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'}

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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).