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

C22H38N4O6S — CID 164544262

IUPACN-[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]-2-(2,3-dihydro-1,4-benzodioxin-5-ylsulfonylamino)acetamide;2-methylpropane;molecular hydrogen
SMILESCC(C)C.N#C[C@H](C[C@@H]1CCCNC1=O)NC(=O)CNS(=O)(=O)c1cccc2c1OCCO2.[H][H].[H][H].[H][H]
InChIInChI=1S/C18H22N4O6S.C4H10.3H2/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;1-4(2)3;;;/h1,4-5,12-13,21H,2-3,6-9,11H2,(H,20,24)(H,22,23);4H,1-3H3;3*1H/t12-,13-;;;;/m0..../s1
InChIKeyQPAWLKJJOXQSDJ-FDUIRRPTSA-N
MW486.64 g/mol
LogP2.06
Rot. Bonds7

About 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

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 (PubChem CID 164544262) has the molecular formula C22H38N4O6S and a molecular weight of 486.64 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;2-methylpropane;molecular hydrogen.

Molecular Properties

Compound NameN-[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]-2-(2,3-dihydro-1,4-benzodioxin-5-ylsulfonylamino)acetamide;2-methylpropane;molecular hydrogen
PubChem CID164544262
Molecular FormulaC22H38N4O6S
Molecular Weight486.64 g/mol
Exact Mass486.25
IUPAC NameN-[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]-2-(2,3-dihydro-1,4-benzodioxin-5-ylsulfonylamino)acetamide;2-methylpropane;molecular hydrogen
SMILESCC(C)C.N#C[C@H](C[C@@H]1CCCNC1=O)NC(=O)CNS(=O)(=O)c1cccc2c1OCCO2.[H][H].[H][H].[H][H]
InChIInChI=1S/C18H22N4O6S.C4H10.3H2/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;1-4(2)3;;;/h1,4-5,12-13,21H,2-3,6-9,11H2,(H,20,24)(H,22,23);4H,1-3H3;3*1H/t12-,13-;;;;/m0..../s1
InChIKeyQPAWLKJJOXQSDJ-FDUIRRPTSA-N
XLogP2.06
TPSA146.62 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.64
LogP ≤ 52.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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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
CID 164544263
N-[2-[[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]amino]-2-oxoethyl]-5-hydroxypentanamide;2-methylpropane;molecular hydrogen
CID 164544281
N-[(1S)-1-cyano-2-(2-oxopiperidin-3-yl)ethyl]-2-(cyclohexylmethylamino)acetamide;2-methylpropane
CID 164544295
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]-4-methoxy-1-benzofuran-2-carboxamide
CID 164544107
N-[1-cyano-2-(2-oxopyrrolidin-3-yl)ethyl]-2-formamidoacetamide
CID 167482163
7-chloro-N-[2-[[1-cyano-2-(2-oxopiperidin-3-yl)ethyl]amino]-2-oxoethyl]-1H-indole-2-carboxamide;methylcyclopropane
CID 167504271
(2S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]-2-(cyclohexylsulfonylamino)-4-methylpentanamide
CID 164544272
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
acetaldehyde;N-[1-cyano-2-(2-oxopyrrolidin-3-yl)ethyl]-2-(2-ethylcyclopentyl)propanamide;ethane
CID 162681991
N-(2-pyrrolidin-3-ylethyl)-2,3-dihydro-1,4-benzodioxine-5-sulfonamide;hydrochloride
CID 119977201

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;2-methylpropane;molecular hydrogen?
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;2-methylpropane;molecular hydrogen (CID 164544262) is 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.
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;2-methylpropane;molecular hydrogen?
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;2-methylpropane;molecular hydrogen is CC(C)C.N#C[C@H](C[C@@H]1CCCNC1=O)NC(=O)CNS(=O)(=O)c1cccc2c1OCCO2.[H][H].[H][H].[H][H].
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;2-methylpropane;molecular hydrogen?
The InChIKey is QPAWLKJJOXQSDJ-FDUIRRPTSA-N. The full InChI is InChI=1S/C18H22N4O6S.C4H10.3H2/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;1-4(2)3;;;/h1,4-5,12-13,21H,2-3,6-9,11H2,(H,20,24)(H,22,23);4H,1-3H3;3*1H/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;2-methylpropane;molecular hydrogen?
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 has a molecular weight of 486.64 g/mol, XLogP of 2.06, 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;2-methylpropane;molecular hydrogen is sourced from PubChem (CID 164544262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).