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

C26H27N7O3S — CID 155792312

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

4-amino-N-[2-[[4-[3-[1-[2-methyl-1-(methylamino)-1-oxopropan-2-yl]pyrazol-3-yl]phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]benzamide (PubChem CID 155792312) has the molecular formula C26H27N7O3S and a molecular weight of 517.62 g/mol. Its IUPAC name is 4-amino-N-[2-[[4-[3-[1-[2-methyl-1-(methylamino)-1-oxopropan-2-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-[2-methyl-1-(methylamino)-1-oxopropan-2-yl]pyrazol-3-yl]phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]benzamide
• PubChem CID: 155792312
• Molecular Formula: C26H27N7O3S
• Molecular Weight: 517.62 g/mol
• Exact Mass: 517.19
• IUPAC Name: 4-amino-N-[2-[[4-[3-[1-[2-methyl-1-(methylamino)-1-oxopropan-2-yl]pyrazol-3-yl]phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]benzamide
• SMILES: CNC(=O)C(C)(C)n1ccc(-c2cccc(-c3csc(NC(=O)CNC(=O)c4ccc(N)cc4)n3)c2)n1
• InChI: InChI=1S/C26H27N7O3S/c1-26(2,24(36)28-3)33-12-11-20(32-33)17-5-4-6-18(13-17)21-15-37-25(30-21)31-22(34)14-29-23(35)16-7-9-19(27)10-8-16/h4-13,15H,14,27H2,1-3H3,(H,28,36)(H,29,35)(H,30,31,34)
• InChIKey: IATHMMJPIDHZCZ-UHFFFAOYSA-N
• XLogP: 3.11
• TPSA: 144.03 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.62
LogP ≤ 5	3.11
H-Bond Donors ≤ 5	4
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-[2-methyl-1-(methylamino)-1-oxopropan-2-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-[2-methyl-1-(methylamino)-1-oxopropan-2-yl]pyrazol-3-yl]phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]benzamide (CID 155792312) is 4-amino-N-[2-[[4-[3-[1-[2-methyl-1-(methylamino)-1-oxopropan-2-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-[2-methyl-1-(methylamino)-1-oxopropan-2-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-[2-methyl-1-(methylamino)-1-oxopropan-2-yl]pyrazol-3-yl]phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]benzamide is CNC(=O)C(C)(C)n1ccc(-c2cccc(-c3csc(NC(=O)CNC(=O)c4ccc(N)cc4)n3)c2)n1.

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

The InChIKey is IATHMMJPIDHZCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N7O3S/c1-26(2,24(36)28-3)33-12-11-20(32-33)17-5-4-6-18(13-17)21-15-37-25(30-21)31-22(34)14-29-23(35)16-7-9-19(27)10-8-16/h4-13,15H,14,27H2,1-3H3,(H,28,36)(H,29,35)(H,30,31,34).

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

4-amino-N-[2-[[4-[3-[1-[2-methyl-1-(methylamino)-1-oxopropan-2-yl]pyrazol-3-yl]phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]benzamide has a molecular weight of 517.62 g/mol, XLogP of 3.11, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-N-[2-[[4-[3-[1-[2-methyl-1-(methylamino)-1-oxopropan-2-yl]pyrazol-3-yl]phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]benzamide is sourced from PubChem (CID 155792312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).