4-amino-N-[2-[[4-[3-[1-(oxan-4-yl)pyrazol-3-yl]phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]benzamide

C26H26N6O3S — CID 155792335

About 4-amino-N-[2-[[4-[3-[1-(oxan-4-yl)pyrazol-3-yl]phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]benzamide

4-amino-N-[2-[[4-[3-[1-(oxan-4-yl)pyrazol-3-yl]phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]benzamide (PubChem CID 155792335) has the molecular formula C26H26N6O3S and a molecular weight of 502.60 g/mol. Its IUPAC name is 4-amino-N-[2-[[4-[3-[1-(oxan-4-yl)pyrazol-3-yl]phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]benzamide.

Molecular Properties

• Compound Name: 4-amino-N-[2-[[4-[3-[1-(oxan-4-yl)pyrazol-3-yl]phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]benzamide
• PubChem CID: 155792335
• Molecular Formula: C26H26N6O3S
• Molecular Weight: 502.60 g/mol
• Exact Mass: 502.18
• IUPAC Name: 4-amino-N-[2-[[4-[3-[1-(oxan-4-yl)pyrazol-3-yl]phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]benzamide
• SMILES: Nc1ccc(C(=O)NCC(=O)Nc2nc(-c3cccc(-c4ccn(C5CCOCC5)n4)c3)cs2)cc1
• InChI: InChI=1S/C26H26N6O3S/c27-20-6-4-17(5-7-20)25(34)28-15-24(33)30-26-29-23(16-36-26)19-3-1-2-18(14-19)22-8-11-32(31-22)21-9-12-35-13-10-21/h1-8,11,14,16,21H,9-10,12-13,15,27H2,(H,28,34)(H,29,30,33)
• InChIKey: WVHHMPNXLMPKJV-UHFFFAOYSA-N
• XLogP: 3.98
• TPSA: 124.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.60
LogP ≤ 5	3.98
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[2-[[4-[3-[1-(oxan-4-yl)pyrazol-3-yl]phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]benzamide?

The IUPAC name of 4-amino-N-[2-[[4-[3-[1-(oxan-4-yl)pyrazol-3-yl]phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]benzamide (CID 155792335) is 4-amino-N-[2-[[4-[3-[1-(oxan-4-yl)pyrazol-3-yl]phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]benzamide.

What is the SMILES notation for 4-amino-N-[2-[[4-[3-[1-(oxan-4-yl)pyrazol-3-yl]phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]benzamide?

The canonical SMILES for 4-amino-N-[2-[[4-[3-[1-(oxan-4-yl)pyrazol-3-yl]phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]benzamide is Nc1ccc(C(=O)NCC(=O)Nc2nc(-c3cccc(-c4ccn(C5CCOCC5)n4)c3)cs2)cc1.

What is the InChIKey of 4-amino-N-[2-[[4-[3-[1-(oxan-4-yl)pyrazol-3-yl]phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]benzamide?

The InChIKey is WVHHMPNXLMPKJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N6O3S/c27-20-6-4-17(5-7-20)25(34)28-15-24(33)30-26-29-23(16-36-26)19-3-1-2-18(14-19)22-8-11-32(31-22)21-9-12-35-13-10-21/h1-8,11,14,16,21H,9-10,12-13,15,27H2,(H,28,34)(H,29,30,33).

What are the key properties of 4-amino-N-[2-[[4-[3-[1-(oxan-4-yl)pyrazol-3-yl]phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]benzamide?

4-amino-N-[2-[[4-[3-[1-(oxan-4-yl)pyrazol-3-yl]phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]benzamide has a molecular weight of 502.60 g/mol, XLogP of 3.98, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-N-[2-[[4-[3-[1-(oxan-4-yl)pyrazol-3-yl]phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]benzamide is sourced from PubChem (CID 155792335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).