N-[2-[[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]amino]-2-oxoethyl]-4-methoxy-1-benzofuran-2-carboxamide

C20H22N4O5 — CID 164544107

IUPACN-[2-[[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]amino]-2-oxoethyl]-4-methoxy-1-benzofuran-2-carboxamide
SMILESCOc1cccc2oc(C(=O)NCC(=O)N[C@H](C#N)C[C@@H]3CCCNC3=O)cc12
InChIInChI=1S/C20H22N4O5/c1-28-15-5-2-6-16-14(15)9-17(29-16)20(27)23-11-18(25)24-13(10-21)8-12-4-3-7-22-19(12)26/h2,5-6,9,12-13H,3-4,7-8,11H2,1H3,(H,22,26)(H,23,27)(H,24,25)/t12-,13-/m0/s1
InChIKeyHAYUISOUOFHJBD-STQMWFEESA-N
MW398.42 g/mol
LogP1.10
Rot. Bonds7

About N-[2-[[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]amino]-2-oxoethyl]-4-methoxy-1-benzofuran-2-carboxamide

N-[2-[[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]amino]-2-oxoethyl]-4-methoxy-1-benzofuran-2-carboxamide (PubChem CID 164544107) has the molecular formula C20H22N4O5 and a molecular weight of 398.42 g/mol. Its IUPAC name is N-[2-[[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]amino]-2-oxoethyl]-4-methoxy-1-benzofuran-2-carboxamide.

Molecular Properties

Compound NameN-[2-[[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]amino]-2-oxoethyl]-4-methoxy-1-benzofuran-2-carboxamide
PubChem CID164544107
Molecular FormulaC20H22N4O5
Molecular Weight398.42 g/mol
Exact Mass398.16
IUPAC NameN-[2-[[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]amino]-2-oxoethyl]-4-methoxy-1-benzofuran-2-carboxamide
SMILESCOc1cccc2oc(C(=O)NCC(=O)N[C@H](C#N)C[C@@H]3CCCNC3=O)cc12
InChIInChI=1S/C20H22N4O5/c1-28-15-5-2-6-16-14(15)9-17(29-16)20(27)23-11-18(25)24-13(10-21)8-12-4-3-7-22-19(12)26/h2,5-6,9,12-13H,3-4,7-8,11H2,1H3,(H,22,26)(H,23,27)(H,24,25)/t12-,13-/m0/s1
InChIKeyHAYUISOUOFHJBD-STQMWFEESA-N
XLogP1.10
TPSA133.46 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.42
LogP ≤ 51.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(1S)-1-cyano-2-(2-oxopiperidin-3-yl)ethyl]-2-(cyclohexylmethylamino)acetamide;2-methylpropane
CID 164544295
[(3S)-3-[[2-[(4-methoxy-1H-indole-2-carbonyl)amino]acetyl]amino]-2-oxo-4-[(3S)-2-oxopiperidin-3-yl]butyl] benzoate
CID 164544451
7-chloro-N-[2-[[1-cyano-2-(2-oxopiperidin-3-yl)ethyl]amino]-2-oxoethyl]-1H-indole-2-carboxamide;methylcyclopropane
CID 167504271
ethane;4-methoxy-N-[2-oxo-2-[[(2S)-3-oxo-1-[(3S)-2-oxopiperidin-3-yl]pentan-2-yl]amino]ethyl]-1H-indole-2-carboxamide;2-methylpropane
CID 164544338
N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]amino]-4,4-dimethyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide;N-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]amino]-4,4-dimethyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide
CID 167691438
N-[1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]-2-(4-methoxy-1H-indole-2-carbonyl)-2-azaspiro[4.5]decane-3-carboxamide
CID 166744848
N-[(2S)-1-[[(1R)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-4-methoxy-1H-indene-2-carboxamide;N-[(2R)-1-[[(1R)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-4-methoxy-1H-indene-2-carboxamide;N-[(2R)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-4-methoxy-1H-indene-2-carboxamide
CID 167604382
N-[1-[[1-cyano-2-(2-oxopiperidin-3-yl)ethyl]amino]-3-(2,2-difluoro-1-methylcyclopropyl)-1-oxopropan-2-yl]-4-methoxy-1H-indole-2-carboxamide
CID 163688655
N-[2-[[(2S)-4-[(4-fluorophenyl)methylamino]-3,4-dioxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]amino]-2-oxoethyl]-1-benzofuran-2-carboxamide
CID 166684900
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
[(3S)-3-[[2-[(4-methoxy-1H-indole-2-carbonyl)amino]acetyl]amino]-2-oxo-4-[(3S)-2-oxopiperidin-3-yl]butyl] (2E)-2-ethenylpenta-2,4-dienoate;2-methylpropane
CID 164544327
[3-[[2-[(4-methoxy-1H-indole-2-carbonyl)amino]acetyl]amino]-2-oxo-4-(2-oxopiperidin-3-yl)butyl] 3,3,3-trifluoro-2,2-dimethylpropanoate
CID 167142569

Frequently Asked Questions

What is the IUPAC name of N-[2-[[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]amino]-2-oxoethyl]-4-methoxy-1-benzofuran-2-carboxamide?
The IUPAC name of N-[2-[[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]amino]-2-oxoethyl]-4-methoxy-1-benzofuran-2-carboxamide (CID 164544107) is N-[2-[[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]amino]-2-oxoethyl]-4-methoxy-1-benzofuran-2-carboxamide.
What is the SMILES notation for N-[2-[[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]amino]-2-oxoethyl]-4-methoxy-1-benzofuran-2-carboxamide?
The canonical SMILES for N-[2-[[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]amino]-2-oxoethyl]-4-methoxy-1-benzofuran-2-carboxamide is COc1cccc2oc(C(=O)NCC(=O)N[C@H](C#N)C[C@@H]3CCCNC3=O)cc12.
What is the InChIKey of N-[2-[[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]amino]-2-oxoethyl]-4-methoxy-1-benzofuran-2-carboxamide?
The InChIKey is HAYUISOUOFHJBD-STQMWFEESA-N. The full InChI is InChI=1S/C20H22N4O5/c1-28-15-5-2-6-16-14(15)9-17(29-16)20(27)23-11-18(25)24-13(10-21)8-12-4-3-7-22-19(12)26/h2,5-6,9,12-13H,3-4,7-8,11H2,1H3,(H,22,26)(H,23,27)(H,24,25)/t12-,13-/m0/s1.
What are the key properties of N-[2-[[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]amino]-2-oxoethyl]-4-methoxy-1-benzofuran-2-carboxamide?
N-[2-[[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]amino]-2-oxoethyl]-4-methoxy-1-benzofuran-2-carboxamide has a molecular weight of 398.42 g/mol, XLogP of 1.10, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]amino]-2-oxoethyl]-4-methoxy-1-benzofuran-2-carboxamide is sourced from PubChem (CID 164544107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).