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

C26H33N5O3S — CID 25465158

IUPAC1-[1,3-dioxo-2-[(1S)-1-(1,3-thiazol-2-yl)ethyl]isoindol-4-yl]-N-(2-piperidin-1-ylethyl)piperidine-4-carboxamide
SMILESC[C@@H](c1nccs1)N1C(=O)c2cccc(N3CCC(C(=O)NCCN4CCCCC4)CC3)c2C1=O
InChIInChI=1S/C26H33N5O3S/c1-18(24-28-11-17-35-24)31-25(33)20-6-5-7-21(22(20)26(31)34)30-14-8-19(9-15-30)23(32)27-10-16-29-12-3-2-4-13-29/h5-7,11,17-19H,2-4,8-10,12-16H2,1H3,(H,27,32)/t18-/m0/s1
InChIKeyQNHHZCFQEUJTPU-SFHVURJKSA-N
MW495.65 g/mol
LogP3.32
Rot. Bonds7

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

1-[1,3-dioxo-2-[(1S)-1-(1,3-thiazol-2-yl)ethyl]isoindol-4-yl]-N-(2-piperidin-1-ylethyl)piperidine-4-carboxamide (PubChem CID 25465158) has the molecular formula C26H33N5O3S and a molecular weight of 495.65 g/mol. Its IUPAC name is 1-[1,3-dioxo-2-[(1S)-1-(1,3-thiazol-2-yl)ethyl]isoindol-4-yl]-N-(2-piperidin-1-ylethyl)piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[1,3-dioxo-2-[(1S)-1-(1,3-thiazol-2-yl)ethyl]isoindol-4-yl]-N-(2-piperidin-1-ylethyl)piperidine-4-carboxamide
PubChem CID25465158
Molecular FormulaC26H33N5O3S
Molecular Weight495.65 g/mol
Exact Mass495.23
IUPAC Name1-[1,3-dioxo-2-[(1S)-1-(1,3-thiazol-2-yl)ethyl]isoindol-4-yl]-N-(2-piperidin-1-ylethyl)piperidine-4-carboxamide
SMILESC[C@@H](c1nccs1)N1C(=O)c2cccc(N3CCC(C(=O)NCCN4CCCCC4)CC3)c2C1=O
InChIInChI=1S/C26H33N5O3S/c1-18(24-28-11-17-35-24)31-25(33)20-6-5-7-21(22(20)26(31)34)30-14-8-19(9-15-30)23(32)27-10-16-29-12-3-2-4-13-29/h5-7,11,17-19H,2-4,8-10,12-16H2,1H3,(H,27,32)/t18-/m0/s1
InChIKeyQNHHZCFQEUJTPU-SFHVURJKSA-N
XLogP3.32
TPSA85.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.65
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-benzyl-1-[1,3-dioxo-2-[1-(1,3-thiazol-2-yl)ethyl]isoindol-4-yl]piperidine-3-carboxamide
CID 45241845
4-[3-(azepane-1-carbonyl)piperidin-1-yl]-2-[1-(1,3-thiazol-2-yl)ethyl]isoindole-1,3-dione
CID 45210438
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-methylbut-2-enyl)piperazin-1-yl]-2-[1-(1,3-thiazol-2-yl)ethyl]isoindole-1,3-dione
CID 75193018
(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
4-[4-[(4-methylphenyl)methyl]piperazin-1-yl]-2-[(1S)-1-(1,3-thiazol-2-yl)ethyl]isoindole-1,3-dione
CID 42471256
4-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-2-[(1R)-1-(1,3-thiazol-2-yl)ethyl]isoindole-1,3-dione
CID 42171695
N-cyclohexyl-1-[1,3-dioxo-2-(1-thiophen-2-ylethyl)isoindol-4-yl]-N-methylpiperidine-4-carboxamide
CID 45210846
4-[4-(4-acetylpiperazine-1-carbonyl)piperidin-1-yl]-2-(1-thiophen-2-ylethyl)isoindole-1,3-dione
CID 45169785
N-(2-piperidin-1-ylethyl)-1-[8-(trifluoromethyl)quinolin-5-yl]piperidine-4-carboxamide
CID 129266606
1-[1,3-dioxo-2-[(1S)-1-thiophen-2-ylethyl]isoindol-4-yl]-N-(2-hydroxyethyl)-N-methylpiperidine-4-carboxamide
CID 125163864
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

Frequently Asked Questions

What is the IUPAC name of 1-[1,3-dioxo-2-[(1S)-1-(1,3-thiazol-2-yl)ethyl]isoindol-4-yl]-N-(2-piperidin-1-ylethyl)piperidine-4-carboxamide?
The IUPAC name of 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) is 1-[1,3-dioxo-2-[(1S)-1-(1,3-thiazol-2-yl)ethyl]isoindol-4-yl]-N-(2-piperidin-1-ylethyl)piperidine-4-carboxamide.
What is the SMILES notation for 1-[1,3-dioxo-2-[(1S)-1-(1,3-thiazol-2-yl)ethyl]isoindol-4-yl]-N-(2-piperidin-1-ylethyl)piperidine-4-carboxamide?
The canonical SMILES for 1-[1,3-dioxo-2-[(1S)-1-(1,3-thiazol-2-yl)ethyl]isoindol-4-yl]-N-(2-piperidin-1-ylethyl)piperidine-4-carboxamide is C[C@@H](c1nccs1)N1C(=O)c2cccc(N3CCC(C(=O)NCCN4CCCCC4)CC3)c2C1=O.
What is the InChIKey of 1-[1,3-dioxo-2-[(1S)-1-(1,3-thiazol-2-yl)ethyl]isoindol-4-yl]-N-(2-piperidin-1-ylethyl)piperidine-4-carboxamide?
The InChIKey is QNHHZCFQEUJTPU-SFHVURJKSA-N. The full InChI is InChI=1S/C26H33N5O3S/c1-18(24-28-11-17-35-24)31-25(33)20-6-5-7-21(22(20)26(31)34)30-14-8-19(9-15-30)23(32)27-10-16-29-12-3-2-4-13-29/h5-7,11,17-19H,2-4,8-10,12-16H2,1H3,(H,27,32)/t18-/m0/s1.
What are the key properties of 1-[1,3-dioxo-2-[(1S)-1-(1,3-thiazol-2-yl)ethyl]isoindol-4-yl]-N-(2-piperidin-1-ylethyl)piperidine-4-carboxamide?
1-[1,3-dioxo-2-[(1S)-1-(1,3-thiazol-2-yl)ethyl]isoindol-4-yl]-N-(2-piperidin-1-ylethyl)piperidine-4-carboxamide has a molecular weight of 495.65 g/mol, XLogP of 3.32, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1,3-dioxo-2-[(1S)-1-(1,3-thiazol-2-yl)ethyl]isoindol-4-yl]-N-(2-piperidin-1-ylethyl)piperidine-4-carboxamide is sourced from PubChem (CID 25465158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).