5-chloro-N-[1,3-dioxo-2-[2-(1-pyridin-2-ylpiperidin-4-yl)ethyl]isoindol-4-yl]thiophene-2-carboxamide

C25H23ClN4O3S — CID 18440684

IUPAC5-chloro-N-[1,3-dioxo-2-[2-(1-pyridin-2-ylpiperidin-4-yl)ethyl]isoindol-4-yl]thiophene-2-carboxamide
SMILESO=C(Nc1cccc2c1C(=O)N(CCC1CCN(c3ccccn3)CC1)C2=O)c1ccc(Cl)s1
InChIInChI=1S/C25H23ClN4O3S/c26-20-8-7-19(34-20)23(31)28-18-5-3-4-17-22(18)25(33)30(24(17)32)15-11-16-9-13-29(14-10-16)21-6-1-2-12-27-21/h1-8,12,16H,9-11,13-15H2,(H,28,31)
InChIKeyAMRDWFZSWPHDDA-UHFFFAOYSA-N
MW495.00 g/mol
LogP4.95
Rot. Bonds6

About 5-chloro-N-[1,3-dioxo-2-[2-(1-pyridin-2-ylpiperidin-4-yl)ethyl]isoindol-4-yl]thiophene-2-carboxamide

5-chloro-N-[1,3-dioxo-2-[2-(1-pyridin-2-ylpiperidin-4-yl)ethyl]isoindol-4-yl]thiophene-2-carboxamide (PubChem CID 18440684) has the molecular formula C25H23ClN4O3S and a molecular weight of 495.00 g/mol. Its IUPAC name is 5-chloro-N-[1,3-dioxo-2-[2-(1-pyridin-2-ylpiperidin-4-yl)ethyl]isoindol-4-yl]thiophene-2-carboxamide.

Molecular Properties

Compound Name5-chloro-N-[1,3-dioxo-2-[2-(1-pyridin-2-ylpiperidin-4-yl)ethyl]isoindol-4-yl]thiophene-2-carboxamide
PubChem CID18440684
Molecular FormulaC25H23ClN4O3S
Molecular Weight495.00 g/mol
Exact Mass494.12
IUPAC Name5-chloro-N-[1,3-dioxo-2-[2-(1-pyridin-2-ylpiperidin-4-yl)ethyl]isoindol-4-yl]thiophene-2-carboxamide
SMILESO=C(Nc1cccc2c1C(=O)N(CCC1CCN(c3ccccn3)CC1)C2=O)c1ccc(Cl)s1
InChIInChI=1S/C25H23ClN4O3S/c26-20-8-7-19(34-20)23(31)28-18-5-3-4-17-22(18)25(33)30(24(17)32)15-11-16-9-13-29(14-10-16)21-6-1-2-12-27-21/h1-8,12,16H,9-11,13-15H2,(H,28,31)
InChIKeyAMRDWFZSWPHDDA-UHFFFAOYSA-N
XLogP4.95
TPSA82.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.00
LogP ≤ 54.95
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 5-chloro-N-[1,3-dioxo-2-[2-(1-pyridin-2-ylpiperidin-4-yl)ethyl]isoindol-4-yl]thiophene-2-carboxamide?
The IUPAC name of 5-chloro-N-[1,3-dioxo-2-[2-(1-pyridin-2-ylpiperidin-4-yl)ethyl]isoindol-4-yl]thiophene-2-carboxamide (CID 18440684) is 5-chloro-N-[1,3-dioxo-2-[2-(1-pyridin-2-ylpiperidin-4-yl)ethyl]isoindol-4-yl]thiophene-2-carboxamide.
What is the SMILES notation for 5-chloro-N-[1,3-dioxo-2-[2-(1-pyridin-2-ylpiperidin-4-yl)ethyl]isoindol-4-yl]thiophene-2-carboxamide?
The canonical SMILES for 5-chloro-N-[1,3-dioxo-2-[2-(1-pyridin-2-ylpiperidin-4-yl)ethyl]isoindol-4-yl]thiophene-2-carboxamide is O=C(Nc1cccc2c1C(=O)N(CCC1CCN(c3ccccn3)CC1)C2=O)c1ccc(Cl)s1.
What is the InChIKey of 5-chloro-N-[1,3-dioxo-2-[2-(1-pyridin-2-ylpiperidin-4-yl)ethyl]isoindol-4-yl]thiophene-2-carboxamide?
The InChIKey is AMRDWFZSWPHDDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClN4O3S/c26-20-8-7-19(34-20)23(31)28-18-5-3-4-17-22(18)25(33)30(24(17)32)15-11-16-9-13-29(14-10-16)21-6-1-2-12-27-21/h1-8,12,16H,9-11,13-15H2,(H,28,31).
What are the key properties of 5-chloro-N-[1,3-dioxo-2-[2-(1-pyridin-2-ylpiperidin-4-yl)ethyl]isoindol-4-yl]thiophene-2-carboxamide?
5-chloro-N-[1,3-dioxo-2-[2-(1-pyridin-2-ylpiperidin-4-yl)ethyl]isoindol-4-yl]thiophene-2-carboxamide has a molecular weight of 495.00 g/mol, XLogP of 4.95, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[1,3-dioxo-2-[2-(1-pyridin-2-ylpiperidin-4-yl)ethyl]isoindol-4-yl]thiophene-2-carboxamide is sourced from PubChem (CID 18440684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).