2,2-dimethyl-N-[4-methylsulfanyl-1-oxo-1-(pyridin-4-ylmethylamino)butan-2-yl]-5-oxo-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide

C24H28N4O3S2 — CID 71710444

About 2,2-dimethyl-N-[4-methylsulfanyl-1-oxo-1-(pyridin-4-ylmethylamino)butan-2-yl]-5-oxo-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide

2,2-dimethyl-N-[4-methylsulfanyl-1-oxo-1-(pyridin-4-ylmethylamino)butan-2-yl]-5-oxo-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide (PubChem CID 71710444) has the molecular formula C24H28N4O3S2 and a molecular weight of 484.65 g/mol. Its IUPAC name is 2,2-dimethyl-N-[4-methylsulfanyl-1-oxo-1-(pyridin-4-ylmethylamino)butan-2-yl]-5-oxo-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide.

Molecular Properties

• Compound Name: 2,2-dimethyl-N-[4-methylsulfanyl-1-oxo-1-(pyridin-4-ylmethylamino)butan-2-yl]-5-oxo-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide
• PubChem CID: 71710444
• Molecular Formula: C24H28N4O3S2
• Molecular Weight: 484.65 g/mol
• Exact Mass: 484.16
• IUPAC Name: 2,2-dimethyl-N-[4-methylsulfanyl-1-oxo-1-(pyridin-4-ylmethylamino)butan-2-yl]-5-oxo-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide
• SMILES: CSCCC(NC(=O)C1N2C(=O)c3ccccc3C2SC1(C)C)C(=O)NCc1ccncc1
• InChI: InChI=1S/C24H28N4O3S2/c1-24(2)19(28-22(31)16-6-4-5-7-17(16)23(28)33-24)21(30)27-18(10-13-32-3)20(29)26-14-15-8-11-25-12-9-15/h4-9,11-12,18-19,23H,10,13-14H2,1-3H3,(H,26,29)(H,27,30)
• InChIKey: RLLABBXJAJIYJF-UHFFFAOYSA-N
• XLogP: 2.98
• TPSA: 91.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	484.65
LogP ≤ 5	2.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-N-[4-methylsulfanyl-1-oxo-1-(pyridin-4-ylmethylamino)butan-2-yl]-5-oxo-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide?

The IUPAC name of 2,2-dimethyl-N-[4-methylsulfanyl-1-oxo-1-(pyridin-4-ylmethylamino)butan-2-yl]-5-oxo-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide (CID 71710444) is 2,2-dimethyl-N-[4-methylsulfanyl-1-oxo-1-(pyridin-4-ylmethylamino)butan-2-yl]-5-oxo-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide.

What is the SMILES notation for 2,2-dimethyl-N-[4-methylsulfanyl-1-oxo-1-(pyridin-4-ylmethylamino)butan-2-yl]-5-oxo-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide?

The canonical SMILES for 2,2-dimethyl-N-[4-methylsulfanyl-1-oxo-1-(pyridin-4-ylmethylamino)butan-2-yl]-5-oxo-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide is CSCCC(NC(=O)C1N2C(=O)c3ccccc3C2SC1(C)C)C(=O)NCc1ccncc1.

What is the InChIKey of 2,2-dimethyl-N-[4-methylsulfanyl-1-oxo-1-(pyridin-4-ylmethylamino)butan-2-yl]-5-oxo-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide?

The InChIKey is RLLABBXJAJIYJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O3S2/c1-24(2)19(28-22(31)16-6-4-5-7-17(16)23(28)33-24)21(30)27-18(10-13-32-3)20(29)26-14-15-8-11-25-12-9-15/h4-9,11-12,18-19,23H,10,13-14H2,1-3H3,(H,26,29)(H,27,30).

What are the key properties of 2,2-dimethyl-N-[4-methylsulfanyl-1-oxo-1-(pyridin-4-ylmethylamino)butan-2-yl]-5-oxo-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide?

2,2-dimethyl-N-[4-methylsulfanyl-1-oxo-1-(pyridin-4-ylmethylamino)butan-2-yl]-5-oxo-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide has a molecular weight of 484.65 g/mol, XLogP of 2.98, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2-dimethyl-N-[4-methylsulfanyl-1-oxo-1-(pyridin-4-ylmethylamino)butan-2-yl]-5-oxo-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide is sourced from PubChem (CID 71710444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).