3-(3-methylbutyl)-5-[2-oxo-2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]ethyl]-2-(2-piperidin-1-ylphenyl)-1,3-thiazolidin-4-one;molecular hydrogen

C33H45N5O3S — CID 158316201

About 3-(3-methylbutyl)-5-[2-oxo-2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]ethyl]-2-(2-piperidin-1-ylphenyl)-1,3-thiazolidin-4-one;molecular hydrogen

3-(3-methylbutyl)-5-[2-oxo-2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]ethyl]-2-(2-piperidin-1-ylphenyl)-1,3-thiazolidin-4-one;molecular hydrogen (PubChem CID 158316201) has the molecular formula C33H45N5O3S and a molecular weight of 591.82 g/mol. Its IUPAC name is 3-(3-methylbutyl)-5-[2-oxo-2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]ethyl]-2-(2-piperidin-1-ylphenyl)-1,3-thiazolidin-4-one;molecular hydrogen.

Molecular Properties

• Compound Name: 3-(3-methylbutyl)-5-[2-oxo-2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]ethyl]-2-(2-piperidin-1-ylphenyl)-1,3-thiazolidin-4-one;molecular hydrogen
• PubChem CID: 158316201
• Molecular Formula: C33H45N5O3S
• Molecular Weight: 591.82 g/mol
• Exact Mass: 591.32
• IUPAC Name: 3-(3-methylbutyl)-5-[2-oxo-2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]ethyl]-2-(2-piperidin-1-ylphenyl)-1,3-thiazolidin-4-one;molecular hydrogen
• SMILES: CC(C)CCN1C(=O)C(CC(=O)N2CCC(n3c(=O)[nH]c4ccccc43)CC2)SC1c1ccccc1N1CCCCC1.[H][H]
• InChI: InChI=1S/C33H43N5O3S.H2/c1-23(2)14-21-37-31(40)29(42-32(37)25-10-4-6-12-27(25)35-17-8-3-9-18-35)22-30(39)36-19-15-24(16-20-36)38-28-13-7-5-11-26(28)34-33(38)41;/h4-7,10-13,23-24,29,32H,3,8-9,14-22H2,1-2H3,(H,34,41);1H
• InChIKey: GOHFMYDPILTKDA-UHFFFAOYSA-N
• XLogP: 5.81
• TPSA: 81.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.82
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-(3-methylbutyl)-5-[2-oxo-2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]ethyl]-2-(2-piperidin-1-ylphenyl)-1,3-thiazolidin-4-one;molecular hydrogen?

The IUPAC name of 3-(3-methylbutyl)-5-[2-oxo-2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]ethyl]-2-(2-piperidin-1-ylphenyl)-1,3-thiazolidin-4-one;molecular hydrogen (CID 158316201) is 3-(3-methylbutyl)-5-[2-oxo-2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]ethyl]-2-(2-piperidin-1-ylphenyl)-1,3-thiazolidin-4-one;molecular hydrogen.

What is the SMILES notation for 3-(3-methylbutyl)-5-[2-oxo-2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]ethyl]-2-(2-piperidin-1-ylphenyl)-1,3-thiazolidin-4-one;molecular hydrogen?

The canonical SMILES for 3-(3-methylbutyl)-5-[2-oxo-2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]ethyl]-2-(2-piperidin-1-ylphenyl)-1,3-thiazolidin-4-one;molecular hydrogen is CC(C)CCN1C(=O)C(CC(=O)N2CCC(n3c(=O)[nH]c4ccccc43)CC2)SC1c1ccccc1N1CCCCC1.[H][H].

What is the InChIKey of 3-(3-methylbutyl)-5-[2-oxo-2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]ethyl]-2-(2-piperidin-1-ylphenyl)-1,3-thiazolidin-4-one;molecular hydrogen?

The InChIKey is GOHFMYDPILTKDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H43N5O3S.H2/c1-23(2)14-21-37-31(40)29(42-32(37)25-10-4-6-12-27(25)35-17-8-3-9-18-35)22-30(39)36-19-15-24(16-20-36)38-28-13-7-5-11-26(28)34-33(38)41;/h4-7,10-13,23-24,29,32H,3,8-9,14-22H2,1-2H3,(H,34,41);1H.

What are the key properties of 3-(3-methylbutyl)-5-[2-oxo-2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]ethyl]-2-(2-piperidin-1-ylphenyl)-1,3-thiazolidin-4-one;molecular hydrogen?

3-(3-methylbutyl)-5-[2-oxo-2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]ethyl]-2-(2-piperidin-1-ylphenyl)-1,3-thiazolidin-4-one;molecular hydrogen has a molecular weight of 591.82 g/mol, XLogP of 5.81, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3-methylbutyl)-5-[2-oxo-2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]ethyl]-2-(2-piperidin-1-ylphenyl)-1,3-thiazolidin-4-one;molecular hydrogen is sourced from PubChem (CID 158316201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).