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

C20H19ClN4O2S — CID 1015301

IUPACN-(4-chlorophenyl)-2-[[(1S)-1,5-dicyano-2-oxo-3-azaspiro[5.5]undec-4-en-4-yl]sulfanyl]acetamide
SMILESN#CC1=C(SCC(=O)Nc2ccc(Cl)cc2)NC(=O)[C@H](C#N)C12CCCCC2
InChIInChI=1S/C20H19ClN4O2S/c21-13-4-6-14(7-5-13)24-17(26)12-28-19-16(11-23)20(8-2-1-3-9-20)15(10-22)18(27)25-19/h4-7,15H,1-3,8-9,12H2,(H,24,26)(H,25,27)/t15-/m0/s1
InChIKeyXQWCWWRDLOBQNT-HNNXBMFYSA-N
MW414.92 g/mol
LogP3.97
Rot. Bonds4

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

N-(4-chlorophenyl)-2-[[(1S)-1,5-dicyano-2-oxo-3-azaspiro[5.5]undec-4-en-4-yl]sulfanyl]acetamide (PubChem CID 1015301) has the molecular formula C20H19ClN4O2S and a molecular weight of 414.92 g/mol. Its IUPAC name is N-(4-chlorophenyl)-2-[[(1S)-1,5-dicyano-2-oxo-3-azaspiro[5.5]undec-4-en-4-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(4-chlorophenyl)-2-[[(1S)-1,5-dicyano-2-oxo-3-azaspiro[5.5]undec-4-en-4-yl]sulfanyl]acetamide
PubChem CID1015301
Molecular FormulaC20H19ClN4O2S
Molecular Weight414.92 g/mol
Exact Mass414.09
IUPAC NameN-(4-chlorophenyl)-2-[[(1S)-1,5-dicyano-2-oxo-3-azaspiro[5.5]undec-4-en-4-yl]sulfanyl]acetamide
SMILESN#CC1=C(SCC(=O)Nc2ccc(Cl)cc2)NC(=O)[C@H](C#N)C12CCCCC2
InChIInChI=1S/C20H19ClN4O2S/c21-13-4-6-14(7-5-13)24-17(26)12-28-19-16(11-23)20(8-2-1-3-9-20)15(10-22)18(27)25-19/h4-7,15H,1-3,8-9,12H2,(H,24,26)(H,25,27)/t15-/m0/s1
InChIKeyXQWCWWRDLOBQNT-HNNXBMFYSA-N
XLogP3.97
TPSA105.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.92
LogP ≤ 53.97
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-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
(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
2-[[(3R)-3,5-dicyano-4,4-dimethyl-2-oxo-1,3-dihydropyridin-6-yl]sulfanyl]-N-(4-fluorophenyl)acetamide
CID 7613643
2-[[(3R)-3,5-dicyano-4,4-dimethyl-2-oxo-1,3-dihydropyridin-6-yl]sulfanyl]-N-(4-phenylphenyl)acetamide
CID 8679264
4-[[2-[[(3S)-3,5-dicyano-4,4-dimethyl-2-oxo-1,3-dihydropyridin-6-yl]sulfanyl]acetyl]amino]benzamide
CID 7637013
(1S)-4-benzylsulfanyl-2-oxo-3-azaspiro[5.5]undec-4-ene-1,5-dicarbonitrile
CID 692313
9-ethylsulfanyl-7-oxo-8-azaspiro[4.5]dec-9-ene-6,10-dicarbonitrile
CID 2833674
(6S)-9-benzylsulfanyl-7-oxo-8-azaspiro[4.5]dec-9-ene-6,10-dicarbonitrile
CID 747836
N-[(4-chlorophenyl)methyl]-2-[[(3S)-3,5-dicyano-4,4-dimethyl-2-oxo-1,3-dihydropyridin-6-yl]sulfanyl]acetamide
CID 7613685

Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-2-[[(1S)-1,5-dicyano-2-oxo-3-azaspiro[5.5]undec-4-en-4-yl]sulfanyl]acetamide?
The IUPAC name of N-(4-chlorophenyl)-2-[[(1S)-1,5-dicyano-2-oxo-3-azaspiro[5.5]undec-4-en-4-yl]sulfanyl]acetamide (CID 1015301) is N-(4-chlorophenyl)-2-[[(1S)-1,5-dicyano-2-oxo-3-azaspiro[5.5]undec-4-en-4-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(4-chlorophenyl)-2-[[(1S)-1,5-dicyano-2-oxo-3-azaspiro[5.5]undec-4-en-4-yl]sulfanyl]acetamide?
The canonical SMILES for N-(4-chlorophenyl)-2-[[(1S)-1,5-dicyano-2-oxo-3-azaspiro[5.5]undec-4-en-4-yl]sulfanyl]acetamide is N#CC1=C(SCC(=O)Nc2ccc(Cl)cc2)NC(=O)[C@H](C#N)C12CCCCC2.
What is the InChIKey of N-(4-chlorophenyl)-2-[[(1S)-1,5-dicyano-2-oxo-3-azaspiro[5.5]undec-4-en-4-yl]sulfanyl]acetamide?
The InChIKey is XQWCWWRDLOBQNT-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H19ClN4O2S/c21-13-4-6-14(7-5-13)24-17(26)12-28-19-16(11-23)20(8-2-1-3-9-20)15(10-22)18(27)25-19/h4-7,15H,1-3,8-9,12H2,(H,24,26)(H,25,27)/t15-/m0/s1.
What are the key properties of N-(4-chlorophenyl)-2-[[(1S)-1,5-dicyano-2-oxo-3-azaspiro[5.5]undec-4-en-4-yl]sulfanyl]acetamide?
N-(4-chlorophenyl)-2-[[(1S)-1,5-dicyano-2-oxo-3-azaspiro[5.5]undec-4-en-4-yl]sulfanyl]acetamide has a molecular weight of 414.92 g/mol, XLogP of 3.97, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorophenyl)-2-[[(1S)-1,5-dicyano-2-oxo-3-azaspiro[5.5]undec-4-en-4-yl]sulfanyl]acetamide is sourced from PubChem (CID 1015301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).