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

C56H51N9O2S2 — CID 159781924

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

4-(4-methylpiperazin-1-yl)-N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)methyl]phenyl]benzamide;N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]-3-phenylbenzamide (PubChem CID 159781924) has the molecular formula C56H51N9O2S2 and a molecular weight of 946.22 g/mol. Its IUPAC name is 4-(4-methylpiperazin-1-yl)-N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)methyl]phenyl]benzamide;N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]-3-phenylbenzamide.

Molecular Properties

• Compound Name: 4-(4-methylpiperazin-1-yl)-N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)methyl]phenyl]benzamide;N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]-3-phenylbenzamide
• PubChem CID: 159781924
• Molecular Formula: C56H51N9O2S2
• Molecular Weight: 946.22 g/mol
• Exact Mass: 945.36
• IUPAC Name: 4-(4-methylpiperazin-1-yl)-N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)methyl]phenyl]benzamide;N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]-3-phenylbenzamide
• SMILES: Cc1ccc(NC(=O)c2ccc(N3CCN(C)CC3)cc2)cc1Cc1nc(-c2cccnc2)cs1.Cc1ccc(NC(=O)c2cccc(-c3ccccc3)c2)cc1Nc1nc(-c2cccnc2)cs1
• InChI: InChI=1S/C28H29N5OS.C28H22N4OS/c1-20-5-8-24(16-23(20)17-27-31-26(19-35-27)22-4-3-11-29-18-22)30-28(34)21-6-9-25(10-7-21)33-14-12-32(2)13-15-33;1-19-12-13-24(16-25(19)31-28-32-26(18-34-28)23-11-6-14-29-17-23)30-27(33)22-10-5-9-21(15-22)20-7-3-2-4-8-20/h3-11,16,18-19H,12-15,17H2,1-2H3,(H,30,34);2-18H,1H3,(H,30,33)(H,31,32)
• InChIKey: NHLUNMKCDOPUEN-UHFFFAOYSA-N
• XLogP: 12.28
• TPSA: 128.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	946.22
LogP ≤ 5	12.28
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

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

The IUPAC name of 4-(4-methylpiperazin-1-yl)-N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)methyl]phenyl]benzamide;N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]-3-phenylbenzamide (CID 159781924) is 4-(4-methylpiperazin-1-yl)-N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)methyl]phenyl]benzamide;N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]-3-phenylbenzamide.

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

The canonical SMILES for 4-(4-methylpiperazin-1-yl)-N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)methyl]phenyl]benzamide;N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]-3-phenylbenzamide is Cc1ccc(NC(=O)c2ccc(N3CCN(C)CC3)cc2)cc1Cc1nc(-c2cccnc2)cs1.Cc1ccc(NC(=O)c2cccc(-c3ccccc3)c2)cc1Nc1nc(-c2cccnc2)cs1.

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

The InChIKey is NHLUNMKCDOPUEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N5OS.C28H22N4OS/c1-20-5-8-24(16-23(20)17-27-31-26(19-35-27)22-4-3-11-29-18-22)30-28(34)21-6-9-25(10-7-21)33-14-12-32(2)13-15-33;1-19-12-13-24(16-25(19)31-28-32-26(18-34-28)23-11-6-14-29-17-23)30-27(33)22-10-5-9-21(15-22)20-7-3-2-4-8-20/h3-11,16,18-19H,12-15,17H2,1-2H3,(H,30,34);2-18H,1H3,(H,30,33)(H,31,32).

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

4-(4-methylpiperazin-1-yl)-N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)methyl]phenyl]benzamide;N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]-3-phenylbenzamide has a molecular weight of 946.22 g/mol, XLogP of 12.28, 12 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4-methylpiperazin-1-yl)-N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)methyl]phenyl]benzamide;N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]-3-phenylbenzamide is sourced from PubChem (CID 159781924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).