N-[5-methyl-4-[1-[(2E)-3-methyl-2-[(Z)-prop-1-enyl]penta-2,4-dienoyl]-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]-2-[3-(3-piperazin-1-ylpropoxy)phenyl]acetamide

C36H43N5O3S — CID 170705450

About N-[5-methyl-4-[1-[(2E)-3-methyl-2-[(Z)-prop-1-enyl]penta-2,4-dienoyl]-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]-2-[3-(3-piperazin-1-ylpropoxy)phenyl]acetamide

N-[5-methyl-4-[1-[(2E)-3-methyl-2-[(Z)-prop-1-enyl]penta-2,4-dienoyl]-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]-2-[3-(3-piperazin-1-ylpropoxy)phenyl]acetamide (PubChem CID 170705450) has the molecular formula C36H43N5O3S and a molecular weight of 625.84 g/mol. Its IUPAC name is N-[5-methyl-4-[1-[(2E)-3-methyl-2-[(Z)-prop-1-enyl]penta-2,4-dienoyl]-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]-2-[3-(3-piperazin-1-ylpropoxy)phenyl]acetamide.

Molecular Properties

• Compound Name: N-[5-methyl-4-[1-[(2E)-3-methyl-2-[(Z)-prop-1-enyl]penta-2,4-dienoyl]-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]-2-[3-(3-piperazin-1-ylpropoxy)phenyl]acetamide
• PubChem CID: 170705450
• Molecular Formula: C36H43N5O3S
• Molecular Weight: 625.84 g/mol
• Exact Mass: 625.31
• IUPAC Name: N-[5-methyl-4-[1-[(2E)-3-methyl-2-[(Z)-prop-1-enyl]penta-2,4-dienoyl]-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]-2-[3-(3-piperazin-1-ylpropoxy)phenyl]acetamide
• SMILES: C=C/C(C)=C(\C=C/C)C(=O)N1CCc2cc(-c3nc(NC(=O)Cc4cccc(OCCCN5CCNCC5)c4)sc3C)ccc21
• InChI: InChI=1S/C36H43N5O3S/c1-5-9-31(25(3)6-2)35(43)41-18-14-28-24-29(12-13-32(28)41)34-26(4)45-36(39-34)38-33(42)23-27-10-7-11-30(22-27)44-21-8-17-40-19-15-37-16-20-40/h5-7,9-13,22,24,37H,2,8,14-21,23H2,1,3-4H3,(H,38,39,42)/b9-5-,31-25+
• InChIKey: SGVNZFZEKLSQPK-SISUVNBXSA-N
• XLogP: 5.94
• TPSA: 86.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	625.84
LogP ≤ 5	5.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[5-methyl-4-[1-[(2E)-3-methyl-2-[(Z)-prop-1-enyl]penta-2,4-dienoyl]-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]-2-[3-(3-piperazin-1-ylpropoxy)phenyl]acetamide?

The IUPAC name of N-[5-methyl-4-[1-[(2E)-3-methyl-2-[(Z)-prop-1-enyl]penta-2,4-dienoyl]-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]-2-[3-(3-piperazin-1-ylpropoxy)phenyl]acetamide (CID 170705450) is N-[5-methyl-4-[1-[(2E)-3-methyl-2-[(Z)-prop-1-enyl]penta-2,4-dienoyl]-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]-2-[3-(3-piperazin-1-ylpropoxy)phenyl]acetamide.

What is the SMILES notation for N-[5-methyl-4-[1-[(2E)-3-methyl-2-[(Z)-prop-1-enyl]penta-2,4-dienoyl]-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]-2-[3-(3-piperazin-1-ylpropoxy)phenyl]acetamide?

The canonical SMILES for N-[5-methyl-4-[1-[(2E)-3-methyl-2-[(Z)-prop-1-enyl]penta-2,4-dienoyl]-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]-2-[3-(3-piperazin-1-ylpropoxy)phenyl]acetamide is C=C/C(C)=C(\C=C/C)C(=O)N1CCc2cc(-c3nc(NC(=O)Cc4cccc(OCCCN5CCNCC5)c4)sc3C)ccc21.

What is the InChIKey of N-[5-methyl-4-[1-[(2E)-3-methyl-2-[(Z)-prop-1-enyl]penta-2,4-dienoyl]-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]-2-[3-(3-piperazin-1-ylpropoxy)phenyl]acetamide?

The InChIKey is SGVNZFZEKLSQPK-SISUVNBXSA-N. The full InChI is InChI=1S/C36H43N5O3S/c1-5-9-31(25(3)6-2)35(43)41-18-14-28-24-29(12-13-32(28)41)34-26(4)45-36(39-34)38-33(42)23-27-10-7-11-30(22-27)44-21-8-17-40-19-15-37-16-20-40/h5-7,9-13,22,24,37H,2,8,14-21,23H2,1,3-4H3,(H,38,39,42)/b9-5-,31-25+.

What are the key properties of N-[5-methyl-4-[1-[(2E)-3-methyl-2-[(Z)-prop-1-enyl]penta-2,4-dienoyl]-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]-2-[3-(3-piperazin-1-ylpropoxy)phenyl]acetamide?

N-[5-methyl-4-[1-[(2E)-3-methyl-2-[(Z)-prop-1-enyl]penta-2,4-dienoyl]-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]-2-[3-(3-piperazin-1-ylpropoxy)phenyl]acetamide has a molecular weight of 625.84 g/mol, XLogP of 5.94, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-methyl-4-[1-[(2E)-3-methyl-2-[(Z)-prop-1-enyl]penta-2,4-dienoyl]-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]-2-[3-(3-piperazin-1-ylpropoxy)phenyl]acetamide is sourced from PubChem (CID 170705450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).