4-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-[(4-methyl-1,3-thiazol-2-yl)methyl]butanamide

C21H24N4O3S — CID 55791382

About 4-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-[(4-methyl-1,3-thiazol-2-yl)methyl]butanamide

4-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-[(4-methyl-1,3-thiazol-2-yl)methyl]butanamide (PubChem CID 55791382) has the molecular formula C21H24N4O3S and a molecular weight of 412.52 g/mol. Its IUPAC name is 4-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-[(4-methyl-1,3-thiazol-2-yl)methyl]butanamide.

Molecular Properties

• Compound Name: 4-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-[(4-methyl-1,3-thiazol-2-yl)methyl]butanamide
• PubChem CID: 55791382
• Molecular Formula: C21H24N4O3S
• Molecular Weight: 412.52 g/mol
• Exact Mass: 412.16
• IUPAC Name: 4-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-[(4-methyl-1,3-thiazol-2-yl)methyl]butanamide
• SMILES: Cc1csc(CNC(=O)CCCN2C(=O)c3ccccc3N3C(=O)CCC23C)n1
• InChI: InChI=1S/C21H24N4O3S/c1-14-13-29-18(23-14)12-22-17(26)8-5-11-24-20(28)15-6-3-4-7-16(15)25-19(27)9-10-21(24,25)2/h3-4,6-7,13H,5,8-12H2,1-2H3,(H,22,26)
• InChIKey: OSYUBGPQVSQOJK-UHFFFAOYSA-N
• XLogP: 2.85
• TPSA: 82.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	412.52
LogP ≤ 5	2.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-[(4-methyl-1,3-thiazol-2-yl)methyl]butanamide?

The IUPAC name of 4-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-[(4-methyl-1,3-thiazol-2-yl)methyl]butanamide (CID 55791382) is 4-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-[(4-methyl-1,3-thiazol-2-yl)methyl]butanamide.

What is the SMILES notation for 4-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-[(4-methyl-1,3-thiazol-2-yl)methyl]butanamide?

The canonical SMILES for 4-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-[(4-methyl-1,3-thiazol-2-yl)methyl]butanamide is Cc1csc(CNC(=O)CCCN2C(=O)c3ccccc3N3C(=O)CCC23C)n1.

What is the InChIKey of 4-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-[(4-methyl-1,3-thiazol-2-yl)methyl]butanamide?

The InChIKey is OSYUBGPQVSQOJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O3S/c1-14-13-29-18(23-14)12-22-17(26)8-5-11-24-20(28)15-6-3-4-7-16(15)25-19(27)9-10-21(24,25)2/h3-4,6-7,13H,5,8-12H2,1-2H3,(H,22,26).

What are the key properties of 4-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-[(4-methyl-1,3-thiazol-2-yl)methyl]butanamide?

4-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-[(4-methyl-1,3-thiazol-2-yl)methyl]butanamide has a molecular weight of 412.52 g/mol, XLogP of 2.85, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-[(4-methyl-1,3-thiazol-2-yl)methyl]butanamide is sourced from PubChem (CID 55791382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).