3-iodo-4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)methyl]phenyl]benzamide;N-[4-methyl-3-[[4-(5-methyl-3-pyridinyl)-1,3-thiazol-2-yl]amino]phenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide;N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]-4-[[[4-(trifluoromethyl)phenyl]carbamoylamino]methyl]benzamide

C89H87F3IN17O4S3 — CID 87969987

About 3-iodo-4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)methyl]phenyl]benzamide;N-[4-methyl-3-[[4-(5-methyl-3-pyridinyl)-1,3-thiazol-2-yl]amino]phenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide;N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]-4-[[[4-(trifluoromethyl)phenyl]carbamoylamino]methyl]benzamide

3-iodo-4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)methyl]phenyl]benzamide;N-[4-methyl-3-[[4-(5-methyl-3-pyridinyl)-1,3-thiazol-2-yl]amino]phenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide;N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]-4-[[[4-(trifluoromethyl)phenyl]carbamoylamino]methyl]benzamide (PubChem CID 87969987) has the molecular formula C89H87F3IN17O4S3 and a molecular weight of 1738.89 g/mol. Its IUPAC name is 3-iodo-4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)methyl]phenyl]benzamide;N-[4-methyl-3-[[4-(5-methyl-3-pyridinyl)-1,3-thiazol-2-yl]amino]phenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide;N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]-4-[[[4-(trifluoromethyl)phenyl]carbamoylamino]methyl]benzamide.

Molecular Properties

• Compound Name: 3-iodo-4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)methyl]phenyl]benzamide;N-[4-methyl-3-[[4-(5-methyl-3-pyridinyl)-1,3-thiazol-2-yl]amino]phenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide;N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]-4-[[[4-(trifluoromethyl)phenyl]carbamoylamino]methyl]benzamide
• PubChem CID: 87969987
• Molecular Formula: C89H87F3IN17O4S3
• Molecular Weight: 1738.89 g/mol
• Exact Mass: 1737.53
• IUPAC Name: 3-iodo-4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)methyl]phenyl]benzamide;N-[4-methyl-3-[[4-(5-methyl-3-pyridinyl)-1,3-thiazol-2-yl]amino]phenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide;N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]-4-[[[4-(trifluoromethyl)phenyl]carbamoylamino]methyl]benzamide
• SMILES: Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)c(I)c2)cc1Cc1nc(-c2cccnc2)cs1.Cc1ccc(NC(=O)c2ccc(CNC(=O)Nc3ccc(C(F)(F)F)cc3)cc2)cc1Nc1nc(-c2cccnc2)cs1.Cc1cncc(-c2csc(Nc3cc(NC(=O)c4ccc(CN5CCN(C)CC5)cc4)ccc3C)n2)c1
• InChI: InChI=1S/C31H25F3N6O2S.C29H30IN5OS.C29H32N6OS/c1-19-4-11-25(15-26(19)39-30-40-27(18-43-30)22-3-2-14-35-17-22)37-28(41)21-7-5-20(6-8-21)16-36-29(42)38-24-12-9-23(10-13-24)31(32,33)34;1-20-5-8-25(14-24(20)16-28-33-27(19-37-28)22-4-3-9-31-17-22)32-29(36)21-6-7-23(26(30)15-21)18-35-12-10-34(2)11-13-35;1-20-14-24(17-30-16-20)27-19-37-29(33-27)32-26-15-25(9-4-21(26)2)31-28(36)23-7-5-22(6-8-23)18-35-12-10-34(3)11-13-35/h2-15,17-18H,16H2,1H3,(H,37,41)(H,39,40)(H2,36,38,42);3-9,14-15,17,19H,10-13,16,18H2,1-2H3,(H,32,36);4-9,14-17,19H,10-13,18H2,1-3H3,(H,31,36)(H,32,33)
• InChIKey: CVAWWWFXAYYOAY-UHFFFAOYSA-N
• XLogP: 19.12
• TPSA: 242.79 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 19
• Rotatable Bonds: 22
• Heavy Atoms: 117
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1738.89
LogP ≤ 5	19.12
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-iodo-4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)methyl]phenyl]benzamide;N-[4-methyl-3-[[4-(5-methyl-3-pyridinyl)-1,3-thiazol-2-yl]amino]phenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide;N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]-4-[[[4-(trifluoromethyl)phenyl]carbamoylamino]methyl]benzamide?

The IUPAC name of 3-iodo-4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)methyl]phenyl]benzamide;N-[4-methyl-3-[[4-(5-methyl-3-pyridinyl)-1,3-thiazol-2-yl]amino]phenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide;N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]-4-[[[4-(trifluoromethyl)phenyl]carbamoylamino]methyl]benzamide (CID 87969987) is 3-iodo-4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)methyl]phenyl]benzamide;N-[4-methyl-3-[[4-(5-methyl-3-pyridinyl)-1,3-thiazol-2-yl]amino]phenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide;N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]-4-[[[4-(trifluoromethyl)phenyl]carbamoylamino]methyl]benzamide.

What is the SMILES notation for 3-iodo-4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)methyl]phenyl]benzamide;N-[4-methyl-3-[[4-(5-methyl-3-pyridinyl)-1,3-thiazol-2-yl]amino]phenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide;N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]-4-[[[4-(trifluoromethyl)phenyl]carbamoylamino]methyl]benzamide?

The canonical SMILES for 3-iodo-4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)methyl]phenyl]benzamide;N-[4-methyl-3-[[4-(5-methyl-3-pyridinyl)-1,3-thiazol-2-yl]amino]phenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide;N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]-4-[[[4-(trifluoromethyl)phenyl]carbamoylamino]methyl]benzamide is Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)c(I)c2)cc1Cc1nc(-c2cccnc2)cs1.Cc1ccc(NC(=O)c2ccc(CNC(=O)Nc3ccc(C(F)(F)F)cc3)cc2)cc1Nc1nc(-c2cccnc2)cs1.Cc1cncc(-c2csc(Nc3cc(NC(=O)c4ccc(CN5CCN(C)CC5)cc4)ccc3C)n2)c1.

What is the InChIKey of 3-iodo-4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)methyl]phenyl]benzamide;N-[4-methyl-3-[[4-(5-methyl-3-pyridinyl)-1,3-thiazol-2-yl]amino]phenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide;N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]-4-[[[4-(trifluoromethyl)phenyl]carbamoylamino]methyl]benzamide?

The InChIKey is CVAWWWFXAYYOAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H25F3N6O2S.C29H30IN5OS.C29H32N6OS/c1-19-4-11-25(15-26(19)39-30-40-27(18-43-30)22-3-2-14-35-17-22)37-28(41)21-7-5-20(6-8-21)16-36-29(42)38-24-12-9-23(10-13-24)31(32,33)34;1-20-5-8-25(14-24(20)16-28-33-27(19-37-28)22-4-3-9-31-17-22)32-29(36)21-6-7-23(26(30)15-21)18-35-12-10-34(2)11-13-35;1-20-14-24(17-30-16-20)27-19-37-29(33-27)32-26-15-25(9-4-21(26)2)31-28(36)23-7-5-22(6-8-23)18-35-12-10-34(3)11-13-35/h2-15,17-18H,16H2,1H3,(H,37,41)(H,39,40)(H2,36,38,42);3-9,14-15,17,19H,10-13,16,18H2,1-2H3,(H,32,36);4-9,14-17,19H,10-13,18H2,1-3H3,(H,31,36)(H,32,33).

What are the key properties of 3-iodo-4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)methyl]phenyl]benzamide;N-[4-methyl-3-[[4-(5-methyl-3-pyridinyl)-1,3-thiazol-2-yl]amino]phenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide;N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]-4-[[[4-(trifluoromethyl)phenyl]carbamoylamino]methyl]benzamide?

3-iodo-4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)methyl]phenyl]benzamide;N-[4-methyl-3-[[4-(5-methyl-3-pyridinyl)-1,3-thiazol-2-yl]amino]phenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide;N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]-4-[[[4-(trifluoromethyl)phenyl]carbamoylamino]methyl]benzamide has a molecular weight of 1738.89 g/mol, XLogP of 19.12, 22 rotatable bonds, 7 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 3-iodo-4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)methyl]phenyl]benzamide;N-[4-methyl-3-[[4-(5-methyl-3-pyridinyl)-1,3-thiazol-2-yl]amino]phenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide;N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]-4-[[[4-(trifluoromethyl)phenyl]carbamoylamino]methyl]benzamide is sourced from PubChem (CID 87969987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).