N-(4-fluorophenyl)-2-[3-[(Z)-[3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetamide

C28H27FN4O4S — CID 126278320

About N-(4-fluorophenyl)-2-[3-[(Z)-[3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetamide

N-(4-fluorophenyl)-2-[3-[(Z)-[3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetamide (PubChem CID 126278320) has the molecular formula C28H27FN4O4S and a molecular weight of 534.61 g/mol. Its IUPAC name is N-(4-fluorophenyl)-2-[3-[(Z)-[3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetamide.

Molecular Properties

• Compound Name: N-(4-fluorophenyl)-2-[3-[(Z)-[3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetamide
• PubChem CID: 126278320
• Molecular Formula: C28H27FN4O4S
• Molecular Weight: 534.61 g/mol
• Exact Mass: 534.17
• IUPAC Name: N-(4-fluorophenyl)-2-[3-[(Z)-[3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetamide
• SMILES: CC1CCN(C(=O)CN2C(=O)S/C(=C\c3cn(CC(=O)Nc4ccc(F)cc4)c4ccccc34)C2=O)CC1
• InChI: InChI=1S/C28H27FN4O4S/c1-18-10-12-31(13-11-18)26(35)17-33-27(36)24(38-28(33)37)14-19-15-32(23-5-3-2-4-22(19)23)16-25(34)30-21-8-6-20(29)7-9-21/h2-9,14-15,18H,10-13,16-17H2,1H3,(H,30,34)/b24-14-
• InChIKey: LZCGEWCCDAIONT-OYKKKHCWSA-N
• XLogP: 4.71
• TPSA: 91.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.61
LogP ≤ 5	4.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(4-fluorophenyl)-2-[3-[(Z)-[3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetamide?

The IUPAC name of N-(4-fluorophenyl)-2-[3-[(Z)-[3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetamide (CID 126278320) is N-(4-fluorophenyl)-2-[3-[(Z)-[3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetamide.

What is the SMILES notation for N-(4-fluorophenyl)-2-[3-[(Z)-[3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetamide?

The canonical SMILES for N-(4-fluorophenyl)-2-[3-[(Z)-[3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetamide is CC1CCN(C(=O)CN2C(=O)S/C(=C\c3cn(CC(=O)Nc4ccc(F)cc4)c4ccccc34)C2=O)CC1.

What is the InChIKey of N-(4-fluorophenyl)-2-[3-[(Z)-[3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetamide?

The InChIKey is LZCGEWCCDAIONT-OYKKKHCWSA-N. The full InChI is InChI=1S/C28H27FN4O4S/c1-18-10-12-31(13-11-18)26(35)17-33-27(36)24(38-28(33)37)14-19-15-32(23-5-3-2-4-22(19)23)16-25(34)30-21-8-6-20(29)7-9-21/h2-9,14-15,18H,10-13,16-17H2,1H3,(H,30,34)/b24-14-.

What are the key properties of N-(4-fluorophenyl)-2-[3-[(Z)-[3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetamide?

N-(4-fluorophenyl)-2-[3-[(Z)-[3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetamide has a molecular weight of 534.61 g/mol, XLogP of 4.71, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-fluorophenyl)-2-[3-[(Z)-[3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetamide is sourced from PubChem (CID 126278320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).