(2S)-3-(3,3-dimethylbutyl)-2-[2-(4-methylpiperazin-1-yl)phenyl]-5-[2-oxo-2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]ethyl]-1,3-thiazolidin-4-one

C34H46N6O3S — CID 59554986

About (2S)-3-(3,3-dimethylbutyl)-2-[2-(4-methylpiperazin-1-yl)phenyl]-5-[2-oxo-2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]ethyl]-1,3-thiazolidin-4-one

(2S)-3-(3,3-dimethylbutyl)-2-[2-(4-methylpiperazin-1-yl)phenyl]-5-[2-oxo-2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]ethyl]-1,3-thiazolidin-4-one (PubChem CID 59554986) has the molecular formula C34H46N6O3S and a molecular weight of 618.85 g/mol. Its IUPAC name is (2S)-3-(3,3-dimethylbutyl)-2-[2-(4-methylpiperazin-1-yl)phenyl]-5-[2-oxo-2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]ethyl]-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (2S)-3-(3,3-dimethylbutyl)-2-[2-(4-methylpiperazin-1-yl)phenyl]-5-[2-oxo-2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]ethyl]-1,3-thiazolidin-4-one
• PubChem CID: 59554986
• Molecular Formula: C34H46N6O3S
• Molecular Weight: 618.85 g/mol
• Exact Mass: 618.34
• IUPAC Name: (2S)-3-(3,3-dimethylbutyl)-2-[2-(4-methylpiperazin-1-yl)phenyl]-5-[2-oxo-2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]ethyl]-1,3-thiazolidin-4-one
• SMILES: CN1CCN(c2ccccc2[C@@H]2SC(CC(=O)N3CCC(n4c(=O)[nH]c5ccccc54)CC3)C(=O)N2CCC(C)(C)C)CC1
• InChI: InChI=1S/C34H46N6O3S/c1-34(2,3)15-18-39-31(42)29(44-32(39)25-9-5-7-11-27(25)37-21-19-36(4)20-22-37)23-30(41)38-16-13-24(14-17-38)40-28-12-8-6-10-26(28)35-33(40)43/h5-12,24,29,32H,13-23H2,1-4H3,(H,35,43)/t29?,32-/m0/s1
• InChIKey: JGOMOLZPGCPTOG-VQSVVBPOSA-N
• XLogP: 4.71
• TPSA: 84.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	618.85
LogP ≤ 5	4.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(3,3-dimethylbutyl)-2-[2-(4-methylpiperazin-1-yl)phenyl]-5-[2-oxo-2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]ethyl]-1,3-thiazolidin-4-one?

The IUPAC name of (2S)-3-(3,3-dimethylbutyl)-2-[2-(4-methylpiperazin-1-yl)phenyl]-5-[2-oxo-2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]ethyl]-1,3-thiazolidin-4-one (CID 59554986) is (2S)-3-(3,3-dimethylbutyl)-2-[2-(4-methylpiperazin-1-yl)phenyl]-5-[2-oxo-2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]ethyl]-1,3-thiazolidin-4-one.

What is the SMILES notation for (2S)-3-(3,3-dimethylbutyl)-2-[2-(4-methylpiperazin-1-yl)phenyl]-5-[2-oxo-2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]ethyl]-1,3-thiazolidin-4-one?

The canonical SMILES for (2S)-3-(3,3-dimethylbutyl)-2-[2-(4-methylpiperazin-1-yl)phenyl]-5-[2-oxo-2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]ethyl]-1,3-thiazolidin-4-one is CN1CCN(c2ccccc2[C@@H]2SC(CC(=O)N3CCC(n4c(=O)[nH]c5ccccc54)CC3)C(=O)N2CCC(C)(C)C)CC1.

What is the InChIKey of (2S)-3-(3,3-dimethylbutyl)-2-[2-(4-methylpiperazin-1-yl)phenyl]-5-[2-oxo-2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]ethyl]-1,3-thiazolidin-4-one?

The InChIKey is JGOMOLZPGCPTOG-VQSVVBPOSA-N. The full InChI is InChI=1S/C34H46N6O3S/c1-34(2,3)15-18-39-31(42)29(44-32(39)25-9-5-7-11-27(25)37-21-19-36(4)20-22-37)23-30(41)38-16-13-24(14-17-38)40-28-12-8-6-10-26(28)35-33(40)43/h5-12,24,29,32H,13-23H2,1-4H3,(H,35,43)/t29?,32-/m0/s1.

What are the key properties of (2S)-3-(3,3-dimethylbutyl)-2-[2-(4-methylpiperazin-1-yl)phenyl]-5-[2-oxo-2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]ethyl]-1,3-thiazolidin-4-one?

(2S)-3-(3,3-dimethylbutyl)-2-[2-(4-methylpiperazin-1-yl)phenyl]-5-[2-oxo-2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]ethyl]-1,3-thiazolidin-4-one has a molecular weight of 618.85 g/mol, XLogP of 4.71, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-(3,3-dimethylbutyl)-2-[2-(4-methylpiperazin-1-yl)phenyl]-5-[2-oxo-2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]ethyl]-1,3-thiazolidin-4-one is sourced from PubChem (CID 59554986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).