2-methylsulfanyl-N-[(1R,2R)-1'-[(4-propan-2-yl-1,3-thiazol-2-yl)methyl]-2-prop-2-enoxyspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]acetamide

C26H35N3O2S2 — CID 42429882

About 2-methylsulfanyl-N-[(1R,2R)-1'-[(4-propan-2-yl-1,3-thiazol-2-yl)methyl]-2-prop-2-enoxyspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]acetamide

2-methylsulfanyl-N-[(1R,2R)-1'-[(4-propan-2-yl-1,3-thiazol-2-yl)methyl]-2-prop-2-enoxyspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]acetamide (PubChem CID 42429882) has the molecular formula C26H35N3O2S2 and a molecular weight of 485.72 g/mol. Its IUPAC name is 2-methylsulfanyl-N-[(1R,2R)-1'-[(4-propan-2-yl-1,3-thiazol-2-yl)methyl]-2-prop-2-enoxyspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]acetamide.

Molecular Properties

• Compound Name: 2-methylsulfanyl-N-[(1R,2R)-1'-[(4-propan-2-yl-1,3-thiazol-2-yl)methyl]-2-prop-2-enoxyspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]acetamide
• PubChem CID: 42429882
• Molecular Formula: C26H35N3O2S2
• Molecular Weight: 485.72 g/mol
• Exact Mass: 485.22
• IUPAC Name: 2-methylsulfanyl-N-[(1R,2R)-1'-[(4-propan-2-yl-1,3-thiazol-2-yl)methyl]-2-prop-2-enoxyspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]acetamide
• SMILES: C=CCO[C@H]1[C@H](NC(=O)CSC)c2ccccc2C12CCN(Cc1nc(C(C)C)cs1)CC2
• InChI: InChI=1S/C26H35N3O2S2/c1-5-14-31-25-24(28-22(30)17-32-4)19-8-6-7-9-20(19)26(25)10-12-29(13-11-26)15-23-27-21(16-33-23)18(2)3/h5-9,16,18,24-25H,1,10-15,17H2,2-4H3,(H,28,30)/t24-,25+/m1/s1
• InChIKey: YEKOWMHLFJBWBX-RPBOFIJWSA-N
• XLogP: 4.91
• TPSA: 54.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	485.72
LogP ≤ 5	4.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-methylsulfanyl-N-[(1R,2R)-1'-[(4-propan-2-yl-1,3-thiazol-2-yl)methyl]-2-prop-2-enoxyspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]acetamide?

The IUPAC name of 2-methylsulfanyl-N-[(1R,2R)-1'-[(4-propan-2-yl-1,3-thiazol-2-yl)methyl]-2-prop-2-enoxyspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]acetamide (CID 42429882) is 2-methylsulfanyl-N-[(1R,2R)-1'-[(4-propan-2-yl-1,3-thiazol-2-yl)methyl]-2-prop-2-enoxyspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]acetamide.

What is the SMILES notation for 2-methylsulfanyl-N-[(1R,2R)-1'-[(4-propan-2-yl-1,3-thiazol-2-yl)methyl]-2-prop-2-enoxyspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]acetamide?

The canonical SMILES for 2-methylsulfanyl-N-[(1R,2R)-1'-[(4-propan-2-yl-1,3-thiazol-2-yl)methyl]-2-prop-2-enoxyspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]acetamide is C=CCO[C@H]1[C@H](NC(=O)CSC)c2ccccc2C12CCN(Cc1nc(C(C)C)cs1)CC2.

What is the InChIKey of 2-methylsulfanyl-N-[(1R,2R)-1'-[(4-propan-2-yl-1,3-thiazol-2-yl)methyl]-2-prop-2-enoxyspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]acetamide?

The InChIKey is YEKOWMHLFJBWBX-RPBOFIJWSA-N. The full InChI is InChI=1S/C26H35N3O2S2/c1-5-14-31-25-24(28-22(30)17-32-4)19-8-6-7-9-20(19)26(25)10-12-29(13-11-26)15-23-27-21(16-33-23)18(2)3/h5-9,16,18,24-25H,1,10-15,17H2,2-4H3,(H,28,30)/t24-,25+/m1/s1.

What are the key properties of 2-methylsulfanyl-N-[(1R,2R)-1'-[(4-propan-2-yl-1,3-thiazol-2-yl)methyl]-2-prop-2-enoxyspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]acetamide?

2-methylsulfanyl-N-[(1R,2R)-1'-[(4-propan-2-yl-1,3-thiazol-2-yl)methyl]-2-prop-2-enoxyspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]acetamide has a molecular weight of 485.72 g/mol, XLogP of 4.91, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methylsulfanyl-N-[(1R,2R)-1'-[(4-propan-2-yl-1,3-thiazol-2-yl)methyl]-2-prop-2-enoxyspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]acetamide is sourced from PubChem (CID 42429882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).