3-chloro-N-[1,3-dioxo-2-[2-(4-pyridin-4-ylpiperazin-1-yl)ethyl]isoindol-4-yl]-6-sulfanylidenecyclohexa-1,3-diene-1-carboxamide

C26H24ClN5O3S — CID 87958042

About 3-chloro-N-[1,3-dioxo-2-[2-(4-pyridin-4-ylpiperazin-1-yl)ethyl]isoindol-4-yl]-6-sulfanylidenecyclohexa-1,3-diene-1-carboxamide

3-chloro-N-[1,3-dioxo-2-[2-(4-pyridin-4-ylpiperazin-1-yl)ethyl]isoindol-4-yl]-6-sulfanylidenecyclohexa-1,3-diene-1-carboxamide (PubChem CID 87958042) has the molecular formula C26H24ClN5O3S and a molecular weight of 522.03 g/mol. Its IUPAC name is 3-chloro-N-[1,3-dioxo-2-[2-(4-pyridin-4-ylpiperazin-1-yl)ethyl]isoindol-4-yl]-6-sulfanylidenecyclohexa-1,3-diene-1-carboxamide.

Molecular Properties

• Compound Name: 3-chloro-N-[1,3-dioxo-2-[2-(4-pyridin-4-ylpiperazin-1-yl)ethyl]isoindol-4-yl]-6-sulfanylidenecyclohexa-1,3-diene-1-carboxamide
• PubChem CID: 87958042
• Molecular Formula: C26H24ClN5O3S
• Molecular Weight: 522.03 g/mol
• Exact Mass: 521.13
• IUPAC Name: 3-chloro-N-[1,3-dioxo-2-[2-(4-pyridin-4-ylpiperazin-1-yl)ethyl]isoindol-4-yl]-6-sulfanylidenecyclohexa-1,3-diene-1-carboxamide
• SMILES: O=C(Nc1cccc2c1C(=O)N(CCN1CCN(c3ccncc3)CC1)C2=O)C1=CC(Cl)=CCC1=S
• InChI: InChI=1S/C26H24ClN5O3S/c27-17-4-5-22(36)20(16-17)24(33)29-21-3-1-2-19-23(21)26(35)32(25(19)34)15-12-30-10-13-31(14-11-30)18-6-8-28-9-7-18/h1-4,6-9,16H,5,10-15H2,(H,29,33)
• InChIKey: ICQROIOPANOJPT-UHFFFAOYSA-N
• XLogP: 3.26
• TPSA: 85.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.03
LogP ≤ 5	3.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[1,3-dioxo-2-[2-(4-pyridin-4-ylpiperazin-1-yl)ethyl]isoindol-4-yl]-6-sulfanylidenecyclohexa-1,3-diene-1-carboxamide?

The IUPAC name of 3-chloro-N-[1,3-dioxo-2-[2-(4-pyridin-4-ylpiperazin-1-yl)ethyl]isoindol-4-yl]-6-sulfanylidenecyclohexa-1,3-diene-1-carboxamide (CID 87958042) is 3-chloro-N-[1,3-dioxo-2-[2-(4-pyridin-4-ylpiperazin-1-yl)ethyl]isoindol-4-yl]-6-sulfanylidenecyclohexa-1,3-diene-1-carboxamide.

What is the SMILES notation for 3-chloro-N-[1,3-dioxo-2-[2-(4-pyridin-4-ylpiperazin-1-yl)ethyl]isoindol-4-yl]-6-sulfanylidenecyclohexa-1,3-diene-1-carboxamide?

The canonical SMILES for 3-chloro-N-[1,3-dioxo-2-[2-(4-pyridin-4-ylpiperazin-1-yl)ethyl]isoindol-4-yl]-6-sulfanylidenecyclohexa-1,3-diene-1-carboxamide is O=C(Nc1cccc2c1C(=O)N(CCN1CCN(c3ccncc3)CC1)C2=O)C1=CC(Cl)=CCC1=S.

What is the InChIKey of 3-chloro-N-[1,3-dioxo-2-[2-(4-pyridin-4-ylpiperazin-1-yl)ethyl]isoindol-4-yl]-6-sulfanylidenecyclohexa-1,3-diene-1-carboxamide?

The InChIKey is ICQROIOPANOJPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24ClN5O3S/c27-17-4-5-22(36)20(16-17)24(33)29-21-3-1-2-19-23(21)26(35)32(25(19)34)15-12-30-10-13-31(14-11-30)18-6-8-28-9-7-18/h1-4,6-9,16H,5,10-15H2,(H,29,33).

What are the key properties of 3-chloro-N-[1,3-dioxo-2-[2-(4-pyridin-4-ylpiperazin-1-yl)ethyl]isoindol-4-yl]-6-sulfanylidenecyclohexa-1,3-diene-1-carboxamide?

3-chloro-N-[1,3-dioxo-2-[2-(4-pyridin-4-ylpiperazin-1-yl)ethyl]isoindol-4-yl]-6-sulfanylidenecyclohexa-1,3-diene-1-carboxamide has a molecular weight of 522.03 g/mol, XLogP of 3.26, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-N-[1,3-dioxo-2-[2-(4-pyridin-4-ylpiperazin-1-yl)ethyl]isoindol-4-yl]-6-sulfanylidenecyclohexa-1,3-diene-1-carboxamide is sourced from PubChem (CID 87958042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).