,24,26)(H,25,27)/t16-/m1/s1
InChIKeyKATYAGUDVDZLBY-MRXNPFEDSA-N
MW410.50 g/mol
LogP3.32
Rot. Bonds5

About 2-[[(1R)-1,5-dicyano-2-oxo-3-azaspiro[5.5]undec-4-en-4-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide

2-[[(1R)-1,5-dicyano-2-oxo-3-azaspiro[5.5]undec-4-en-4-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide (PubChem CID 7029077) has the molecular formula C21H22N4O3S and a molecular weight of 410.50 g/mol. Its IUPAC name is 2-[[(1R)-1,5-dicyano-2-oxo-3-azaspiro[5.5]undec-4-en-4-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[[(1R)-1,5-dicyano-2-oxo-3-azaspiro[5.5]undec-4-en-4-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide
PubChem CID7029077
Molecular FormulaC21H22N4O3S
Molecular Weight410.50 g/mol
Exact Mass410.14
IUPAC Name2-[[(1R)-1,5-dicyano-2-oxo-3-azaspiro[5.5]undec-4-en-4-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide
SMILESCOc1ccc(NC(=O)CSC2=C(C#N)C3(CCCCC3)[C@H](C#N)C(=O)N2)cc1
InChIInChI=1S/C21H22N4O3S/c1-28-15-7-5-14(6-8-15)24-18(26)13-29-20-17(12-23)21(9-3-2-4-10-21)16(11-22)19(27)25-20/h5-8,16H,2-4,9-10,13H2,1H3,(H,24,26)(H,25,27)/t16-/m1/s1
InChIKeyKATYAGUDVDZLBY-MRXNPFEDSA-N
XLogP3.32
TPSA115.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.50
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(4-chlorophenyl)-2-[[(1S)-1,5-dicyano-2-oxo-3-azaspiro[5.5]undec-4-en-4-yl]sulfanyl]acetamide
CID 1015301
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
2-[(1,5-dicyano-2-oxo-3-azaspiro[5.5]undec-4-en-4-yl)sulfanyl]-N-(2,4-dimethylphenyl)acetamide
CID 3144022
2-[[(3R)-3,5-dicyano-4,4-dimethyl-2-oxo-1,3-dihydropyridin-6-yl]sulfanyl]-N-(4-fluorophenyl)acetamide
CID 7613643
(1R)-4-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-2-oxo-3-azaspiro[5.5]undec-4-ene-1,5-dicarbonitrile
CID 6581066
4-[(1,5-dicyano-2-oxo-3-azaspiro[5.5]undec-4-en-4-yl)sulfanylmethylsulfanyl]-2-oxo-3-azaspiro[5.5]undec-4-ene-1,5-dicarbonitrile
CID 3771552
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
9-ethylsulfanyl-7-oxo-8-azaspiro[4.5]dec-9-ene-6,10-dicarbonitrile
CID 2833674
7-oxo-9-propylsulfanyl-8-azaspiro[4.5]dec-9-ene-6,10-dicarbonitrile
CID 3817846
(1S)-4-benzylsulfanyl-2-oxo-3-azaspiro[5.5]undec-4-ene-1,5-dicarbonitrile
CID 692313
(6S)-9-benzylsulfanyl-7-oxo-8-azaspiro[4.5]dec-9-ene-6,10-dicarbonitrile
CID 747836

Frequently Asked Questions

What is the IUPAC name of 2-[[(1R)-1,5-dicyano-2-oxo-3-azaspiro[5.5]undec-4-en-4-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide?
The IUPAC name of 2-[[(1R)-1,5-dicyano-2-oxo-3-azaspiro[5.5]undec-4-en-4-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide (CID 7029077) is 2-[[(1R)-1,5-dicyano-2-oxo-3-azaspiro[5.5]undec-4-en-4-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide.
What is the SMILES notation for 2-[[(1R)-1,5-dicyano-2-oxo-3-azaspiro[5.5]undec-4-en-4-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide?
The canonical SMILES for 2-[[(1R)-1,5-dicyano-2-oxo-3-azaspiro[5.5]undec-4-en-4-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide is COc1ccc(NC(=O)CSC2=C(C#N)C3(CCCCC3)[C@H](C#N)C(=O)N2)cc1.
What is the InChIKey of 2-[[(1R)-1,5-dicyano-2-oxo-3-azaspiro[5.5]undec-4-en-4-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide?
The InChIKey is KATYAGUDVDZLBY-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H22N4O3S/c1-28-15-7-5-14(6-8-15)24-18(26)13-29-20-17(12-23)21(9-3-2-4-10-21)16(11-22)19(27)25-20/h5-8,16H,2-4,9-10,13H2,1H3,(H,24,26)(H,25,27)/t16-/m1/s1.
What are the key properties of 2-[[(1R)-1,5-dicyano-2-oxo-3-azaspiro[5.5]undec-4-en-4-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide?
2-[[(1R)-1,5-dicyano-2-oxo-3-azaspiro[5.5]undec-4-en-4-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide has a molecular weight of 410.50 g/mol, XLogP of 3.32, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1R)-1,5-dicyano-2-oxo-3-azaspiro[5.5]undec-4-en-4-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide is sourced from PubChem (CID 7029077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).