N-(4-methylsulfanyl-1-oxo-1-piperidin-1-ylbutan-2-yl)-5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide

C21H27N3O3S2 — CID 4909304

About N-(4-methylsulfanyl-1-oxo-1-piperidin-1-ylbutan-2-yl)-5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide

N-(4-methylsulfanyl-1-oxo-1-piperidin-1-ylbutan-2-yl)-5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide (PubChem CID 4909304) has the molecular formula C21H27N3O3S2 and a molecular weight of 433.60 g/mol. Its IUPAC name is N-(4-methylsulfanyl-1-oxo-1-piperidin-1-ylbutan-2-yl)-5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide.

Molecular Properties

• Compound Name: N-(4-methylsulfanyl-1-oxo-1-piperidin-1-ylbutan-2-yl)-5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide
• PubChem CID: 4909304
• Molecular Formula: C21H27N3O3S2
• Molecular Weight: 433.60 g/mol
• Exact Mass: 433.15
• IUPAC Name: N-(4-methylsulfanyl-1-oxo-1-piperidin-1-ylbutan-2-yl)-5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide
• SMILES: CSCCC(NC(=O)C1CSC2c3ccccc3C(=O)N12)C(=O)N1CCCCC1
• InChI: InChI=1S/C21H27N3O3S2/c1-28-12-9-16(20(27)23-10-5-2-6-11-23)22-18(25)17-13-29-21-15-8-4-3-7-14(15)19(26)24(17)21/h3-4,7-8,16-17,21H,2,5-6,9-13H2,1H3,(H,22,25)
• InChIKey: LHMIYKLGVZLASB-UHFFFAOYSA-N
• XLogP: 2.51
• TPSA: 69.72 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	433.60
LogP ≤ 5	2.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of N-(4-methylsulfanyl-1-oxo-1-piperidin-1-ylbutan-2-yl)-5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide (CID 4909304) is N-(4-methylsulfanyl-1-oxo-1-piperidin-1-ylbutan-2-yl)-5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide.

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

The canonical SMILES for N-(4-methylsulfanyl-1-oxo-1-piperidin-1-ylbutan-2-yl)-5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide is CSCCC(NC(=O)C1CSC2c3ccccc3C(=O)N12)C(=O)N1CCCCC1.

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

The InChIKey is LHMIYKLGVZLASB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O3S2/c1-28-12-9-16(20(27)23-10-5-2-6-11-23)22-18(25)17-13-29-21-15-8-4-3-7-14(15)19(26)24(17)21/h3-4,7-8,16-17,21H,2,5-6,9-13H2,1H3,(H,22,25).

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

N-(4-methylsulfanyl-1-oxo-1-piperidin-1-ylbutan-2-yl)-5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide has a molecular weight of 433.60 g/mol, XLogP of 2.51, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-methylsulfanyl-1-oxo-1-piperidin-1-ylbutan-2-yl)-5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide is sourced from PubChem (CID 4909304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).