N-[5-[5-(4-acetylpiperazine-1-carbonyl)-4-methoxy-2-methylphenyl]sulfanyl-1,3-thiazol-2-yl]-4-[4-[3-(4-butylpiperazin-1-yl)propyl]piperazin-1-yl]benzamide

C40H56N8O4S2 — CID 168849862

About N-[5-[5-(4-acetylpiperazine-1-carbonyl)-4-methoxy-2-methylphenyl]sulfanyl-1,3-thiazol-2-yl]-4-[4-[3-(4-butylpiperazin-1-yl)propyl]piperazin-1-yl]benzamide

N-[5-[5-(4-acetylpiperazine-1-carbonyl)-4-methoxy-2-methylphenyl]sulfanyl-1,3-thiazol-2-yl]-4-[4-[3-(4-butylpiperazin-1-yl)propyl]piperazin-1-yl]benzamide (PubChem CID 168849862) has the molecular formula C40H56N8O4S2 and a molecular weight of 777.07 g/mol. Its IUPAC name is N-[5-[5-(4-acetylpiperazine-1-carbonyl)-4-methoxy-2-methylphenyl]sulfanyl-1,3-thiazol-2-yl]-4-[4-[3-(4-butylpiperazin-1-yl)propyl]piperazin-1-yl]benzamide.

Molecular Properties

• Compound Name: N-[5-[5-(4-acetylpiperazine-1-carbonyl)-4-methoxy-2-methylphenyl]sulfanyl-1,3-thiazol-2-yl]-4-[4-[3-(4-butylpiperazin-1-yl)propyl]piperazin-1-yl]benzamide
• PubChem CID: 168849862
• Molecular Formula: C40H56N8O4S2
• Molecular Weight: 777.07 g/mol
• Exact Mass: 776.39
• IUPAC Name: N-[5-[5-(4-acetylpiperazine-1-carbonyl)-4-methoxy-2-methylphenyl]sulfanyl-1,3-thiazol-2-yl]-4-[4-[3-(4-butylpiperazin-1-yl)propyl]piperazin-1-yl]benzamide
• SMILES: CCCCN1CCN(CCCN2CCN(c3ccc(C(=O)Nc4ncc(Sc5cc(C(=O)N6CCN(C(C)=O)CC6)c(OC)cc5C)s4)cc3)CC2)CC1
• InChI: InChI=1S/C40H56N8O4S2/c1-5-6-12-43-15-17-44(18-16-43)13-7-14-45-19-21-47(22-20-45)33-10-8-32(9-11-33)38(50)42-40-41-29-37(54-40)53-36-28-34(35(52-4)27-30(36)2)39(51)48-25-23-46(24-26-48)31(3)49/h8-11,27-29H,5-7,12-26H2,1-4H3,(H,41,42,50)
• InChIKey: OLLKSFOEGDRXAE-UHFFFAOYSA-N
• XLogP: 5.10
• TPSA: 104.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	777.07
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of N-[5-[5-(4-acetylpiperazine-1-carbonyl)-4-methoxy-2-methylphenyl]sulfanyl-1,3-thiazol-2-yl]-4-[4-[3-(4-butylpiperazin-1-yl)propyl]piperazin-1-yl]benzamide?

The IUPAC name of N-[5-[5-(4-acetylpiperazine-1-carbonyl)-4-methoxy-2-methylphenyl]sulfanyl-1,3-thiazol-2-yl]-4-[4-[3-(4-butylpiperazin-1-yl)propyl]piperazin-1-yl]benzamide (CID 168849862) is N-[5-[5-(4-acetylpiperazine-1-carbonyl)-4-methoxy-2-methylphenyl]sulfanyl-1,3-thiazol-2-yl]-4-[4-[3-(4-butylpiperazin-1-yl)propyl]piperazin-1-yl]benzamide.

What is the SMILES notation for N-[5-[5-(4-acetylpiperazine-1-carbonyl)-4-methoxy-2-methylphenyl]sulfanyl-1,3-thiazol-2-yl]-4-[4-[3-(4-butylpiperazin-1-yl)propyl]piperazin-1-yl]benzamide?

The canonical SMILES for N-[5-[5-(4-acetylpiperazine-1-carbonyl)-4-methoxy-2-methylphenyl]sulfanyl-1,3-thiazol-2-yl]-4-[4-[3-(4-butylpiperazin-1-yl)propyl]piperazin-1-yl]benzamide is CCCCN1CCN(CCCN2CCN(c3ccc(C(=O)Nc4ncc(Sc5cc(C(=O)N6CCN(C(C)=O)CC6)c(OC)cc5C)s4)cc3)CC2)CC1.

What is the InChIKey of N-[5-[5-(4-acetylpiperazine-1-carbonyl)-4-methoxy-2-methylphenyl]sulfanyl-1,3-thiazol-2-yl]-4-[4-[3-(4-butylpiperazin-1-yl)propyl]piperazin-1-yl]benzamide?

The InChIKey is OLLKSFOEGDRXAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H56N8O4S2/c1-5-6-12-43-15-17-44(18-16-43)13-7-14-45-19-21-47(22-20-45)33-10-8-32(9-11-33)38(50)42-40-41-29-37(54-40)53-36-28-34(35(52-4)27-30(36)2)39(51)48-25-23-46(24-26-48)31(3)49/h8-11,27-29H,5-7,12-26H2,1-4H3,(H,41,42,50).

What are the key properties of N-[5-[5-(4-acetylpiperazine-1-carbonyl)-4-methoxy-2-methylphenyl]sulfanyl-1,3-thiazol-2-yl]-4-[4-[3-(4-butylpiperazin-1-yl)propyl]piperazin-1-yl]benzamide?

N-[5-[5-(4-acetylpiperazine-1-carbonyl)-4-methoxy-2-methylphenyl]sulfanyl-1,3-thiazol-2-yl]-4-[4-[3-(4-butylpiperazin-1-yl)propyl]piperazin-1-yl]benzamide has a molecular weight of 777.07 g/mol, XLogP of 5.10, 14 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[5-(4-acetylpiperazine-1-carbonyl)-4-methoxy-2-methylphenyl]sulfanyl-1,3-thiazol-2-yl]-4-[4-[3-(4-butylpiperazin-1-yl)propyl]piperazin-1-yl]benzamide is sourced from PubChem (CID 168849862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).