3-(3,3-dimethylbutyl)-2-[4-fluoro-2-(4-methylpiperazin-1-yl)phenyl]-5-[2-oxo-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]ethyl]-1,3-thiazolidin-4-one;molecular hydrogen

C36H51FN6O3S — CID 161412200

About 3-(3,3-dimethylbutyl)-2-[4-fluoro-2-(4-methylpiperazin-1-yl)phenyl]-5-[2-oxo-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]ethyl]-1,3-thiazolidin-4-one;molecular hydrogen

3-(3,3-dimethylbutyl)-2-[4-fluoro-2-(4-methylpiperazin-1-yl)phenyl]-5-[2-oxo-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]ethyl]-1,3-thiazolidin-4-one;molecular hydrogen (PubChem CID 161412200) has the molecular formula C36H51FN6O3S and a molecular weight of 666.91 g/mol. Its IUPAC name is 3-(3,3-dimethylbutyl)-2-[4-fluoro-2-(4-methylpiperazin-1-yl)phenyl]-5-[2-oxo-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]ethyl]-1,3-thiazolidin-4-one;molecular hydrogen.

Molecular Properties

• Compound Name: 3-(3,3-dimethylbutyl)-2-[4-fluoro-2-(4-methylpiperazin-1-yl)phenyl]-5-[2-oxo-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]ethyl]-1,3-thiazolidin-4-one;molecular hydrogen
• PubChem CID: 161412200
• Molecular Formula: C36H51FN6O3S
• Molecular Weight: 666.91 g/mol
• Exact Mass: 666.37
• IUPAC Name: 3-(3,3-dimethylbutyl)-2-[4-fluoro-2-(4-methylpiperazin-1-yl)phenyl]-5-[2-oxo-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]ethyl]-1,3-thiazolidin-4-one;molecular hydrogen
• SMILES: CN1CCN(c2cc(F)ccc2C2SC(CC(=O)N3CCC(N4CCc5ccccc5NC4=O)CC3)C(=O)N2CCC(C)(C)C)CC1.[H][H]
• InChI: InChI=1S/C36H49FN6O3S.H2/c1-36(2,3)14-18-43-33(45)31(47-34(43)28-10-9-26(37)23-30(28)40-21-19-39(4)20-22-40)24-32(44)41-15-12-27(13-16-41)42-17-11-25-7-5-6-8-29(25)38-35(42)46;/h5-10,23,27,31,34H,11-22,24H2,1-4H3,(H,38,46);1H
• InChIKey: VVPPGCURNZBKFC-UHFFFAOYSA-N
• XLogP: 5.67
• TPSA: 79.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	666.91
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-(3,3-dimethylbutyl)-2-[4-fluoro-2-(4-methylpiperazin-1-yl)phenyl]-5-[2-oxo-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]ethyl]-1,3-thiazolidin-4-one;molecular hydrogen?

The IUPAC name of 3-(3,3-dimethylbutyl)-2-[4-fluoro-2-(4-methylpiperazin-1-yl)phenyl]-5-[2-oxo-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]ethyl]-1,3-thiazolidin-4-one;molecular hydrogen (CID 161412200) is 3-(3,3-dimethylbutyl)-2-[4-fluoro-2-(4-methylpiperazin-1-yl)phenyl]-5-[2-oxo-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]ethyl]-1,3-thiazolidin-4-one;molecular hydrogen.

What is the SMILES notation for 3-(3,3-dimethylbutyl)-2-[4-fluoro-2-(4-methylpiperazin-1-yl)phenyl]-5-[2-oxo-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]ethyl]-1,3-thiazolidin-4-one;molecular hydrogen?

The canonical SMILES for 3-(3,3-dimethylbutyl)-2-[4-fluoro-2-(4-methylpiperazin-1-yl)phenyl]-5-[2-oxo-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]ethyl]-1,3-thiazolidin-4-one;molecular hydrogen is CN1CCN(c2cc(F)ccc2C2SC(CC(=O)N3CCC(N4CCc5ccccc5NC4=O)CC3)C(=O)N2CCC(C)(C)C)CC1.[H][H].

What is the InChIKey of 3-(3,3-dimethylbutyl)-2-[4-fluoro-2-(4-methylpiperazin-1-yl)phenyl]-5-[2-oxo-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]ethyl]-1,3-thiazolidin-4-one;molecular hydrogen?

The InChIKey is VVPPGCURNZBKFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H49FN6O3S.H2/c1-36(2,3)14-18-43-33(45)31(47-34(43)28-10-9-26(37)23-30(28)40-21-19-39(4)20-22-40)24-32(44)41-15-12-27(13-16-41)42-17-11-25-7-5-6-8-29(25)38-35(42)46;/h5-10,23,27,31,34H,11-22,24H2,1-4H3,(H,38,46);1H.

What are the key properties of 3-(3,3-dimethylbutyl)-2-[4-fluoro-2-(4-methylpiperazin-1-yl)phenyl]-5-[2-oxo-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]ethyl]-1,3-thiazolidin-4-one;molecular hydrogen?

3-(3,3-dimethylbutyl)-2-[4-fluoro-2-(4-methylpiperazin-1-yl)phenyl]-5-[2-oxo-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]ethyl]-1,3-thiazolidin-4-one;molecular hydrogen has a molecular weight of 666.91 g/mol, XLogP of 5.67, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3,3-dimethylbutyl)-2-[4-fluoro-2-(4-methylpiperazin-1-yl)phenyl]-5-[2-oxo-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]ethyl]-1,3-thiazolidin-4-one;molecular hydrogen is sourced from PubChem (CID 161412200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).