N-[(2S,3R)-6-oxo-2-piperidin-4-ylpiperidin-3-yl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide

C19H25N3O4 — CID 154843249

IUPACN-[(2S,3R)-6-oxo-2-piperidin-4-ylpiperidin-3-yl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide
SMILESO=C1CC[C@@H](NC(=O)c2cccc3c2OCCO3)[C@H](C2CCNCC2)N1
InChIInChI=1S/C19H25N3O4/c23-16-5-4-14(17(22-16)12-6-8-20-9-7-12)21-19(24)13-2-1-3-15-18(13)26-11-10-25-15/h1-3,12,14,17,20H,4-11H2,(H,21,24)(H,22,23)/t14-,17+/m1/s1
InChIKeySMHOSVMEJCHPPG-PBHICJAKSA-N
MW359.43 g/mol
LogP0.83
Rot. Bonds3

About N-[(2S,3R)-6-oxo-2-piperidin-4-ylpiperidin-3-yl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide

N-[(2S,3R)-6-oxo-2-piperidin-4-ylpiperidin-3-yl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide (PubChem CID 154843249) has the molecular formula C19H25N3O4 and a molecular weight of 359.43 g/mol. Its IUPAC name is N-[(2S,3R)-6-oxo-2-piperidin-4-ylpiperidin-3-yl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide.

Molecular Properties

Compound NameN-[(2S,3R)-6-oxo-2-piperidin-4-ylpiperidin-3-yl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide
PubChem CID154843249
Molecular FormulaC19H25N3O4
Molecular Weight359.43 g/mol
Exact Mass359.18
IUPAC NameN-[(2S,3R)-6-oxo-2-piperidin-4-ylpiperidin-3-yl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide
SMILESO=C1CC[C@@H](NC(=O)c2cccc3c2OCCO3)[C@H](C2CCNCC2)N1
InChIInChI=1S/C19H25N3O4/c23-16-5-4-14(17(22-16)12-6-8-20-9-7-12)21-19(24)13-2-1-3-15-18(13)26-11-10-25-15/h1-3,12,14,17,20H,4-11H2,(H,21,24)(H,22,23)/t14-,17+/m1/s1
InChIKeySMHOSVMEJCHPPG-PBHICJAKSA-N
XLogP0.83
TPSA88.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.43
LogP ≤ 50.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2,3-dihydro-1,4-benzodioxin-5-yl(piperidin-4-yl)methanone
CID 90477242
N-(2-piperidin-4-ylethyl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide
CID 60902424
N-[2-(aminomethyl)cyclopentyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide
CID 62955505
N-(pyrrolidin-3-ylmethyl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide
CID 71645408
N-(2,3-dihydro-1,4-benzodioxin-5-yl)piperidine-4-carboxamide;hydrochloride
CID 119298931
N-(2-bromo-2-cyclopropylethyl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide
CID 113275942
1-(2,3-dihydro-1,4-benzodioxine-5-carbonyl)-1,4-diazepan-5-one
CID 62046592
N-[(3R)-1-oxaspiro[4.5]decan-3-yl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide
CID 124751545
N-(methylideneamino)-2,3-dihydro-1,4-benzodioxine-5-carboxamide
CID 163477302
N-[2-(cyclopropylamino)ethyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide
CID 55100680
N-(3-amino-2,2-dimethylcyclobutyl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide
CID 114632329
N-[4-(6-oxopyridazin-1-yl)cyclohexyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide
CID 126934255

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R)-6-oxo-2-piperidin-4-ylpiperidin-3-yl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide?
The IUPAC name of N-[(2S,3R)-6-oxo-2-piperidin-4-ylpiperidin-3-yl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide (CID 154843249) is N-[(2S,3R)-6-oxo-2-piperidin-4-ylpiperidin-3-yl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide.
What is the SMILES notation for N-[(2S,3R)-6-oxo-2-piperidin-4-ylpiperidin-3-yl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide?
The canonical SMILES for N-[(2S,3R)-6-oxo-2-piperidin-4-ylpiperidin-3-yl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide is O=C1CC[C@@H](NC(=O)c2cccc3c2OCCO3)[C@H](C2CCNCC2)N1.
What is the InChIKey of N-[(2S,3R)-6-oxo-2-piperidin-4-ylpiperidin-3-yl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide?
The InChIKey is SMHOSVMEJCHPPG-PBHICJAKSA-N. The full InChI is InChI=1S/C19H25N3O4/c23-16-5-4-14(17(22-16)12-6-8-20-9-7-12)21-19(24)13-2-1-3-15-18(13)26-11-10-25-15/h1-3,12,14,17,20H,4-11H2,(H,21,24)(H,22,23)/t14-,17+/m1/s1.
What are the key properties of N-[(2S,3R)-6-oxo-2-piperidin-4-ylpiperidin-3-yl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide?
N-[(2S,3R)-6-oxo-2-piperidin-4-ylpiperidin-3-yl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide has a molecular weight of 359.43 g/mol, XLogP of 0.83, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3R)-6-oxo-2-piperidin-4-ylpiperidin-3-yl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide is sourced from PubChem (CID 154843249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).