(2R,5R)-3-(3,3-dimethylbutyl)-5-methyl-2-[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

C37H54N6O3S — CID 158394926

About (2R,5R)-3-(3,3-dimethylbutyl)-5-methyl-2-[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

(2R,5R)-3-(3,3-dimethylbutyl)-5-methyl-2-[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 158394926) has the molecular formula C37H54N6O3S and a molecular weight of 662.95 g/mol. Its IUPAC name is (2R,5R)-3-(3,3-dimethylbutyl)-5-methyl-2-[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: (2R,5R)-3-(3,3-dimethylbutyl)-5-methyl-2-[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: 158394926
• Molecular Formula: C37H54N6O3S
• Molecular Weight: 662.95 g/mol
• Exact Mass: 662.40
• IUPAC Name: (2R,5R)-3-(3,3-dimethylbutyl)-5-methyl-2-[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(c2ccccc2[C@H]2S[C@](C)(CC(=O)N3CCC(N4CCc5ccccc5NC4=O)CC3)C(=O)N2CCC(C)(C)C)CC1.[H][H]
• InChI: InChI=1S/C37H52N6O3S.H2/c1-36(2,3)17-21-43-33(29-11-7-9-13-31(29)40-24-22-39(5)23-25-40)47-37(4,34(43)45)26-32(44)41-18-15-28(16-19-41)42-20-14-27-10-6-8-12-30(27)38-35(42)46;/h6-13,28,33H,14-26H2,1-5H3,(H,38,46);1H/t33-,37-;/m1./s1
• InChIKey: GXKUNBYUKPKICC-WAGYMTOOSA-N
• XLogP: 5.92
• 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	662.95
LogP ≤ 5	5.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2R,5R)-3-(3,3-dimethylbutyl)-5-methyl-2-[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 (2R,5R)-3-(3,3-dimethylbutyl)-5-methyl-2-[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 158394926) is (2R,5R)-3-(3,3-dimethylbutyl)-5-methyl-2-[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 (2R,5R)-3-(3,3-dimethylbutyl)-5-methyl-2-[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 (2R,5R)-3-(3,3-dimethylbutyl)-5-methyl-2-[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(c2ccccc2[C@H]2S[C@](C)(CC(=O)N3CCC(N4CCc5ccccc5NC4=O)CC3)C(=O)N2CCC(C)(C)C)CC1.[H][H].

What is the InChIKey of (2R,5R)-3-(3,3-dimethylbutyl)-5-methyl-2-[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 GXKUNBYUKPKICC-WAGYMTOOSA-N. The full InChI is InChI=1S/C37H52N6O3S.H2/c1-36(2,3)17-21-43-33(29-11-7-9-13-31(29)40-24-22-39(5)23-25-40)47-37(4,34(43)45)26-32(44)41-18-15-28(16-19-41)42-20-14-27-10-6-8-12-30(27)38-35(42)46;/h6-13,28,33H,14-26H2,1-5H3,(H,38,46);1H/t33-,37-;/m1./s1.

What are the key properties of (2R,5R)-3-(3,3-dimethylbutyl)-5-methyl-2-[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?

(2R,5R)-3-(3,3-dimethylbutyl)-5-methyl-2-[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 662.95 g/mol, XLogP of 5.92, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,5R)-3-(3,3-dimethylbutyl)-5-methyl-2-[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 158394926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).