N-[1-[3-(2,2-dimethoxypropoxy)-4-ethynylpyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]-4-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzamide

C32H45N5O5S — CID 91323332

About N-[1-[3-(2,2-dimethoxypropoxy)-4-ethynylpyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]-4-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzamide

N-[1-[3-(2,2-dimethoxypropoxy)-4-ethynylpyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]-4-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzamide (PubChem CID 91323332) has the molecular formula C32H45N5O5S and a molecular weight of 611.81 g/mol. Its IUPAC name is N-[1-[3-(2,2-dimethoxypropoxy)-4-ethynylpyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]-4-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzamide.

Molecular Properties

• Compound Name: N-[1-[3-(2,2-dimethoxypropoxy)-4-ethynylpyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]-4-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzamide
• PubChem CID: 91323332
• Molecular Formula: C32H45N5O5S
• Molecular Weight: 611.81 g/mol
• Exact Mass: 611.31
• IUPAC Name: N-[1-[3-(2,2-dimethoxypropoxy)-4-ethynylpyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]-4-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzamide
• SMILES: C#CC1CN(C(=O)C(CC(C)C)NC(=O)c2ccc(-c3csc(N4CCN(C)CC4)n3)cc2)CC1OCC(C)(OC)OC
• InChI: InChI=1S/C32H45N5O5S/c1-8-23-18-37(19-28(23)42-21-32(4,40-6)41-7)30(39)26(17-22(2)3)33-29(38)25-11-9-24(10-12-25)27-20-43-31(34-27)36-15-13-35(5)14-16-36/h1,9-12,20,22-23,26,28H,13-19,21H2,2-7H3,(H,33,38)
• InChIKey: IACNQZWSZRTYRI-UHFFFAOYSA-N
• XLogP: 3.19
• TPSA: 96.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	611.81
LogP ≤ 5	3.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[1-[3-(2,2-dimethoxypropoxy)-4-ethynylpyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]-4-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzamide?

The IUPAC name of N-[1-[3-(2,2-dimethoxypropoxy)-4-ethynylpyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]-4-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzamide (CID 91323332) is N-[1-[3-(2,2-dimethoxypropoxy)-4-ethynylpyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]-4-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzamide.

What is the SMILES notation for N-[1-[3-(2,2-dimethoxypropoxy)-4-ethynylpyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]-4-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzamide?

The canonical SMILES for N-[1-[3-(2,2-dimethoxypropoxy)-4-ethynylpyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]-4-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzamide is C#CC1CN(C(=O)C(CC(C)C)NC(=O)c2ccc(-c3csc(N4CCN(C)CC4)n3)cc2)CC1OCC(C)(OC)OC.

What is the InChIKey of N-[1-[3-(2,2-dimethoxypropoxy)-4-ethynylpyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]-4-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzamide?

The InChIKey is IACNQZWSZRTYRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H45N5O5S/c1-8-23-18-37(19-28(23)42-21-32(4,40-6)41-7)30(39)26(17-22(2)3)33-29(38)25-11-9-24(10-12-25)27-20-43-31(34-27)36-15-13-35(5)14-16-36/h1,9-12,20,22-23,26,28H,13-19,21H2,2-7H3,(H,33,38).

What are the key properties of N-[1-[3-(2,2-dimethoxypropoxy)-4-ethynylpyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]-4-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzamide?

N-[1-[3-(2,2-dimethoxypropoxy)-4-ethynylpyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]-4-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzamide has a molecular weight of 611.81 g/mol, XLogP of 3.19, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[3-(2,2-dimethoxypropoxy)-4-ethynylpyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]-4-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzamide is sourced from PubChem (CID 91323332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).