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

C28H29N7O2S — CID 155792349

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

4-amino-N-[2-[[4-[3-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]benzamide (PubChem CID 155792349) has the molecular formula C28H29N7O2S and a molecular weight of 527.65 g/mol. Its IUPAC name is 4-amino-N-[2-[[4-[3-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]benzamide.

Molecular Properties

• Compound Name: 4-amino-N-[2-[[4-[3-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]benzamide
• PubChem CID: 155792349
• Molecular Formula: C28H29N7O2S
• Molecular Weight: 527.65 g/mol
• Exact Mass: 527.21
• IUPAC Name: 4-amino-N-[2-[[4-[3-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]benzamide
• SMILES: CN1CCN(c2cc(-c3cccc(-c4csc(NC(=O)CNC(=O)c5ccc(N)cc5)n4)c3)ccn2)CC1
• InChI: InChI=1S/C28H29N7O2S/c1-34-11-13-35(14-12-34)25-16-21(9-10-30-25)20-3-2-4-22(15-20)24-18-38-28(32-24)33-26(36)17-31-27(37)19-5-7-23(29)8-6-19/h2-10,15-16,18H,11-14,17,29H2,1H3,(H,31,37)(H,32,33,36)
• InChIKey: GFIWRDHJMPZYGH-UHFFFAOYSA-N
• XLogP: 3.57
• TPSA: 116.48 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.65
LogP ≤ 5	3.57
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-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]benzamide?

The IUPAC name of 4-amino-N-[2-[[4-[3-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]benzamide (CID 155792349) is 4-amino-N-[2-[[4-[3-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]benzamide.

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

The canonical SMILES for 4-amino-N-[2-[[4-[3-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]benzamide is CN1CCN(c2cc(-c3cccc(-c4csc(NC(=O)CNC(=O)c5ccc(N)cc5)n4)c3)ccn2)CC1.

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

The InChIKey is GFIWRDHJMPZYGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N7O2S/c1-34-11-13-35(14-12-34)25-16-21(9-10-30-25)20-3-2-4-22(15-20)24-18-38-28(32-24)33-26(36)17-31-27(37)19-5-7-23(29)8-6-19/h2-10,15-16,18H,11-14,17,29H2,1H3,(H,31,37)(H,32,33,36).

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

4-amino-N-[2-[[4-[3-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]benzamide has a molecular weight of 527.65 g/mol, XLogP of 3.57, 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-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]benzamide is sourced from PubChem (CID 155792349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).