N-benzyl-1-[1,3-dioxo-2-(thiophen-2-ylmethyl)isoindol-4-yl]-N-ethylpiperidine-3-carboxamide

C28H29N3O3S — CID 118754313

IUPACN-benzyl-1-[1,3-dioxo-2-(thiophen-2-ylmethyl)isoindol-4-yl]-N-ethylpiperidine-3-carboxamide
SMILESCCN(Cc1ccccc1)C(=O)C1CCCN(c2cccc3c2C(=O)N(Cc2cccs2)C3=O)C1
InChIInChI=1S/C28H29N3O3S/c1-2-29(17-20-9-4-3-5-10-20)26(32)21-11-7-15-30(18-21)24-14-6-13-23-25(24)28(34)31(27(23)33)19-22-12-8-16-35-22/h3-6,8-10,12-14,16,21H,2,7,11,15,17-19H2,1H3
InChIKeyFJQPEVQDWJYTOJ-UHFFFAOYSA-N
MW487.63 g/mol
LogP4.81
Rot. Bonds7

About N-benzyl-1-[1,3-dioxo-2-(thiophen-2-ylmethyl)isoindol-4-yl]-N-ethylpiperidine-3-carboxamide

N-benzyl-1-[1,3-dioxo-2-(thiophen-2-ylmethyl)isoindol-4-yl]-N-ethylpiperidine-3-carboxamide (PubChem CID 118754313) has the molecular formula C28H29N3O3S and a molecular weight of 487.63 g/mol. Its IUPAC name is N-benzyl-1-[1,3-dioxo-2-(thiophen-2-ylmethyl)isoindol-4-yl]-N-ethylpiperidine-3-carboxamide.

Molecular Properties

Compound NameN-benzyl-1-[1,3-dioxo-2-(thiophen-2-ylmethyl)isoindol-4-yl]-N-ethylpiperidine-3-carboxamide
PubChem CID118754313
Molecular FormulaC28H29N3O3S
Molecular Weight487.63 g/mol
Exact Mass487.19
IUPAC NameN-benzyl-1-[1,3-dioxo-2-(thiophen-2-ylmethyl)isoindol-4-yl]-N-ethylpiperidine-3-carboxamide
SMILESCCN(Cc1ccccc1)C(=O)C1CCCN(c2cccc3c2C(=O)N(Cc2cccs2)C3=O)C1
InChIInChI=1S/C28H29N3O3S/c1-2-29(17-20-9-4-3-5-10-20)26(32)21-11-7-15-30(18-21)24-14-6-13-23-25(24)28(34)31(27(23)33)19-22-12-8-16-35-22/h3-6,8-10,12-14,16,21H,2,7,11,15,17-19H2,1H3
InChIKeyFJQPEVQDWJYTOJ-UHFFFAOYSA-N
XLogP4.81
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.63
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

N-benzyl-N-ethyl-1-[2-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-1,3-dioxoisoindol-4-yl]piperidine-3-carboxamide
CID 45247822
N-(cyclopropylmethyl)-1-[1,3-dioxo-2-(thiophen-2-ylmethyl)isoindol-4-yl]-N-propylpiperidine-3-carboxamide
CID 118755329
N-benzyl-1-[2-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-1,3-dioxoisoindol-4-yl]-N-(2-phenylethyl)piperidine-3-carboxamide
CID 45241436
(3R)-N,N-diethyl-1-[(3R)-1-[2-[(3-fluorophenyl)methyl]-1,3-dioxoisoindol-4-yl]piperidine-3-carbonyl]piperidine-3-carboxamide
CID 125162280
(3S)-N-benzyl-1-[2-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1,3-dioxoisoindol-4-yl]-N-(2-hydroxyethyl)piperidine-3-carboxamide
CID 125154903
(3S)-N-benzyl-1-[1,3-dioxo-2-[(1S)-1-thiophen-2-ylethyl]isoindol-4-yl]-N-methylpiperidine-3-carboxamide
CID 125173671
4-[4-(3-hydroxypiperidine-1-carbonyl)piperidin-1-yl]-2-(thiophen-2-ylmethyl)isoindole-1,3-dione
CID 45221135
(3R)-N-benzyl-1-[2-(3-methoxypropyl)-1,3-dioxoisoindol-4-yl]-N-methylpiperidine-3-carboxamide
CID 42480022
1-[1,3-dioxo-2-(1,3-thiazol-2-ylmethyl)isoindol-4-yl]-N-methyl-N-(1-thiophen-2-ylethyl)piperidine-3-carboxamide
CID 45199213
N-cyclohexyl-1-[1,3-dioxo-2-(1,3-thiazol-2-ylmethyl)isoindol-4-yl]-N-methylpiperidine-3-carboxamide
CID 45169369
1-[1,3-dioxo-2-(thiophen-2-ylmethyl)isoindol-4-yl]-N-methyl-N-(2-pyrazol-1-ylethyl)piperidine-4-carboxamide
CID 42277312
(3S)-1-[1-[1,3-dioxo-2-[[3-(trifluoromethyl)phenyl]methyl]isoindol-4-yl]piperidine-4-carbonyl]-N,N-diethylpiperidine-3-carboxamide
CID 98222807

Frequently Asked Questions

What is the IUPAC name of N-benzyl-1-[1,3-dioxo-2-(thiophen-2-ylmethyl)isoindol-4-yl]-N-ethylpiperidine-3-carboxamide?
The IUPAC name of N-benzyl-1-[1,3-dioxo-2-(thiophen-2-ylmethyl)isoindol-4-yl]-N-ethylpiperidine-3-carboxamide (CID 118754313) is N-benzyl-1-[1,3-dioxo-2-(thiophen-2-ylmethyl)isoindol-4-yl]-N-ethylpiperidine-3-carboxamide.
What is the SMILES notation for N-benzyl-1-[1,3-dioxo-2-(thiophen-2-ylmethyl)isoindol-4-yl]-N-ethylpiperidine-3-carboxamide?
The canonical SMILES for N-benzyl-1-[1,3-dioxo-2-(thiophen-2-ylmethyl)isoindol-4-yl]-N-ethylpiperidine-3-carboxamide is CCN(Cc1ccccc1)C(=O)C1CCCN(c2cccc3c2C(=O)N(Cc2cccs2)C3=O)C1.
What is the InChIKey of N-benzyl-1-[1,3-dioxo-2-(thiophen-2-ylmethyl)isoindol-4-yl]-N-ethylpiperidine-3-carboxamide?
The InChIKey is FJQPEVQDWJYTOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N3O3S/c1-2-29(17-20-9-4-3-5-10-20)26(32)21-11-7-15-30(18-21)24-14-6-13-23-25(24)28(34)31(27(23)33)19-22-12-8-16-35-22/h3-6,8-10,12-14,16,21H,2,7,11,15,17-19H2,1H3.
What are the key properties of N-benzyl-1-[1,3-dioxo-2-(thiophen-2-ylmethyl)isoindol-4-yl]-N-ethylpiperidine-3-carboxamide?
N-benzyl-1-[1,3-dioxo-2-(thiophen-2-ylmethyl)isoindol-4-yl]-N-ethylpiperidine-3-carboxamide has a molecular weight of 487.63 g/mol, XLogP of 4.81, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-1-[1,3-dioxo-2-(thiophen-2-ylmethyl)isoindol-4-yl]-N-ethylpiperidine-3-carboxamide is sourced from PubChem (CID 118754313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).