4-[(3S)-3-[methyl-[(2R)-1-[(R)-methylsulfinyl]propan-2-yl]amino]-2-oxopiperidin-1-yl]benzonitrile

C17H23N3O2S — CID 124829273

IUPAC4-[(3S)-3-[methyl-[(2R)-1-[(R)-methylsulfinyl]propan-2-yl]amino]-2-oxopiperidin-1-yl]benzonitrile
SMILESC[C@H](C[S@@](C)=O)N(C)[C@H]1CCCN(c2ccc(C#N)cc2)C1=O
InChIInChI=1S/C17H23N3O2S/c1-13(12-23(3)22)19(2)16-5-4-10-20(17(16)21)15-8-6-14(11-18)7-9-15/h6-9,13,16H,4-5,10,12H2,1-3H3/t13-,16+,23-/m1/s1
InChIKeyLIXAOUYXVNXJJA-PPWXJAPKSA-N
MW333.46 g/mol
LogP1.75
Rot. Bonds5

About 4-[(3S)-3-[methyl-[(2R)-1-[(R)-methylsulfinyl]propan-2-yl]amino]-2-oxopiperidin-1-yl]benzonitrile

4-[(3S)-3-[methyl-[(2R)-1-[(R)-methylsulfinyl]propan-2-yl]amino]-2-oxopiperidin-1-yl]benzonitrile (PubChem CID 124829273) has the molecular formula C17H23N3O2S and a molecular weight of 333.46 g/mol. Its IUPAC name is 4-[(3S)-3-[methyl-[(2R)-1-[(R)-methylsulfinyl]propan-2-yl]amino]-2-oxopiperidin-1-yl]benzonitrile.

Molecular Properties

Compound Name4-[(3S)-3-[methyl-[(2R)-1-[(R)-methylsulfinyl]propan-2-yl]amino]-2-oxopiperidin-1-yl]benzonitrile
PubChem CID124829273
Molecular FormulaC17H23N3O2S
Molecular Weight333.46 g/mol
Exact Mass333.15
IUPAC Name4-[(3S)-3-[methyl-[(2R)-1-[(R)-methylsulfinyl]propan-2-yl]amino]-2-oxopiperidin-1-yl]benzonitrile
SMILESC[C@H](C[S@@](C)=O)N(C)[C@H]1CCCN(c2ccc(C#N)cc2)C1=O
InChIInChI=1S/C17H23N3O2S/c1-13(12-23(3)22)19(2)16-5-4-10-20(17(16)21)15-8-6-14(11-18)7-9-15/h6-9,13,16H,4-5,10,12H2,1-3H3/t13-,16+,23-/m1/s1
InChIKeyLIXAOUYXVNXJJA-PPWXJAPKSA-N
XLogP1.75
TPSA64.41 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.46
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[3-[methyl(1,3-thiazol-2-ylmethyl)amino]-2-oxopiperidin-1-yl]benzonitrile
CID 75499312
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3-[[1-(4-cyanophenyl)-2-oxopiperidin-3-yl]carbamoyl-methylamino]propanoic acid
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4-[(3R)-3-[2-cyanoethyl(furan-2-ylmethyl)amino]-2-oxopiperidin-1-yl]benzonitrile
CID 124624596
4-[(1S)-1-hydroxy-2-[methyl-[(3S)-2-oxo-1-phenylpyrrolidin-3-yl]amino]ethyl]benzonitrile
CID 124725716
4-[(3R)-2-oxo-3-[(4R)-4-propylazepan-1-yl]pyrrolidin-1-yl]benzonitrile
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CID 117015060
2-[1-(4-cyanophenyl)-2-oxopyrrolidin-3-yl]acetic acid
CID 19697197
4-(3-methyl-2-oxopiperazin-1-yl)benzonitrile
CID 83534275
4-[3-(2,6-dimethyl-1-oxo-1,4-thiazinan-4-yl)-2-oxopyrrolidin-1-yl]benzonitrile
CID 132971362
2-[3-[methyl-[(3R)-2-oxo-1-phenylpiperidin-3-yl]amino]propylsulfanyl]acetonitrile
CID 95970998
3-[methyl(piperidin-4-ylmethyl)amino]-1-phenylpiperidin-2-one
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Frequently Asked Questions

What is the IUPAC name of 4-[(3S)-3-[methyl-[(2R)-1-[(R)-methylsulfinyl]propan-2-yl]amino]-2-oxopiperidin-1-yl]benzonitrile?
The IUPAC name of 4-[(3S)-3-[methyl-[(2R)-1-[(R)-methylsulfinyl]propan-2-yl]amino]-2-oxopiperidin-1-yl]benzonitrile (CID 124829273) is 4-[(3S)-3-[methyl-[(2R)-1-[(R)-methylsulfinyl]propan-2-yl]amino]-2-oxopiperidin-1-yl]benzonitrile.
What is the SMILES notation for 4-[(3S)-3-[methyl-[(2R)-1-[(R)-methylsulfinyl]propan-2-yl]amino]-2-oxopiperidin-1-yl]benzonitrile?
The canonical SMILES for 4-[(3S)-3-[methyl-[(2R)-1-[(R)-methylsulfinyl]propan-2-yl]amino]-2-oxopiperidin-1-yl]benzonitrile is C[C@H](C[S@@](C)=O)N(C)[C@H]1CCCN(c2ccc(C#N)cc2)C1=O.
What is the InChIKey of 4-[(3S)-3-[methyl-[(2R)-1-[(R)-methylsulfinyl]propan-2-yl]amino]-2-oxopiperidin-1-yl]benzonitrile?
The InChIKey is LIXAOUYXVNXJJA-PPWXJAPKSA-N. The full InChI is InChI=1S/C17H23N3O2S/c1-13(12-23(3)22)19(2)16-5-4-10-20(17(16)21)15-8-6-14(11-18)7-9-15/h6-9,13,16H,4-5,10,12H2,1-3H3/t13-,16+,23-/m1/s1.
What are the key properties of 4-[(3S)-3-[methyl-[(2R)-1-[(R)-methylsulfinyl]propan-2-yl]amino]-2-oxopiperidin-1-yl]benzonitrile?
4-[(3S)-3-[methyl-[(2R)-1-[(R)-methylsulfinyl]propan-2-yl]amino]-2-oxopiperidin-1-yl]benzonitrile has a molecular weight of 333.46 g/mol, XLogP of 1.75, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S)-3-[methyl-[(2R)-1-[(R)-methylsulfinyl]propan-2-yl]amino]-2-oxopiperidin-1-yl]benzonitrile is sourced from PubChem (CID 124829273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).