N-[5-[2-(1,3-dioxoisoindol-2-yl)acetyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]cyclobutanecarboxamide

C21H20N4O4S — CID 90531211

About N-[5-[2-(1,3-dioxoisoindol-2-yl)acetyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]cyclobutanecarboxamide

N-[5-[2-(1,3-dioxoisoindol-2-yl)acetyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]cyclobutanecarboxamide (PubChem CID 90531211) has the molecular formula C21H20N4O4S and a molecular weight of 424.48 g/mol. Its IUPAC name is N-[5-[2-(1,3-dioxoisoindol-2-yl)acetyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]cyclobutanecarboxamide.

Molecular Properties

• Compound Name: N-[5-[2-(1,3-dioxoisoindol-2-yl)acetyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]cyclobutanecarboxamide
• PubChem CID: 90531211
• Molecular Formula: C21H20N4O4S
• Molecular Weight: 424.48 g/mol
• Exact Mass: 424.12
• IUPAC Name: N-[5-[2-(1,3-dioxoisoindol-2-yl)acetyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]cyclobutanecarboxamide
• SMILES: O=C(Nc1nc2c(s1)CN(C(=O)CN1C(=O)c3ccccc3C1=O)CC2)C1CCC1
• InChI: InChI=1S/C21H20N4O4S/c26-17(11-25-19(28)13-6-1-2-7-14(13)20(25)29)24-9-8-15-16(10-24)30-21(22-15)23-18(27)12-4-3-5-12/h1-2,6-7,12H,3-5,8-11H2,(H,22,23,27)
• InChIKey: ZCIJTOUKWJWMJU-UHFFFAOYSA-N
• XLogP: 2.06
• TPSA: 99.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	424.48
LogP ≤ 5	2.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[5-[2-(1,3-dioxoisoindol-2-yl)acetyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]cyclobutanecarboxamide?

The IUPAC name of N-[5-[2-(1,3-dioxoisoindol-2-yl)acetyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]cyclobutanecarboxamide (CID 90531211) is N-[5-[2-(1,3-dioxoisoindol-2-yl)acetyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]cyclobutanecarboxamide.

What is the SMILES notation for N-[5-[2-(1,3-dioxoisoindol-2-yl)acetyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]cyclobutanecarboxamide?

The canonical SMILES for N-[5-[2-(1,3-dioxoisoindol-2-yl)acetyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]cyclobutanecarboxamide is O=C(Nc1nc2c(s1)CN(C(=O)CN1C(=O)c3ccccc3C1=O)CC2)C1CCC1.

What is the InChIKey of N-[5-[2-(1,3-dioxoisoindol-2-yl)acetyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]cyclobutanecarboxamide?

The InChIKey is ZCIJTOUKWJWMJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O4S/c26-17(11-25-19(28)13-6-1-2-7-14(13)20(25)29)24-9-8-15-16(10-24)30-21(22-15)23-18(27)12-4-3-5-12/h1-2,6-7,12H,3-5,8-11H2,(H,22,23,27).

What are the key properties of N-[5-[2-(1,3-dioxoisoindol-2-yl)acetyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]cyclobutanecarboxamide?

N-[5-[2-(1,3-dioxoisoindol-2-yl)acetyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]cyclobutanecarboxamide has a molecular weight of 424.48 g/mol, XLogP of 2.06, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[2-(1,3-dioxoisoindol-2-yl)acetyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]cyclobutanecarboxamide is sourced from PubChem (CID 90531211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).