2-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-[3-(1,3-benzothiazol-2-yl)propyl]acetamide

C24H24N4O3S — CID 55607530

IUPAC2-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-[3-(1,3-benzothiazol-2-yl)propyl]acetamide
SMILESCC12CCC(=O)N1c1ccccc1C(=O)N2CC(=O)NCCCc1nc2ccccc2s1
InChIInChI=1S/C24H24N4O3S/c1-24-13-12-22(30)28(24)18-9-4-2-7-16(18)23(31)27(24)15-20(29)25-14-6-11-21-26-17-8-3-5-10-19(17)32-21/h2-5,7-10H,6,11-15H2,1H3,(H,25,29)
InChIKeyYLYVWUGITWWJMR-UHFFFAOYSA-N
MW448.55 g/mol
LogP3.34
Rot. Bonds6

About 2-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-[3-(1,3-benzothiazol-2-yl)propyl]acetamide

2-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-[3-(1,3-benzothiazol-2-yl)propyl]acetamide (PubChem CID 55607530) has the molecular formula C24H24N4O3S and a molecular weight of 448.55 g/mol. Its IUPAC name is 2-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-[3-(1,3-benzothiazol-2-yl)propyl]acetamide.

Molecular Properties

Compound Name2-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-[3-(1,3-benzothiazol-2-yl)propyl]acetamide
PubChem CID55607530
Molecular FormulaC24H24N4O3S
Molecular Weight448.55 g/mol
Exact Mass448.16
IUPAC Name2-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-[3-(1,3-benzothiazol-2-yl)propyl]acetamide
SMILESCC12CCC(=O)N1c1ccccc1C(=O)N2CC(=O)NCCCc1nc2ccccc2s1
InChIInChI=1S/C24H24N4O3S/c1-24-13-12-22(30)28(24)18-9-4-2-7-16(18)23(31)27(24)15-20(29)25-14-6-11-21-26-17-8-3-5-10-19(17)32-21/h2-5,7-10H,6,11-15H2,1H3,(H,25,29)
InChIKeyYLYVWUGITWWJMR-UHFFFAOYSA-N
XLogP3.34
TPSA82.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.55
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[2-[[2-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)acetyl]amino]ethyl]benzoate
CID 55608229
2-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-(cyclohexylmethyl)acetamide
CID 75414434
2-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-[2-(2-methylphenoxy)ethyl]acetamide
CID 55908095
2-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-[2-(3-methylphenoxy)ethyl]acetamide
CID 55578058
methyl 5-[[2-[(3aS)-3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl]acetyl]amino]thiophene-2-carboxylate
CID 39103573
3-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-propylpropanamide
CID 46437673
2-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-[(1-thiomorpholin-4-ylcyclopentyl)methyl]acetamide
CID 55661000
N-[3-(1,3-benzothiazol-2-yl)propyl]-2-(3-methyl-2-oxobenzimidazol-1-yl)acetamide
CID 38900942
2-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-[2-(N-ethyl-3-methylanilino)ethyl]acetamide
CID 55606279
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
2-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-(2,4-dimethylphenyl)acetamide
CID 55584564
2-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-(1-methyl-6-oxo-3-pyridinyl)acetamide
CID 154737081

Frequently Asked Questions

What is the IUPAC name of 2-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-[3-(1,3-benzothiazol-2-yl)propyl]acetamide?
The IUPAC name of 2-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-[3-(1,3-benzothiazol-2-yl)propyl]acetamide (CID 55607530) is 2-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-[3-(1,3-benzothiazol-2-yl)propyl]acetamide.
What is the SMILES notation for 2-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-[3-(1,3-benzothiazol-2-yl)propyl]acetamide?
The canonical SMILES for 2-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-[3-(1,3-benzothiazol-2-yl)propyl]acetamide is CC12CCC(=O)N1c1ccccc1C(=O)N2CC(=O)NCCCc1nc2ccccc2s1.
What is the InChIKey of 2-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-[3-(1,3-benzothiazol-2-yl)propyl]acetamide?
The InChIKey is YLYVWUGITWWJMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4O3S/c1-24-13-12-22(30)28(24)18-9-4-2-7-16(18)23(31)27(24)15-20(29)25-14-6-11-21-26-17-8-3-5-10-19(17)32-21/h2-5,7-10H,6,11-15H2,1H3,(H,25,29).
What are the key properties of 2-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-[3-(1,3-benzothiazol-2-yl)propyl]acetamide?
2-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-[3-(1,3-benzothiazol-2-yl)propyl]acetamide has a molecular weight of 448.55 g/mol, XLogP of 3.34, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-[3-(1,3-benzothiazol-2-yl)propyl]acetamide is sourced from PubChem (CID 55607530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).