N-[5-[[3-(4-acetylpiperazine-1-carbonyl)-4,5-dimethylphenyl]methylsulfanyl]-1,3-thiazol-2-yl]-4-[[(1-hydroxy-3,3-dimethylbutan-2-yl)amino]methyl]benzamide

C33H43N5O4S2 — CID 20635395

About N-[5-[[3-(4-acetylpiperazine-1-carbonyl)-4,5-dimethylphenyl]methylsulfanyl]-1,3-thiazol-2-yl]-4-[[(1-hydroxy-3,3-dimethylbutan-2-yl)amino]methyl]benzamide

N-[5-[[3-(4-acetylpiperazine-1-carbonyl)-4,5-dimethylphenyl]methylsulfanyl]-1,3-thiazol-2-yl]-4-[[(1-hydroxy-3,3-dimethylbutan-2-yl)amino]methyl]benzamide (PubChem CID 20635395) has the molecular formula C33H43N5O4S2 and a molecular weight of 637.87 g/mol. Its IUPAC name is N-[5-[[3-(4-acetylpiperazine-1-carbonyl)-4,5-dimethylphenyl]methylsulfanyl]-1,3-thiazol-2-yl]-4-[[(1-hydroxy-3,3-dimethylbutan-2-yl)amino]methyl]benzamide.

Molecular Properties

• Compound Name: N-[5-[[3-(4-acetylpiperazine-1-carbonyl)-4,5-dimethylphenyl]methylsulfanyl]-1,3-thiazol-2-yl]-4-[[(1-hydroxy-3,3-dimethylbutan-2-yl)amino]methyl]benzamide
• PubChem CID: 20635395
• Molecular Formula: C33H43N5O4S2
• Molecular Weight: 637.87 g/mol
• Exact Mass: 637.28
• IUPAC Name: N-[5-[[3-(4-acetylpiperazine-1-carbonyl)-4,5-dimethylphenyl]methylsulfanyl]-1,3-thiazol-2-yl]-4-[[(1-hydroxy-3,3-dimethylbutan-2-yl)amino]methyl]benzamide
• SMILES: CC(=O)N1CCN(C(=O)c2cc(CSc3cnc(NC(=O)c4ccc(CNC(CO)C(C)(C)C)cc4)s3)cc(C)c2C)CC1
• InChI: InChI=1S/C33H43N5O4S2/c1-21-15-25(16-27(22(21)2)31(42)38-13-11-37(12-14-38)23(3)40)20-43-29-18-35-32(44-29)36-30(41)26-9-7-24(8-10-26)17-34-28(19-39)33(4,5)6/h7-10,15-16,18,28,34,39H,11-14,17,19-20H2,1-6H3,(H,35,36,41)
• InChIKey: GQGZYLOLZBVYOG-UHFFFAOYSA-N
• XLogP: 5.11
• TPSA: 114.87 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	637.87
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[5-[[3-(4-acetylpiperazine-1-carbonyl)-4,5-dimethylphenyl]methylsulfanyl]-1,3-thiazol-2-yl]-4-[[(1-hydroxy-3,3-dimethylbutan-2-yl)amino]methyl]benzamide?

The IUPAC name of N-[5-[[3-(4-acetylpiperazine-1-carbonyl)-4,5-dimethylphenyl]methylsulfanyl]-1,3-thiazol-2-yl]-4-[[(1-hydroxy-3,3-dimethylbutan-2-yl)amino]methyl]benzamide (CID 20635395) is N-[5-[[3-(4-acetylpiperazine-1-carbonyl)-4,5-dimethylphenyl]methylsulfanyl]-1,3-thiazol-2-yl]-4-[[(1-hydroxy-3,3-dimethylbutan-2-yl)amino]methyl]benzamide.

What is the SMILES notation for N-[5-[[3-(4-acetylpiperazine-1-carbonyl)-4,5-dimethylphenyl]methylsulfanyl]-1,3-thiazol-2-yl]-4-[[(1-hydroxy-3,3-dimethylbutan-2-yl)amino]methyl]benzamide?

The canonical SMILES for N-[5-[[3-(4-acetylpiperazine-1-carbonyl)-4,5-dimethylphenyl]methylsulfanyl]-1,3-thiazol-2-yl]-4-[[(1-hydroxy-3,3-dimethylbutan-2-yl)amino]methyl]benzamide is CC(=O)N1CCN(C(=O)c2cc(CSc3cnc(NC(=O)c4ccc(CNC(CO)C(C)(C)C)cc4)s3)cc(C)c2C)CC1.

What is the InChIKey of N-[5-[[3-(4-acetylpiperazine-1-carbonyl)-4,5-dimethylphenyl]methylsulfanyl]-1,3-thiazol-2-yl]-4-[[(1-hydroxy-3,3-dimethylbutan-2-yl)amino]methyl]benzamide?

The InChIKey is GQGZYLOLZBVYOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H43N5O4S2/c1-21-15-25(16-27(22(21)2)31(42)38-13-11-37(12-14-38)23(3)40)20-43-29-18-35-32(44-29)36-30(41)26-9-7-24(8-10-26)17-34-28(19-39)33(4,5)6/h7-10,15-16,18,28,34,39H,11-14,17,19-20H2,1-6H3,(H,35,36,41).

What are the key properties of N-[5-[[3-(4-acetylpiperazine-1-carbonyl)-4,5-dimethylphenyl]methylsulfanyl]-1,3-thiazol-2-yl]-4-[[(1-hydroxy-3,3-dimethylbutan-2-yl)amino]methyl]benzamide?

N-[5-[[3-(4-acetylpiperazine-1-carbonyl)-4,5-dimethylphenyl]methylsulfanyl]-1,3-thiazol-2-yl]-4-[[(1-hydroxy-3,3-dimethylbutan-2-yl)amino]methyl]benzamide has a molecular weight of 637.87 g/mol, XLogP of 5.11, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[[3-(4-acetylpiperazine-1-carbonyl)-4,5-dimethylphenyl]methylsulfanyl]-1,3-thiazol-2-yl]-4-[[(1-hydroxy-3,3-dimethylbutan-2-yl)amino]methyl]benzamide is sourced from PubChem (CID 20635395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).