N-benzyl-1-[1,3-dioxo-2-[1-(1,3-thiazol-2-yl)ethyl]isoindol-4-yl]piperidine-3-carboxamide

C26H26N4O3S — CID 45241845

IUPACN-benzyl-1-[1,3-dioxo-2-[1-(1,3-thiazol-2-yl)ethyl]isoindol-4-yl]piperidine-3-carboxamide
SMILESCC(c1nccs1)N1C(=O)c2cccc(N3CCCC(C(=O)NCc4ccccc4)C3)c2C1=O
InChIInChI=1S/C26H26N4O3S/c1-17(24-27-12-14-34-24)30-25(32)20-10-5-11-21(22(20)26(30)33)29-13-6-9-19(16-29)23(31)28-15-18-7-3-2-4-8-18/h2-5,7-8,10-12,14,17,19H,6,9,13,15-16H2,1H3,(H,28,31)
InChIKeyYLHIWUBGHVEPKO-UHFFFAOYSA-N
MW474.59 g/mol
LogP4.03
Rot. Bonds6

About N-benzyl-1-[1,3-dioxo-2-[1-(1,3-thiazol-2-yl)ethyl]isoindol-4-yl]piperidine-3-carboxamide

N-benzyl-1-[1,3-dioxo-2-[1-(1,3-thiazol-2-yl)ethyl]isoindol-4-yl]piperidine-3-carboxamide (PubChem CID 45241845) has the molecular formula C26H26N4O3S and a molecular weight of 474.59 g/mol. Its IUPAC name is N-benzyl-1-[1,3-dioxo-2-[1-(1,3-thiazol-2-yl)ethyl]isoindol-4-yl]piperidine-3-carboxamide.

Molecular Properties

Compound NameN-benzyl-1-[1,3-dioxo-2-[1-(1,3-thiazol-2-yl)ethyl]isoindol-4-yl]piperidine-3-carboxamide
PubChem CID45241845
Molecular FormulaC26H26N4O3S
Molecular Weight474.59 g/mol
Exact Mass474.17
IUPAC NameN-benzyl-1-[1,3-dioxo-2-[1-(1,3-thiazol-2-yl)ethyl]isoindol-4-yl]piperidine-3-carboxamide
SMILESCC(c1nccs1)N1C(=O)c2cccc(N3CCCC(C(=O)NCc4ccccc4)C3)c2C1=O
InChIInChI=1S/C26H26N4O3S/c1-17(24-27-12-14-34-24)30-25(32)20-10-5-11-21(22(20)26(30)33)29-13-6-9-19(16-29)23(31)28-15-18-7-3-2-4-8-18/h2-5,7-8,10-12,14,17,19H,6,9,13,15-16H2,1H3,(H,28,31)
InChIKeyYLHIWUBGHVEPKO-UHFFFAOYSA-N
XLogP4.03
TPSA82.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.59
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[3-(azepane-1-carbonyl)piperidin-1-yl]-2-[1-(1,3-thiazol-2-yl)ethyl]isoindole-1,3-dione
CID 45210438
(3R)-N-cyclohexyl-1-[1,3-dioxo-2-[(1S)-1-(1,3-thiazol-2-yl)ethyl]isoindol-4-yl]-N-methylpiperidine-3-carboxamide
CID 42480164
1-[1,3-dioxo-2-[(1S)-1-(1,3-thiazol-2-yl)ethyl]isoindol-4-yl]-N-(2-piperidin-1-ylethyl)piperidine-4-carboxamide
CID 25465158
(3R)-N-(1,3-benzodioxol-5-ylmethyl)-1-[1,3-dioxo-2-[(1S)-1-thiophen-2-ylethyl]isoindol-4-yl]piperidine-3-carboxamide
CID 125169409
1-[1,3-dioxo-2-(1-thiophen-2-ylethyl)isoindol-4-yl]-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]piperidine-3-carboxamide
CID 45244172
(3S)-N-benzyl-1-[1,3-dioxo-2-[(1S)-1-thiophen-2-ylethyl]isoindol-4-yl]-N-methylpiperidine-3-carboxamide
CID 125173671
4-[4-(2-methylbut-2-enyl)piperazin-1-yl]-2-[1-(1,3-thiazol-2-yl)ethyl]isoindole-1,3-dione
CID 75193018
4-[4-[4-(4-methylphenyl)piperazine-1-carbonyl]piperidin-1-yl]-2-[(1S)-1-(1,3-thiazol-2-yl)ethyl]isoindole-1,3-dione
CID 98296819
4-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-2-[(1R)-1-(1,3-thiazol-2-yl)ethyl]isoindole-1,3-dione
CID 42171695
(3S)-1-[1,3-dioxo-2-(2-pyrazol-1-ylethyl)isoindol-4-yl]-N-[(4-methylphenyl)methyl]piperidine-3-carboxamide
CID 26355845
4-[3-[4-(2-ethoxyphenyl)piperazine-1-carbonyl]piperidin-1-yl]-2-(1-thiophen-2-ylethyl)isoindole-1,3-dione
CID 45252976
(3R)-N-(2-methylpropyl)-1-[2-[(4-methyl-1,3-thiazol-2-yl)methyl]-1,3-dioxoisoindol-4-yl]piperidine-3-carboxamide
CID 125159338

Frequently Asked Questions

What is the IUPAC name of N-benzyl-1-[1,3-dioxo-2-[1-(1,3-thiazol-2-yl)ethyl]isoindol-4-yl]piperidine-3-carboxamide?
The IUPAC name of N-benzyl-1-[1,3-dioxo-2-[1-(1,3-thiazol-2-yl)ethyl]isoindol-4-yl]piperidine-3-carboxamide (CID 45241845) is N-benzyl-1-[1,3-dioxo-2-[1-(1,3-thiazol-2-yl)ethyl]isoindol-4-yl]piperidine-3-carboxamide.
What is the SMILES notation for N-benzyl-1-[1,3-dioxo-2-[1-(1,3-thiazol-2-yl)ethyl]isoindol-4-yl]piperidine-3-carboxamide?
The canonical SMILES for N-benzyl-1-[1,3-dioxo-2-[1-(1,3-thiazol-2-yl)ethyl]isoindol-4-yl]piperidine-3-carboxamide is CC(c1nccs1)N1C(=O)c2cccc(N3CCCC(C(=O)NCc4ccccc4)C3)c2C1=O.
What is the InChIKey of N-benzyl-1-[1,3-dioxo-2-[1-(1,3-thiazol-2-yl)ethyl]isoindol-4-yl]piperidine-3-carboxamide?
The InChIKey is YLHIWUBGHVEPKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O3S/c1-17(24-27-12-14-34-24)30-25(32)20-10-5-11-21(22(20)26(30)33)29-13-6-9-19(16-29)23(31)28-15-18-7-3-2-4-8-18/h2-5,7-8,10-12,14,17,19H,6,9,13,15-16H2,1H3,(H,28,31).
What are the key properties of N-benzyl-1-[1,3-dioxo-2-[1-(1,3-thiazol-2-yl)ethyl]isoindol-4-yl]piperidine-3-carboxamide?
N-benzyl-1-[1,3-dioxo-2-[1-(1,3-thiazol-2-yl)ethyl]isoindol-4-yl]piperidine-3-carboxamide has a molecular weight of 474.59 g/mol, XLogP of 4.03, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-1-[1,3-dioxo-2-[1-(1,3-thiazol-2-yl)ethyl]isoindol-4-yl]piperidine-3-carboxamide is sourced from PubChem (CID 45241845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).