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

C19H21N5O3S — CID 55606473

IUPAC2-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-(5-propyl-1,3,4-thiadiazol-2-yl)acetamide
SMILESCCCc1nnc(NC(=O)CN2C(=O)c3ccccc3N3C(=O)CCC23C)s1
InChIInChI=1S/C19H21N5O3S/c1-3-6-15-21-22-18(28-15)20-14(25)11-23-17(27)12-7-4-5-8-13(12)24-16(26)9-10-19(23,24)2/h4-5,7-8H,3,6,9-11H2,1-2H3,(H,20,22,25)
InChIKeySTDJQXAXPVSSQR-UHFFFAOYSA-N
MW399.48 g/mol
LogP2.43
Rot. Bonds5

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

2-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-(5-propyl-1,3,4-thiadiazol-2-yl)acetamide (PubChem CID 55606473) has the molecular formula C19H21N5O3S and a molecular weight of 399.48 g/mol. Its IUPAC name is 2-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-(5-propyl-1,3,4-thiadiazol-2-yl)acetamide.

Molecular Properties

Compound Name2-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-(5-propyl-1,3,4-thiadiazol-2-yl)acetamide
PubChem CID55606473
Molecular FormulaC19H21N5O3S
Molecular Weight399.48 g/mol
Exact Mass399.14
IUPAC Name2-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-(5-propyl-1,3,4-thiadiazol-2-yl)acetamide
SMILESCCCc1nnc(NC(=O)CN2C(=O)c3ccccc3N3C(=O)CCC23C)s1
InChIInChI=1S/C19H21N5O3S/c1-3-6-15-21-22-18(28-15)20-14(25)11-23-17(27)12-7-4-5-8-13(12)24-16(26)9-10-19(23,24)2/h4-5,7-8H,3,6,9-11H2,1-2H3,(H,20,22,25)
InChIKeySTDJQXAXPVSSQR-UHFFFAOYSA-N
XLogP2.43
TPSA95.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.48
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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-(5-propyl-1,3,4-thiadiazol-2-yl)acetamide?
The IUPAC name of 2-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-(5-propyl-1,3,4-thiadiazol-2-yl)acetamide (CID 55606473) is 2-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-(5-propyl-1,3,4-thiadiazol-2-yl)acetamide.
What is the SMILES notation for 2-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-(5-propyl-1,3,4-thiadiazol-2-yl)acetamide?
The canonical SMILES for 2-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-(5-propyl-1,3,4-thiadiazol-2-yl)acetamide is CCCc1nnc(NC(=O)CN2C(=O)c3ccccc3N3C(=O)CCC23C)s1.
What is the InChIKey of 2-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-(5-propyl-1,3,4-thiadiazol-2-yl)acetamide?
The InChIKey is STDJQXAXPVSSQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5O3S/c1-3-6-15-21-22-18(28-15)20-14(25)11-23-17(27)12-7-4-5-8-13(12)24-16(26)9-10-19(23,24)2/h4-5,7-8H,3,6,9-11H2,1-2H3,(H,20,22,25).
What are the key properties of 2-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-(5-propyl-1,3,4-thiadiazol-2-yl)acetamide?
2-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-(5-propyl-1,3,4-thiadiazol-2-yl)acetamide has a molecular weight of 399.48 g/mol, XLogP of 2.43, 5 rotatable bonds, 1 hydrogen bond donors, and 6 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-(5-propyl-1,3,4-thiadiazol-2-yl)acetamide is sourced from PubChem (CID 55606473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).