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

C28H30N6OS — CID 59279401

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

4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]benzamide (PubChem CID 59279401) has the molecular formula C28H30N6OS and a molecular weight of 498.66 g/mol. Its IUPAC name is 4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]benzamide.

Molecular Properties

• Compound Name: 4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]benzamide
• PubChem CID: 59279401
• Molecular Formula: C28H30N6OS
• Molecular Weight: 498.66 g/mol
• Exact Mass: 498.22
• IUPAC Name: 4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]benzamide
• SMILES: Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)cc2)cc1Nc1nc(-c2cccnc2)cs1
• InChI: InChI=1S/C28H30N6OS/c1-20-5-8-22(16-25(20)31-28-32-26(19-36-28)23-4-3-11-29-17-23)27(35)30-24-9-6-21(7-10-24)18-34-14-12-33(2)13-15-34/h3-11,16-17,19H,12-15,18H2,1-2H3,(H,30,35)(H,31,32)
• InChIKey: AYERUJDTJBEIQL-UHFFFAOYSA-N
• XLogP: 5.26
• TPSA: 73.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.66
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]benzamide?

The IUPAC name of 4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]benzamide (CID 59279401) is 4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]benzamide.

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

The canonical SMILES for 4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]benzamide is Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)cc2)cc1Nc1nc(-c2cccnc2)cs1.

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

The InChIKey is AYERUJDTJBEIQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N6OS/c1-20-5-8-22(16-25(20)31-28-32-26(19-36-28)23-4-3-11-29-17-23)27(35)30-24-9-6-21(7-10-24)18-34-14-12-33(2)13-15-34/h3-11,16-17,19H,12-15,18H2,1-2H3,(H,30,35)(H,31,32).

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

4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]benzamide has a molecular weight of 498.66 g/mol, XLogP of 5.26, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]benzamide is sourced from PubChem (CID 59279401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).