N-[5-[[3-(4-acetylpiperazine-1-carbonyl)-4,5-dimethylphenyl]methylsulfanyl]-1,3-thiazol-2-yl]-4-[(2-bicyclo[2.2.1]heptanylamino)methyl]benzamide

C34H41N5O3S2 — CID 20635403

About N-[5-[[3-(4-acetylpiperazine-1-carbonyl)-4,5-dimethylphenyl]methylsulfanyl]-1,3-thiazol-2-yl]-4-[(2-bicyclo[2.2.1]heptanylamino)methyl]benzamide

N-[5-[[3-(4-acetylpiperazine-1-carbonyl)-4,5-dimethylphenyl]methylsulfanyl]-1,3-thiazol-2-yl]-4-[(2-bicyclo[2.2.1]heptanylamino)methyl]benzamide (PubChem CID 20635403) has the molecular formula C34H41N5O3S2 and a molecular weight of 631.87 g/mol. Its IUPAC name is N-[5-[[3-(4-acetylpiperazine-1-carbonyl)-4,5-dimethylphenyl]methylsulfanyl]-1,3-thiazol-2-yl]-4-[(2-bicyclo[2.2.1]heptanylamino)methyl]benzamide.

Molecular Properties

• Compound Name: N-[5-[[3-(4-acetylpiperazine-1-carbonyl)-4,5-dimethylphenyl]methylsulfanyl]-1,3-thiazol-2-yl]-4-[(2-bicyclo[2.2.1]heptanylamino)methyl]benzamide
• PubChem CID: 20635403
• Molecular Formula: C34H41N5O3S2
• Molecular Weight: 631.87 g/mol
• Exact Mass: 631.27
• IUPAC Name: N-[5-[[3-(4-acetylpiperazine-1-carbonyl)-4,5-dimethylphenyl]methylsulfanyl]-1,3-thiazol-2-yl]-4-[(2-bicyclo[2.2.1]heptanylamino)methyl]benzamide
• SMILES: CC(=O)N1CCN(C(=O)c2cc(CSc3cnc(NC(=O)c4ccc(CNC5CC6CCC5C6)cc4)s3)cc(C)c2C)CC1
• InChI: InChI=1S/C34H41N5O3S2/c1-21-14-26(16-29(22(21)2)33(42)39-12-10-38(11-13-39)23(3)40)20-43-31-19-36-34(44-31)37-32(41)27-7-4-24(5-8-27)18-35-30-17-25-6-9-28(30)15-25/h4-5,7-8,14,16,19,25,28,30,35H,6,9-13,15,17-18,20H2,1-3H3,(H,36,37,41)
• InChIKey: FSNWFALMBPTCDE-UHFFFAOYSA-N
• XLogP: 5.89
• TPSA: 94.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	631.87
LogP ≤ 5	5.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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-[(2-bicyclo[2.2.1]heptanylamino)methyl]benzamide?

The IUPAC name of N-[5-[[3-(4-acetylpiperazine-1-carbonyl)-4,5-dimethylphenyl]methylsulfanyl]-1,3-thiazol-2-yl]-4-[(2-bicyclo[2.2.1]heptanylamino)methyl]benzamide (CID 20635403) is N-[5-[[3-(4-acetylpiperazine-1-carbonyl)-4,5-dimethylphenyl]methylsulfanyl]-1,3-thiazol-2-yl]-4-[(2-bicyclo[2.2.1]heptanylamino)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-[(2-bicyclo[2.2.1]heptanylamino)methyl]benzamide?

The canonical SMILES for N-[5-[[3-(4-acetylpiperazine-1-carbonyl)-4,5-dimethylphenyl]methylsulfanyl]-1,3-thiazol-2-yl]-4-[(2-bicyclo[2.2.1]heptanylamino)methyl]benzamide is CC(=O)N1CCN(C(=O)c2cc(CSc3cnc(NC(=O)c4ccc(CNC5CC6CCC5C6)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-[(2-bicyclo[2.2.1]heptanylamino)methyl]benzamide?

The InChIKey is FSNWFALMBPTCDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H41N5O3S2/c1-21-14-26(16-29(22(21)2)33(42)39-12-10-38(11-13-39)23(3)40)20-43-31-19-36-34(44-31)37-32(41)27-7-4-24(5-8-27)18-35-30-17-25-6-9-28(30)15-25/h4-5,7-8,14,16,19,25,28,30,35H,6,9-13,15,17-18,20H2,1-3H3,(H,36,37,41).

What are the key properties of N-[5-[[3-(4-acetylpiperazine-1-carbonyl)-4,5-dimethylphenyl]methylsulfanyl]-1,3-thiazol-2-yl]-4-[(2-bicyclo[2.2.1]heptanylamino)methyl]benzamide?

N-[5-[[3-(4-acetylpiperazine-1-carbonyl)-4,5-dimethylphenyl]methylsulfanyl]-1,3-thiazol-2-yl]-4-[(2-bicyclo[2.2.1]heptanylamino)methyl]benzamide has a molecular weight of 631.87 g/mol, XLogP of 5.89, 9 rotatable bonds, 2 hydrogen bond donors, and 7 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-[(2-bicyclo[2.2.1]heptanylamino)methyl]benzamide is sourced from PubChem (CID 20635403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).