N-[2-(3-ethoxy-2-formylpyrrolidin-1-yl)-5-methylhex-1-en-3-yl]-3-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzamide

C29H41N5O3S — CID 143075065

About N-[2-(3-ethoxy-2-formylpyrrolidin-1-yl)-5-methylhex-1-en-3-yl]-3-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzamide

N-[2-(3-ethoxy-2-formylpyrrolidin-1-yl)-5-methylhex-1-en-3-yl]-3-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzamide (PubChem CID 143075065) has the molecular formula C29H41N5O3S and a molecular weight of 539.75 g/mol. Its IUPAC name is N-[2-(3-ethoxy-2-formylpyrrolidin-1-yl)-5-methylhex-1-en-3-yl]-3-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzamide.

Molecular Properties

• Compound Name: N-[2-(3-ethoxy-2-formylpyrrolidin-1-yl)-5-methylhex-1-en-3-yl]-3-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzamide
• PubChem CID: 143075065
• Molecular Formula: C29H41N5O3S
• Molecular Weight: 539.75 g/mol
• Exact Mass: 539.29
• IUPAC Name: N-[2-(3-ethoxy-2-formylpyrrolidin-1-yl)-5-methylhex-1-en-3-yl]-3-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzamide
• SMILES: C=C(C(CC(C)C)NC(=O)c1cccc(-c2csc(N3CCN(C)CC3)n2)c1)N1CCC(OCC)C1C=O
• InChI: InChI=1S/C29H41N5O3S/c1-6-37-27-10-11-34(26(27)18-35)21(4)24(16-20(2)3)30-28(36)23-9-7-8-22(17-23)25-19-38-29(31-25)33-14-12-32(5)13-15-33/h7-9,17-20,24,26-27H,4,6,10-16H2,1-3,5H3,(H,30,36)
• InChIKey: LWAKGJYLEKCYDM-UHFFFAOYSA-N
• XLogP: 3.90
• TPSA: 78.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.75
LogP ≤ 5	3.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-ethoxy-2-formylpyrrolidin-1-yl)-5-methylhex-1-en-3-yl]-3-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzamide?

The IUPAC name of N-[2-(3-ethoxy-2-formylpyrrolidin-1-yl)-5-methylhex-1-en-3-yl]-3-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzamide (CID 143075065) is N-[2-(3-ethoxy-2-formylpyrrolidin-1-yl)-5-methylhex-1-en-3-yl]-3-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzamide.

What is the SMILES notation for N-[2-(3-ethoxy-2-formylpyrrolidin-1-yl)-5-methylhex-1-en-3-yl]-3-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzamide?

The canonical SMILES for N-[2-(3-ethoxy-2-formylpyrrolidin-1-yl)-5-methylhex-1-en-3-yl]-3-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzamide is C=C(C(CC(C)C)NC(=O)c1cccc(-c2csc(N3CCN(C)CC3)n2)c1)N1CCC(OCC)C1C=O.

What is the InChIKey of N-[2-(3-ethoxy-2-formylpyrrolidin-1-yl)-5-methylhex-1-en-3-yl]-3-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzamide?

The InChIKey is LWAKGJYLEKCYDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H41N5O3S/c1-6-37-27-10-11-34(26(27)18-35)21(4)24(16-20(2)3)30-28(36)23-9-7-8-22(17-23)25-19-38-29(31-25)33-14-12-32(5)13-15-33/h7-9,17-20,24,26-27H,4,6,10-16H2,1-3,5H3,(H,30,36).

What are the key properties of N-[2-(3-ethoxy-2-formylpyrrolidin-1-yl)-5-methylhex-1-en-3-yl]-3-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzamide?

N-[2-(3-ethoxy-2-formylpyrrolidin-1-yl)-5-methylhex-1-en-3-yl]-3-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzamide has a molecular weight of 539.75 g/mol, XLogP of 3.90, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(3-ethoxy-2-formylpyrrolidin-1-yl)-5-methylhex-1-en-3-yl]-3-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzamide is sourced from PubChem (CID 143075065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).