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

C32H41N5O4S2 — CID 20635396

About N-[5-[[3-(4-acetylpiperazine-1-carbonyl)-4,5-dimethylphenyl]methylsulfanyl]-1,3-thiazol-2-yl]-4-[[(1-hydroxy-3-methylbutan-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-methylbutan-2-yl)amino]methyl]benzamide (PubChem CID 20635396) has the molecular formula C32H41N5O4S2 and a molecular weight of 623.85 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-methylbutan-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-methylbutan-2-yl)amino]methyl]benzamide
• PubChem CID: 20635396
• Molecular Formula: C32H41N5O4S2
• Molecular Weight: 623.85 g/mol
• Exact Mass: 623.26
• IUPAC Name: N-[5-[[3-(4-acetylpiperazine-1-carbonyl)-4,5-dimethylphenyl]methylsulfanyl]-1,3-thiazol-2-yl]-4-[[(1-hydroxy-3-methylbutan-2-yl)amino]methyl]benzamide
• SMILES: CC(=O)N1CCN(C(=O)c2cc(CSc3cnc(NC(=O)c4ccc(CNC(CO)C(C)C)cc4)s3)cc(C)c2C)CC1
• InChI: InChI=1S/C32H41N5O4S2/c1-20(2)28(18-38)33-16-24-6-8-26(9-7-24)30(40)35-32-34-17-29(43-32)42-19-25-14-21(3)22(4)27(15-25)31(41)37-12-10-36(11-13-37)23(5)39/h6-9,14-15,17,20,28,33,38H,10-13,16,18-19H2,1-5H3,(H,34,35,40)
• InChIKey: SRTIAXHDTNPJGI-UHFFFAOYSA-N
• XLogP: 4.72
• TPSA: 114.87 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	623.85
LogP ≤ 5	4.72
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-methylbutan-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-methylbutan-2-yl)amino]methyl]benzamide (CID 20635396) is N-[5-[[3-(4-acetylpiperazine-1-carbonyl)-4,5-dimethylphenyl]methylsulfanyl]-1,3-thiazol-2-yl]-4-[[(1-hydroxy-3-methylbutan-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-methylbutan-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-methylbutan-2-yl)amino]methyl]benzamide is CC(=O)N1CCN(C(=O)c2cc(CSc3cnc(NC(=O)c4ccc(CNC(CO)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-methylbutan-2-yl)amino]methyl]benzamide?

The InChIKey is SRTIAXHDTNPJGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H41N5O4S2/c1-20(2)28(18-38)33-16-24-6-8-26(9-7-24)30(40)35-32-34-17-29(43-32)42-19-25-14-21(3)22(4)27(15-25)31(41)37-12-10-36(11-13-37)23(5)39/h6-9,14-15,17,20,28,33,38H,10-13,16,18-19H2,1-5H3,(H,34,35,40).

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-methylbutan-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-methylbutan-2-yl)amino]methyl]benzamide has a molecular weight of 623.85 g/mol, XLogP of 4.72, 11 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-methylbutan-2-yl)amino]methyl]benzamide is sourced from PubChem (CID 20635396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).