2-(5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl)-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]acetamide

C23H21N5O3S — CID 127255045

About 2-(5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl)-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]acetamide

2-(5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl)-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]acetamide (PubChem CID 127255045) has the molecular formula C23H21N5O3S and a molecular weight of 447.52 g/mol. Its IUPAC name is 2-(5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl)-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]acetamide.

Molecular Properties

• Compound Name: 2-(5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl)-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]acetamide
• PubChem CID: 127255045
• Molecular Formula: C23H21N5O3S
• Molecular Weight: 447.52 g/mol
• Exact Mass: 447.14
• IUPAC Name: 2-(5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl)-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]acetamide
• SMILES: CC(C)Cc1nnc(NC(=O)CN2C(=O)c3ccccc3N3C(=O)c4ccccc4C23)s1
• InChI: InChI=1S/C23H21N5O3S/c1-13(2)11-19-25-26-23(32-19)24-18(29)12-27-20-14-7-3-4-8-15(14)22(31)28(20)17-10-6-5-9-16(17)21(27)30/h3-10,13,20H,11-12H2,1-2H3,(H,24,26,29)
• InChIKey: YURKKXPXUWAZIL-UHFFFAOYSA-N
• XLogP: 3.49
• TPSA: 95.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	447.52
LogP ≤ 5	3.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-(5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl)-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]acetamide?

The IUPAC name of 2-(5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl)-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]acetamide (CID 127255045) is 2-(5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl)-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]acetamide.

What is the SMILES notation for 2-(5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl)-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]acetamide?

The canonical SMILES for 2-(5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl)-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]acetamide is CC(C)Cc1nnc(NC(=O)CN2C(=O)c3ccccc3N3C(=O)c4ccccc4C23)s1.

What is the InChIKey of 2-(5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl)-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]acetamide?

The InChIKey is YURKKXPXUWAZIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N5O3S/c1-13(2)11-19-25-26-23(32-19)24-18(29)12-27-20-14-7-3-4-8-15(14)22(31)28(20)17-10-6-5-9-16(17)21(27)30/h3-10,13,20H,11-12H2,1-2H3,(H,24,26,29).

What are the key properties of 2-(5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl)-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]acetamide?

2-(5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl)-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]acetamide has a molecular weight of 447.52 g/mol, XLogP of 3.49, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl)-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]acetamide is sourced from PubChem (CID 127255045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).