(2S)-1-[2-[2-(1,3-benzodioxol-5-ylcarbamoyl)anilino]-2-oxoethyl]piperidine-2-carboxamide

C22H24N4O5 — CID 40813358

IUPAC(2S)-1-[2-[2-(1,3-benzodioxol-5-ylcarbamoyl)anilino]-2-oxoethyl]piperidine-2-carboxamide
SMILESNC(=O)[C@@H]1CCCCN1CC(=O)Nc1ccccc1C(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C22H24N4O5/c23-21(28)17-7-3-4-10-26(17)12-20(27)25-16-6-2-1-5-15(16)22(29)24-14-8-9-18-19(11-14)31-13-30-18/h1-2,5-6,8-9,11,17H,3-4,7,10,12-13H2,(H2,23,28)(H,24,29)(H,25,27)/t17-/m0/s1
InChIKeyJFEHGBPGBIVZQO-KRWDZBQOSA-N
MW424.46 g/mol
LogP1.95
Rot. Bonds6

About (2S)-1-[2-[2-(1,3-benzodioxol-5-ylcarbamoyl)anilino]-2-oxoethyl]piperidine-2-carboxamide

(2S)-1-[2-[2-(1,3-benzodioxol-5-ylcarbamoyl)anilino]-2-oxoethyl]piperidine-2-carboxamide (PubChem CID 40813358) has the molecular formula C22H24N4O5 and a molecular weight of 424.46 g/mol. Its IUPAC name is (2S)-1-[2-[2-(1,3-benzodioxol-5-ylcarbamoyl)anilino]-2-oxoethyl]piperidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[2-[2-(1,3-benzodioxol-5-ylcarbamoyl)anilino]-2-oxoethyl]piperidine-2-carboxamide
PubChem CID40813358
Molecular FormulaC22H24N4O5
Molecular Weight424.46 g/mol
Exact Mass424.17
IUPAC Name(2S)-1-[2-[2-(1,3-benzodioxol-5-ylcarbamoyl)anilino]-2-oxoethyl]piperidine-2-carboxamide
SMILESNC(=O)[C@@H]1CCCCN1CC(=O)Nc1ccccc1C(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C22H24N4O5/c23-21(28)17-7-3-4-10-26(17)12-20(27)25-16-6-2-1-5-15(16)22(29)24-14-8-9-18-19(11-14)31-13-30-18/h1-2,5-6,8-9,11,17H,3-4,7,10,12-13H2,(H2,23,28)(H,24,29)(H,25,27)/t17-/m0/s1
InChIKeyJFEHGBPGBIVZQO-KRWDZBQOSA-N
XLogP1.95
TPSA122.99 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.46
LogP ≤ 51.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

(3S)-2-[2-[2-(1,3-benzodioxol-5-ylcarbamoyl)anilino]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 40794446
N-(1,3-benzodioxol-5-yl)-2-[(2-pyrrolidin-1-ylacetyl)amino]benzamide
CID 17435797
N-(4-fluorophenyl)-2-[[2-[2-(N'-hydroxycarbamimidoyl)piperidin-1-yl]acetyl]amino]benzamide
CID 126808335
1-acetyl-N-[2-(1,3-benzodioxol-5-ylcarbamoyl)phenyl]piperidine-4-carboxamide
CID 8850769
2-[2-(1-aminoethyl)piperidin-1-yl]-N-(1,3-benzodioxol-5-yl)acetamide;hydrochloride
CID 119911565
N-(1,3-benzodioxol-5-yl)-2-(2-phenylpyrrolidin-1-yl)acetamide
CID 17440176
N-(1,3-benzodioxol-5-yl)-2-[[2-(2-bicyclo[2.2.1]heptanyl)acetyl]amino]benzamide
CID 4792947
N-(1,3-benzodioxol-5-yl)-2-[[2-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)acetyl]amino]benzamide
CID 167889900
(2S)-1-[2-(3,4-dimethylanilino)-2-oxoethyl]piperidine-2-carboxamide
CID 41096237
N-(1,3-benzodioxol-5-yl)-2-[(2,2-diphenylacetyl)amino]benzamide
CID 2559897
2-[[2-(benzhydrylamino)acetyl]amino]-N-(1,3-benzodioxol-5-yl)benzamide
CID 2516875
(2R)-1-[2-(3-methylanilino)-2-oxoethyl]piperidine-2-carboxamide
CID 40987938

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-[2-(1,3-benzodioxol-5-ylcarbamoyl)anilino]-2-oxoethyl]piperidine-2-carboxamide?
The IUPAC name of (2S)-1-[2-[2-(1,3-benzodioxol-5-ylcarbamoyl)anilino]-2-oxoethyl]piperidine-2-carboxamide (CID 40813358) is (2S)-1-[2-[2-(1,3-benzodioxol-5-ylcarbamoyl)anilino]-2-oxoethyl]piperidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[2-[2-(1,3-benzodioxol-5-ylcarbamoyl)anilino]-2-oxoethyl]piperidine-2-carboxamide?
The canonical SMILES for (2S)-1-[2-[2-(1,3-benzodioxol-5-ylcarbamoyl)anilino]-2-oxoethyl]piperidine-2-carboxamide is NC(=O)[C@@H]1CCCCN1CC(=O)Nc1ccccc1C(=O)Nc1ccc2c(c1)OCO2.
What is the InChIKey of (2S)-1-[2-[2-(1,3-benzodioxol-5-ylcarbamoyl)anilino]-2-oxoethyl]piperidine-2-carboxamide?
The InChIKey is JFEHGBPGBIVZQO-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H24N4O5/c23-21(28)17-7-3-4-10-26(17)12-20(27)25-16-6-2-1-5-15(16)22(29)24-14-8-9-18-19(11-14)31-13-30-18/h1-2,5-6,8-9,11,17H,3-4,7,10,12-13H2,(H2,23,28)(H,24,29)(H,25,27)/t17-/m0/s1.
What are the key properties of (2S)-1-[2-[2-(1,3-benzodioxol-5-ylcarbamoyl)anilino]-2-oxoethyl]piperidine-2-carboxamide?
(2S)-1-[2-[2-(1,3-benzodioxol-5-ylcarbamoyl)anilino]-2-oxoethyl]piperidine-2-carboxamide has a molecular weight of 424.46 g/mol, XLogP of 1.95, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[2-[2-(1,3-benzodioxol-5-ylcarbamoyl)anilino]-2-oxoethyl]piperidine-2-carboxamide is sourced from PubChem (CID 40813358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).