cyclobutyl-[2-[(6R)-1-[2-[(2Z)-2-(2-iminoethylidene)hydrazinyl]benzoyl]-6-methylpiperidin-3-yl]-5-methyl-2,3-dihydro-1,3-thiazol-4-yl]methanone;ethane

C28H43N5O2S — CID 144789327

About cyclobutyl-[2-[(6R)-1-[2-[(2Z)-2-(2-iminoethylidene)hydrazinyl]benzoyl]-6-methylpiperidin-3-yl]-5-methyl-2,3-dihydro-1,3-thiazol-4-yl]methanone;ethane

cyclobutyl-[2-[(6R)-1-[2-[(2Z)-2-(2-iminoethylidene)hydrazinyl]benzoyl]-6-methylpiperidin-3-yl]-5-methyl-2,3-dihydro-1,3-thiazol-4-yl]methanone;ethane (PubChem CID 144789327) has the molecular formula C28H43N5O2S and a molecular weight of 513.75 g/mol. Its IUPAC name is cyclobutyl-[2-[(6R)-1-[2-[(2Z)-2-(2-iminoethylidene)hydrazinyl]benzoyl]-6-methylpiperidin-3-yl]-5-methyl-2,3-dihydro-1,3-thiazol-4-yl]methanone;ethane.

Molecular Properties

• Compound Name: cyclobutyl-[2-[(6R)-1-[2-[(2Z)-2-(2-iminoethylidene)hydrazinyl]benzoyl]-6-methylpiperidin-3-yl]-5-methyl-2,3-dihydro-1,3-thiazol-4-yl]methanone;ethane
• PubChem CID: 144789327
• Molecular Formula: C28H43N5O2S
• Molecular Weight: 513.75 g/mol
• Exact Mass: 513.31
• IUPAC Name: cyclobutyl-[2-[(6R)-1-[2-[(2Z)-2-(2-iminoethylidene)hydrazinyl]benzoyl]-6-methylpiperidin-3-yl]-5-methyl-2,3-dihydro-1,3-thiazol-4-yl]methanone;ethane
• SMILES: CC.CC.[H]/N=C/C=N\Nc1ccccc1C(=O)N1CC(C2NC(C(=O)C3CCC3)=C(C)S2)CC[C@H]1C
• InChI: InChI=1S/C24H31N5O2S.2C2H6/c1-15-10-11-18(23-27-21(16(2)32-23)22(30)17-6-5-7-17)14-29(15)24(31)19-8-3-4-9-20(19)28-26-13-12-25;2*1-2/h3-4,8-9,12-13,15,17-18,23,25,27-28H,5-7,10-11,14H2,1-2H3;2*1-2H3/b25-12+,26-13-;;/t15-,18?,23?;;/m1../s1
• InChIKey: JNXDTJUXOYZJJU-IPYKGXBPSA-N
• XLogP: 6.29
• TPSA: 97.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.75
LogP ≤ 5	6.29
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of cyclobutyl-[2-[(6R)-1-[2-[(2Z)-2-(2-iminoethylidene)hydrazinyl]benzoyl]-6-methylpiperidin-3-yl]-5-methyl-2,3-dihydro-1,3-thiazol-4-yl]methanone;ethane?

The IUPAC name of cyclobutyl-[2-[(6R)-1-[2-[(2Z)-2-(2-iminoethylidene)hydrazinyl]benzoyl]-6-methylpiperidin-3-yl]-5-methyl-2,3-dihydro-1,3-thiazol-4-yl]methanone;ethane (CID 144789327) is cyclobutyl-[2-[(6R)-1-[2-[(2Z)-2-(2-iminoethylidene)hydrazinyl]benzoyl]-6-methylpiperidin-3-yl]-5-methyl-2,3-dihydro-1,3-thiazol-4-yl]methanone;ethane.

What is the SMILES notation for cyclobutyl-[2-[(6R)-1-[2-[(2Z)-2-(2-iminoethylidene)hydrazinyl]benzoyl]-6-methylpiperidin-3-yl]-5-methyl-2,3-dihydro-1,3-thiazol-4-yl]methanone;ethane?

The canonical SMILES for cyclobutyl-[2-[(6R)-1-[2-[(2Z)-2-(2-iminoethylidene)hydrazinyl]benzoyl]-6-methylpiperidin-3-yl]-5-methyl-2,3-dihydro-1,3-thiazol-4-yl]methanone;ethane is CC.CC.[H]/N=C/C=N\Nc1ccccc1C(=O)N1CC(C2NC(C(=O)C3CCC3)=C(C)S2)CC[C@H]1C.

What is the InChIKey of cyclobutyl-[2-[(6R)-1-[2-[(2Z)-2-(2-iminoethylidene)hydrazinyl]benzoyl]-6-methylpiperidin-3-yl]-5-methyl-2,3-dihydro-1,3-thiazol-4-yl]methanone;ethane?

The InChIKey is JNXDTJUXOYZJJU-IPYKGXBPSA-N. The full InChI is InChI=1S/C24H31N5O2S.2C2H6/c1-15-10-11-18(23-27-21(16(2)32-23)22(30)17-6-5-7-17)14-29(15)24(31)19-8-3-4-9-20(19)28-26-13-12-25;2*1-2/h3-4,8-9,12-13,15,17-18,23,25,27-28H,5-7,10-11,14H2,1-2H3;2*1-2H3/b25-12+,26-13-;;/t15-,18?,23?;;/m1../s1.

What are the key properties of cyclobutyl-[2-[(6R)-1-[2-[(2Z)-2-(2-iminoethylidene)hydrazinyl]benzoyl]-6-methylpiperidin-3-yl]-5-methyl-2,3-dihydro-1,3-thiazol-4-yl]methanone;ethane?

cyclobutyl-[2-[(6R)-1-[2-[(2Z)-2-(2-iminoethylidene)hydrazinyl]benzoyl]-6-methylpiperidin-3-yl]-5-methyl-2,3-dihydro-1,3-thiazol-4-yl]methanone;ethane has a molecular weight of 513.75 g/mol, XLogP of 6.29, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for cyclobutyl-[2-[(6R)-1-[2-[(2Z)-2-(2-iminoethylidene)hydrazinyl]benzoyl]-6-methylpiperidin-3-yl]-5-methyl-2,3-dihydro-1,3-thiazol-4-yl]methanone;ethane is sourced from PubChem (CID 144789327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).