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

C30H36N6O4S2 — CID 168849856

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

N-[5-[5-(4-acetylpiperazine-1-carbonyl)-4-methoxy-2-methylphenyl]sulfanyl-1,3-thiazol-2-yl]-4-(4-methylpiperazin-1-yl)benzamide (PubChem CID 168849856) has the molecular formula C30H36N6O4S2 and a molecular weight of 608.79 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-methylpiperazin-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-methylpiperazin-1-yl)benzamide
• PubChem CID: 168849856
• Molecular Formula: C30H36N6O4S2
• Molecular Weight: 608.79 g/mol
• Exact Mass: 608.22
• IUPAC Name: N-[5-[5-(4-acetylpiperazine-1-carbonyl)-4-methoxy-2-methylphenyl]sulfanyl-1,3-thiazol-2-yl]-4-(4-methylpiperazin-1-yl)benzamide
• SMILES: COc1cc(C)c(Sc2cnc(NC(=O)c3ccc(N4CCN(C)CC4)cc3)s2)cc1C(=O)N1CCN(C(C)=O)CC1
• InChI: InChI=1S/C30H36N6O4S2/c1-20-17-25(40-4)24(29(39)36-15-13-34(14-16-36)21(2)37)18-26(20)41-27-19-31-30(42-27)32-28(38)22-5-7-23(8-6-22)35-11-9-33(3)10-12-35/h5-8,17-19H,9-16H2,1-4H3,(H,31,32,38)
• InChIKey: PHSRTMBUILABAI-UHFFFAOYSA-N
• XLogP: 3.92
• TPSA: 98.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	608.79
LogP ≤ 5	3.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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-methylpiperazin-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-methylpiperazin-1-yl)benzamide (CID 168849856) is N-[5-[5-(4-acetylpiperazine-1-carbonyl)-4-methoxy-2-methylphenyl]sulfanyl-1,3-thiazol-2-yl]-4-(4-methylpiperazin-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-methylpiperazin-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-methylpiperazin-1-yl)benzamide is COc1cc(C)c(Sc2cnc(NC(=O)c3ccc(N4CCN(C)CC4)cc3)s2)cc1C(=O)N1CCN(C(C)=O)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-methylpiperazin-1-yl)benzamide?

The InChIKey is PHSRTMBUILABAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N6O4S2/c1-20-17-25(40-4)24(29(39)36-15-13-34(14-16-36)21(2)37)18-26(20)41-27-19-31-30(42-27)32-28(38)22-5-7-23(8-6-22)35-11-9-33(3)10-12-35/h5-8,17-19H,9-16H2,1-4H3,(H,31,32,38).

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-methylpiperazin-1-yl)benzamide?

N-[5-[5-(4-acetylpiperazine-1-carbonyl)-4-methoxy-2-methylphenyl]sulfanyl-1,3-thiazol-2-yl]-4-(4-methylpiperazin-1-yl)benzamide has a molecular weight of 608.79 g/mol, XLogP of 3.92, 7 rotatable bonds, 1 hydrogen bond donors, and 9 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-methylpiperazin-1-yl)benzamide is sourced from PubChem (CID 168849856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).