4-[(3S)-3-[(3R)-3-methylpiperidine-1-carbonyl]piperidin-1-yl]-2-(1,3-thiazol-2-ylmethyl)isoindole-1,3-dione

C24H28N4O3S — CID 26353798

IUPAC4-[(3S)-3-[(3R)-3-methylpiperidine-1-carbonyl]piperidin-1-yl]-2-(1,3-thiazol-2-ylmethyl)isoindole-1,3-dione
SMILESC[C@@H]1CCCN(C(=O)[C@H]2CCCN(c3cccc4c3C(=O)N(Cc3nccs3)C4=O)C2)C1
InChIInChI=1S/C24H28N4O3S/c1-16-5-3-11-27(13-16)22(29)17-6-4-10-26(14-17)19-8-2-7-18-21(19)24(31)28(23(18)30)15-20-25-9-12-32-20/h2,7-9,12,16-17H,3-6,10-11,13-15H2,1H3/t16-,17+/m1/s1
InChIKeyAPEOFGFBPIIFNX-SJORKVTESA-N
MW452.58 g/mol
LogP3.41
Rot. Bonds4

About 4-[(3S)-3-[(3R)-3-methylpiperidine-1-carbonyl]piperidin-1-yl]-2-(1,3-thiazol-2-ylmethyl)isoindole-1,3-dione

4-[(3S)-3-[(3R)-3-methylpiperidine-1-carbonyl]piperidin-1-yl]-2-(1,3-thiazol-2-ylmethyl)isoindole-1,3-dione (PubChem CID 26353798) has the molecular formula C24H28N4O3S and a molecular weight of 452.58 g/mol. Its IUPAC name is 4-[(3S)-3-[(3R)-3-methylpiperidine-1-carbonyl]piperidin-1-yl]-2-(1,3-thiazol-2-ylmethyl)isoindole-1,3-dione.

Molecular Properties

Compound Name4-[(3S)-3-[(3R)-3-methylpiperidine-1-carbonyl]piperidin-1-yl]-2-(1,3-thiazol-2-ylmethyl)isoindole-1,3-dione
PubChem CID26353798
Molecular FormulaC24H28N4O3S
Molecular Weight452.58 g/mol
Exact Mass452.19
IUPAC Name4-[(3S)-3-[(3R)-3-methylpiperidine-1-carbonyl]piperidin-1-yl]-2-(1,3-thiazol-2-ylmethyl)isoindole-1,3-dione
SMILESC[C@@H]1CCCN(C(=O)[C@H]2CCCN(c3cccc4c3C(=O)N(Cc3nccs3)C4=O)C2)C1
InChIInChI=1S/C24H28N4O3S/c1-16-5-3-11-27(13-16)22(29)17-6-4-10-26(14-17)19-8-2-7-18-21(19)24(31)28(23(18)30)15-20-25-9-12-32-20/h2,7-9,12,16-17H,3-6,10-11,13-15H2,1H3/t16-,17+/m1/s1
InChIKeyAPEOFGFBPIIFNX-SJORKVTESA-N
XLogP3.41
TPSA73.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.58
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[3-(3-methylpiperidine-1-carbonyl)piperidin-1-yl]-2-(1,3-thiazol-2-ylmethyl)isoindole-1,3-dione
CID 45213895
4-[3-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]piperidin-1-yl]-2-(1,3-thiazol-2-ylmethyl)isoindole-1,3-dione
CID 45171553
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-(1,3-thiazol-2-ylmethyl)isoindol-4-yl]-N-methyl-N-(1-thiophen-2-ylethyl)piperidine-3-carboxamide
CID 45199213
2-[2-(3-methoxyphenyl)ethyl]-4-[(3S)-3-[(3S)-3-methylpiperidine-1-carbonyl]piperidin-1-yl]isoindole-1,3-dione
CID 51905608
4-[3-(azepane-1-carbonyl)piperidin-1-yl]-2-[1-(1,3-thiazol-2-yl)ethyl]isoindole-1,3-dione
CID 45210438
4-[(3S)-3-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]piperidin-1-yl]-2-[(4-phenyl-1,3-thiazol-2-yl)methyl]isoindole-1,3-dione
CID 98333302
2-(1,3-benzothiazol-2-ylmethyl)-4-[3-(thiomorpholine-4-carbonyl)piperidin-1-yl]isoindole-1,3-dione
CID 45187792
ethyl (3S)-1-[(3R)-1-[2-[(2-chlorophenyl)methyl]-1,3-dioxoisoindol-4-yl]piperidine-3-carbonyl]piperidine-3-carboxylate
CID 125157127
4-[3-(2-methylpiperidine-1-carbonyl)piperidin-1-yl]-2-[(4-phenyl-1,3-thiazol-2-yl)methyl]isoindole-1,3-dione
CID 45198682
(3R)-N,N-diethyl-1-[(3R)-1-[2-[(3-fluorophenyl)methyl]-1,3-dioxoisoindol-4-yl]piperidine-3-carbonyl]piperidine-3-carboxamide
CID 125162280
2-(1,3-benzothiazol-2-ylmethyl)-4-[3-(2-methylpiperidine-1-carbonyl)piperidin-1-yl]isoindole-1,3-dione
CID 45179387

Frequently Asked Questions

What is the IUPAC name of 4-[(3S)-3-[(3R)-3-methylpiperidine-1-carbonyl]piperidin-1-yl]-2-(1,3-thiazol-2-ylmethyl)isoindole-1,3-dione?
The IUPAC name of 4-[(3S)-3-[(3R)-3-methylpiperidine-1-carbonyl]piperidin-1-yl]-2-(1,3-thiazol-2-ylmethyl)isoindole-1,3-dione (CID 26353798) is 4-[(3S)-3-[(3R)-3-methylpiperidine-1-carbonyl]piperidin-1-yl]-2-(1,3-thiazol-2-ylmethyl)isoindole-1,3-dione.
What is the SMILES notation for 4-[(3S)-3-[(3R)-3-methylpiperidine-1-carbonyl]piperidin-1-yl]-2-(1,3-thiazol-2-ylmethyl)isoindole-1,3-dione?
The canonical SMILES for 4-[(3S)-3-[(3R)-3-methylpiperidine-1-carbonyl]piperidin-1-yl]-2-(1,3-thiazol-2-ylmethyl)isoindole-1,3-dione is C[C@@H]1CCCN(C(=O)[C@H]2CCCN(c3cccc4c3C(=O)N(Cc3nccs3)C4=O)C2)C1.
What is the InChIKey of 4-[(3S)-3-[(3R)-3-methylpiperidine-1-carbonyl]piperidin-1-yl]-2-(1,3-thiazol-2-ylmethyl)isoindole-1,3-dione?
The InChIKey is APEOFGFBPIIFNX-SJORKVTESA-N. The full InChI is InChI=1S/C24H28N4O3S/c1-16-5-3-11-27(13-16)22(29)17-6-4-10-26(14-17)19-8-2-7-18-21(19)24(31)28(23(18)30)15-20-25-9-12-32-20/h2,7-9,12,16-17H,3-6,10-11,13-15H2,1H3/t16-,17+/m1/s1.
What are the key properties of 4-[(3S)-3-[(3R)-3-methylpiperidine-1-carbonyl]piperidin-1-yl]-2-(1,3-thiazol-2-ylmethyl)isoindole-1,3-dione?
4-[(3S)-3-[(3R)-3-methylpiperidine-1-carbonyl]piperidin-1-yl]-2-(1,3-thiazol-2-ylmethyl)isoindole-1,3-dione has a molecular weight of 452.58 g/mol, XLogP of 3.41, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S)-3-[(3R)-3-methylpiperidine-1-carbonyl]piperidin-1-yl]-2-(1,3-thiazol-2-ylmethyl)isoindole-1,3-dione is sourced from PubChem (CID 26353798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).