4-[4-(3-hydroxypiperidine-1-carbonyl)piperidin-1-yl]-2-(thiophen-2-ylmethyl)isoindole-1,3-dione

C24H27N3O4S — CID 45221135

IUPAC4-[4-(3-hydroxypiperidine-1-carbonyl)piperidin-1-yl]-2-(thiophen-2-ylmethyl)isoindole-1,3-dione
SMILESO=C(C1CCN(c2cccc3c2C(=O)N(Cc2cccs2)C3=O)CC1)N1CCCC(O)C1
InChIInChI=1S/C24H27N3O4S/c28-17-4-2-10-26(14-17)22(29)16-8-11-25(12-9-16)20-7-1-6-19-21(20)24(31)27(23(19)30)15-18-5-3-13-32-18/h1,3,5-7,13,16-17,28H,2,4,8-12,14-15H2
InChIKeyCTKWFXIMMQUPPI-UHFFFAOYSA-N
MW453.56 g/mol
LogP2.74
Rot. Bonds4

About 4-[4-(3-hydroxypiperidine-1-carbonyl)piperidin-1-yl]-2-(thiophen-2-ylmethyl)isoindole-1,3-dione

4-[4-(3-hydroxypiperidine-1-carbonyl)piperidin-1-yl]-2-(thiophen-2-ylmethyl)isoindole-1,3-dione (PubChem CID 45221135) has the molecular formula C24H27N3O4S and a molecular weight of 453.56 g/mol. Its IUPAC name is 4-[4-(3-hydroxypiperidine-1-carbonyl)piperidin-1-yl]-2-(thiophen-2-ylmethyl)isoindole-1,3-dione.

Molecular Properties

Compound Name4-[4-(3-hydroxypiperidine-1-carbonyl)piperidin-1-yl]-2-(thiophen-2-ylmethyl)isoindole-1,3-dione
PubChem CID45221135
Molecular FormulaC24H27N3O4S
Molecular Weight453.56 g/mol
Exact Mass453.17
IUPAC Name4-[4-(3-hydroxypiperidine-1-carbonyl)piperidin-1-yl]-2-(thiophen-2-ylmethyl)isoindole-1,3-dione
SMILESO=C(C1CCN(c2cccc3c2C(=O)N(Cc2cccs2)C3=O)CC1)N1CCCC(O)C1
InChIInChI=1S/C24H27N3O4S/c28-17-4-2-10-26(14-17)22(29)16-8-11-25(12-9-16)20-7-1-6-19-21(20)24(31)27(23(19)30)15-18-5-3-13-32-18/h1,3,5-7,13,16-17,28H,2,4,8-12,14-15H2
InChIKeyCTKWFXIMMQUPPI-UHFFFAOYSA-N
XLogP2.74
TPSA81.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.56
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-[4-(3-hydroxypiperidine-1-carbonyl)piperidin-1-yl]-2-(thiophen-2-ylmethyl)isoindole-1,3-dione with MolForge

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Related Compounds

2-[(3-fluorophenyl)methyl]-4-[4-[(3R)-3-(hydroxymethyl)piperidine-1-carbonyl]piperidin-1-yl]isoindole-1,3-dione
CID 42166810
(3S)-1-[1-[2-[(3-fluorophenyl)methyl]-1,3-dioxoisoindol-4-yl]piperidine-4-carbonyl]piperidine-3-carboxamide
CID 42211552
N-(cyclopropylmethyl)-1-[1,3-dioxo-2-(thiophen-2-ylmethyl)isoindol-4-yl]-N-propylpiperidine-3-carboxamide
CID 118755329
N-benzyl-1-[1,3-dioxo-2-(thiophen-2-ylmethyl)isoindol-4-yl]-N-ethylpiperidine-3-carboxamide
CID 118754313
2-[(4-methoxyphenyl)methyl]-4-[4-(piperidine-1-carbonyl)piperidin-1-yl]isoindole-1,3-dione
CID 42167610
1-[1,3-dioxo-2-(thiophen-2-ylmethyl)isoindol-4-yl]-N-methyl-N-(2-pyrazol-1-ylethyl)piperidine-4-carboxamide
CID 42277312
4-[(3S)-3-[(3R)-3-methylpiperidine-1-carbonyl]piperidin-1-yl]-2-(1,3-thiazol-2-ylmethyl)isoindole-1,3-dione
CID 26353798
4-[3-(3-methylpiperidine-1-carbonyl)piperidin-1-yl]-2-(1,3-thiazol-2-ylmethyl)isoindole-1,3-dione
CID 45213895
2-[(3-fluorophenyl)methyl]-4-[4-(morpholine-4-carbonyl)piperidin-1-yl]isoindole-1,3-dione
CID 118757020
(3S)-1-[1-[1,3-dioxo-2-[[3-(trifluoromethyl)phenyl]methyl]isoindol-4-yl]piperidine-4-carbonyl]-N,N-diethylpiperidine-3-carboxamide
CID 98222807
2-(1-benzothiophen-2-ylmethyl)-4-[(3S)-3-(thiomorpholine-4-carbonyl)piperidin-1-yl]isoindole-1,3-dione
CID 26345939
4-[4-(cyclohexanecarbonyl)piperazin-1-yl]-2-[(3-fluorophenyl)methyl]isoindole-1,3-dione
CID 42172121

Frequently Asked Questions

What is the IUPAC name of 4-[4-(3-hydroxypiperidine-1-carbonyl)piperidin-1-yl]-2-(thiophen-2-ylmethyl)isoindole-1,3-dione?
The IUPAC name of 4-[4-(3-hydroxypiperidine-1-carbonyl)piperidin-1-yl]-2-(thiophen-2-ylmethyl)isoindole-1,3-dione (CID 45221135) is 4-[4-(3-hydroxypiperidine-1-carbonyl)piperidin-1-yl]-2-(thiophen-2-ylmethyl)isoindole-1,3-dione.
What is the SMILES notation for 4-[4-(3-hydroxypiperidine-1-carbonyl)piperidin-1-yl]-2-(thiophen-2-ylmethyl)isoindole-1,3-dione?
The canonical SMILES for 4-[4-(3-hydroxypiperidine-1-carbonyl)piperidin-1-yl]-2-(thiophen-2-ylmethyl)isoindole-1,3-dione is O=C(C1CCN(c2cccc3c2C(=O)N(Cc2cccs2)C3=O)CC1)N1CCCC(O)C1.
What is the InChIKey of 4-[4-(3-hydroxypiperidine-1-carbonyl)piperidin-1-yl]-2-(thiophen-2-ylmethyl)isoindole-1,3-dione?
The InChIKey is CTKWFXIMMQUPPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O4S/c28-17-4-2-10-26(14-17)22(29)16-8-11-25(12-9-16)20-7-1-6-19-21(20)24(31)27(23(19)30)15-18-5-3-13-32-18/h1,3,5-7,13,16-17,28H,2,4,8-12,14-15H2.
What are the key properties of 4-[4-(3-hydroxypiperidine-1-carbonyl)piperidin-1-yl]-2-(thiophen-2-ylmethyl)isoindole-1,3-dione?
4-[4-(3-hydroxypiperidine-1-carbonyl)piperidin-1-yl]-2-(thiophen-2-ylmethyl)isoindole-1,3-dione has a molecular weight of 453.56 g/mol, XLogP of 2.74, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(3-hydroxypiperidine-1-carbonyl)piperidin-1-yl]-2-(thiophen-2-ylmethyl)isoindole-1,3-dione is sourced from PubChem (CID 45221135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).