N-[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]-2-(2,3-dihydro-1,4-benzodioxin-5-ylsulfonylamino)acetamide

C18H22N4O6S — CID 164544263

IUPACN-[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]-2-(2,3-dihydro-1,4-benzodioxin-5-ylsulfonylamino)acetamide
SMILESN#C[C@H](C[C@@H]1CCCNC1=O)NC(=O)CNS(=O)(=O)c1cccc2c1OCCO2
InChIInChI=1S/C18H22N4O6S/c19-10-13(9-12-3-2-6-20-18(12)24)22-16(23)11-21-29(25,26)15-5-1-4-14-17(15)28-8-7-27-14/h1,4-5,12-13,21H,2-3,6-9,11H2,(H,20,24)(H,22,23)/t12-,13-/m0/s1
InChIKeyXKBFWRGTWCGHLH-STQMWFEESA-N
MW422.46 g/mol
LogP-0.34
Rot. Bonds7

About N-[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]-2-(2,3-dihydro-1,4-benzodioxin-5-ylsulfonylamino)acetamide

N-[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]-2-(2,3-dihydro-1,4-benzodioxin-5-ylsulfonylamino)acetamide (PubChem CID 164544263) has the molecular formula C18H22N4O6S and a molecular weight of 422.46 g/mol. Its IUPAC name is N-[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]-2-(2,3-dihydro-1,4-benzodioxin-5-ylsulfonylamino)acetamide.

Molecular Properties

Compound NameN-[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]-2-(2,3-dihydro-1,4-benzodioxin-5-ylsulfonylamino)acetamide
PubChem CID164544263
Molecular FormulaC18H22N4O6S
Molecular Weight422.46 g/mol
Exact Mass422.13
IUPAC NameN-[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]-2-(2,3-dihydro-1,4-benzodioxin-5-ylsulfonylamino)acetamide
SMILESN#C[C@H](C[C@@H]1CCCNC1=O)NC(=O)CNS(=O)(=O)c1cccc2c1OCCO2
InChIInChI=1S/C18H22N4O6S/c19-10-13(9-12-3-2-6-20-18(12)24)22-16(23)11-21-29(25,26)15-5-1-4-14-17(15)28-8-7-27-14/h1,4-5,12-13,21H,2-3,6-9,11H2,(H,20,24)(H,22,23)/t12-,13-/m0/s1
InChIKeyXKBFWRGTWCGHLH-STQMWFEESA-N
XLogP-0.34
TPSA146.62 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.46
LogP ≤ 5-0.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

N-[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]-2-(2,3-dihydro-1,4-benzodioxin-5-ylsulfonylamino)acetamide;2-methylpropane;molecular hydrogen
CID 164544262
N-[2-[[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]amino]-2-oxoethyl]-3,6-dihydro-2H-furo[2,3-e]indole-7-carboxamide
CID 167142515
2-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylsulfonylamino)acetic acid
CID 136549742
N-[2-[[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]amino]-2-oxoethyl]-5-hydroxypentanamide;2-methylpropane;molecular hydrogen
CID 164544281
N-[1-cyano-2-(2-oxopyrrolidin-3-yl)ethyl]-2-formamidoacetamide
CID 167482163
N-[2-[[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]amino]-2-oxoethyl]-4-methoxy-1-benzofuran-2-carboxamide
CID 164544107
7-chloro-N-[2-[[1-cyano-2-(2-oxopiperidin-3-yl)ethyl]amino]-2-oxoethyl]-1H-indole-2-carboxamide;methylcyclopropane
CID 167504271
trans-(1R,2R)-N-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-2-phenylcyclopropane-1-carboxamide
CID 164544161
N-(2-pyrrolidin-3-ylethyl)-2,3-dihydro-1,4-benzodioxine-5-sulfonamide;hydrochloride
CID 119977201
(2S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]-2-(cyclohexylsulfonylamino)-4-methylpentanamide
CID 164544272
6-(4-chloro-1H-indole-2-carbonyl)-N-[1-cyano-2-(2-oxopiperidin-3-yl)ethyl]-6-azaspiro[3.4]octane-7-carboxamide
CID 166840141
N-[(2S)-3-cyclohexyl-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]propan-2-yl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide
CID 145343821

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]-2-(2,3-dihydro-1,4-benzodioxin-5-ylsulfonylamino)acetamide?
The IUPAC name of N-[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]-2-(2,3-dihydro-1,4-benzodioxin-5-ylsulfonylamino)acetamide (CID 164544263) is N-[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]-2-(2,3-dihydro-1,4-benzodioxin-5-ylsulfonylamino)acetamide.
What is the SMILES notation for N-[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]-2-(2,3-dihydro-1,4-benzodioxin-5-ylsulfonylamino)acetamide?
The canonical SMILES for N-[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]-2-(2,3-dihydro-1,4-benzodioxin-5-ylsulfonylamino)acetamide is N#C[C@H](C[C@@H]1CCCNC1=O)NC(=O)CNS(=O)(=O)c1cccc2c1OCCO2.
What is the InChIKey of N-[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]-2-(2,3-dihydro-1,4-benzodioxin-5-ylsulfonylamino)acetamide?
The InChIKey is XKBFWRGTWCGHLH-STQMWFEESA-N. The full InChI is InChI=1S/C18H22N4O6S/c19-10-13(9-12-3-2-6-20-18(12)24)22-16(23)11-21-29(25,26)15-5-1-4-14-17(15)28-8-7-27-14/h1,4-5,12-13,21H,2-3,6-9,11H2,(H,20,24)(H,22,23)/t12-,13-/m0/s1.
What are the key properties of N-[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]-2-(2,3-dihydro-1,4-benzodioxin-5-ylsulfonylamino)acetamide?
N-[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]-2-(2,3-dihydro-1,4-benzodioxin-5-ylsulfonylamino)acetamide has a molecular weight of 422.46 g/mol, XLogP of -0.34, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]-2-(2,3-dihydro-1,4-benzodioxin-5-ylsulfonylamino)acetamide is sourced from PubChem (CID 164544263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).