5-[[2-[5-(3,5-difluorophenyl)-2,2-dimethyl-3-oxothiomorpholin-4-yl]acetyl]amino]-2-[formyl(methyl)amino]-N-methyl-1,3-dihydroindene-2-carboxamide

C27H30F2N4O4S — CID 143579412

About 5-[[2-[5-(3,5-difluorophenyl)-2,2-dimethyl-3-oxothiomorpholin-4-yl]acetyl]amino]-2-[formyl(methyl)amino]-N-methyl-1,3-dihydroindene-2-carboxamide

5-[[2-[5-(3,5-difluorophenyl)-2,2-dimethyl-3-oxothiomorpholin-4-yl]acetyl]amino]-2-[formyl(methyl)amino]-N-methyl-1,3-dihydroindene-2-carboxamide (PubChem CID 143579412) has the molecular formula C27H30F2N4O4S and a molecular weight of 544.62 g/mol. Its IUPAC name is 5-[[2-[5-(3,5-difluorophenyl)-2,2-dimethyl-3-oxothiomorpholin-4-yl]acetyl]amino]-2-[formyl(methyl)amino]-N-methyl-1,3-dihydroindene-2-carboxamide.

Molecular Properties

• Compound Name: 5-[[2-[5-(3,5-difluorophenyl)-2,2-dimethyl-3-oxothiomorpholin-4-yl]acetyl]amino]-2-[formyl(methyl)amino]-N-methyl-1,3-dihydroindene-2-carboxamide
• PubChem CID: 143579412
• Molecular Formula: C27H30F2N4O4S
• Molecular Weight: 544.62 g/mol
• Exact Mass: 544.20
• IUPAC Name: 5-[[2-[5-(3,5-difluorophenyl)-2,2-dimethyl-3-oxothiomorpholin-4-yl]acetyl]amino]-2-[formyl(methyl)amino]-N-methyl-1,3-dihydroindene-2-carboxamide
• SMILES: CNC(=O)C1(N(C)C=O)Cc2ccc(NC(=O)CN3C(=O)C(C)(C)SCC3c3cc(F)cc(F)c3)cc2C1
• InChI: InChI=1S/C27H30F2N4O4S/c1-26(2)25(37)33(22(14-38-26)17-7-19(28)10-20(29)8-17)13-23(35)31-21-6-5-16-11-27(24(36)30-3,32(4)15-34)12-18(16)9-21/h5-10,15,22H,11-14H2,1-4H3,(H,30,36)(H,31,35)
• InChIKey: APJSKULRAHKTTD-UHFFFAOYSA-N
• XLogP: 2.67
• TPSA: 98.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.62
LogP ≤ 5	2.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[[2-[5-(3,5-difluorophenyl)-2,2-dimethyl-3-oxothiomorpholin-4-yl]acetyl]amino]-2-[formyl(methyl)amino]-N-methyl-1,3-dihydroindene-2-carboxamide?

The IUPAC name of 5-[[2-[5-(3,5-difluorophenyl)-2,2-dimethyl-3-oxothiomorpholin-4-yl]acetyl]amino]-2-[formyl(methyl)amino]-N-methyl-1,3-dihydroindene-2-carboxamide (CID 143579412) is 5-[[2-[5-(3,5-difluorophenyl)-2,2-dimethyl-3-oxothiomorpholin-4-yl]acetyl]amino]-2-[formyl(methyl)amino]-N-methyl-1,3-dihydroindene-2-carboxamide.

What is the SMILES notation for 5-[[2-[5-(3,5-difluorophenyl)-2,2-dimethyl-3-oxothiomorpholin-4-yl]acetyl]amino]-2-[formyl(methyl)amino]-N-methyl-1,3-dihydroindene-2-carboxamide?

The canonical SMILES for 5-[[2-[5-(3,5-difluorophenyl)-2,2-dimethyl-3-oxothiomorpholin-4-yl]acetyl]amino]-2-[formyl(methyl)amino]-N-methyl-1,3-dihydroindene-2-carboxamide is CNC(=O)C1(N(C)C=O)Cc2ccc(NC(=O)CN3C(=O)C(C)(C)SCC3c3cc(F)cc(F)c3)cc2C1.

What is the InChIKey of 5-[[2-[5-(3,5-difluorophenyl)-2,2-dimethyl-3-oxothiomorpholin-4-yl]acetyl]amino]-2-[formyl(methyl)amino]-N-methyl-1,3-dihydroindene-2-carboxamide?

The InChIKey is APJSKULRAHKTTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30F2N4O4S/c1-26(2)25(37)33(22(14-38-26)17-7-19(28)10-20(29)8-17)13-23(35)31-21-6-5-16-11-27(24(36)30-3,32(4)15-34)12-18(16)9-21/h5-10,15,22H,11-14H2,1-4H3,(H,30,36)(H,31,35).

What are the key properties of 5-[[2-[5-(3,5-difluorophenyl)-2,2-dimethyl-3-oxothiomorpholin-4-yl]acetyl]amino]-2-[formyl(methyl)amino]-N-methyl-1,3-dihydroindene-2-carboxamide?

5-[[2-[5-(3,5-difluorophenyl)-2,2-dimethyl-3-oxothiomorpholin-4-yl]acetyl]amino]-2-[formyl(methyl)amino]-N-methyl-1,3-dihydroindene-2-carboxamide has a molecular weight of 544.62 g/mol, XLogP of 2.67, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[2-[5-(3,5-difluorophenyl)-2,2-dimethyl-3-oxothiomorpholin-4-yl]acetyl]amino]-2-[formyl(methyl)amino]-N-methyl-1,3-dihydroindene-2-carboxamide is sourced from PubChem (CID 143579412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).