N-[4-[(3S)-3-ethylpiperazin-1-yl]-3-pyridinyl]-2-(3-methyl-2-oxobenzimidazol-1-yl)-1,3-thiazole-4-carboxamide;N-[4-[(3R)-3-ethylpiperazin-1-yl]-3-pyridinyl]-2-(3-methyl-2-oxobenzimidazol-1-yl)-1,3-thiazole-4-carboxamide;methane;2-(5-methoxy-3-oxo-1H-isoindol-2-yl)-N-[4-[(3R)-3-methylpiperazin-1-yl]-3-pyridinyl]-1,3-thiazole-4-carboxamide;2-(5-methoxy-3-oxo-1H-isoindol-2-yl)-N-[4-[(3S)-3-methylpiperazin-1-yl]-3-pyridinyl]-1,3-thiazole-4-carboxamide

C₉₆H₁₁₄N₂₆O₁₀S₄ — CID 159601866

About N-[4-[(3S)-3-ethylpiperazin-1-yl]-3-pyridinyl]-2-(3-methyl-2-oxobenzimidazol-1-yl)-1,3-thiazole-4-carboxamide;N-[4-[(3R)-3-ethylpiperazin-1-yl]-3-pyridinyl]-2-(3-methyl-2-oxobenzimidazol-1-yl)-1,3-thiazole-4-carboxamide;methane;2-(5-methoxy-3-oxo-1H-isoindol-2-yl)-N-[4-[(3R)-3-methylpiperazin-1-yl]-3-pyridinyl]-1,3-thiazole-4-carboxamide;2-(5-methoxy-3-oxo-1H-isoindol-2-yl)-N-[4-[(3S)-3-methylpiperazin-1-yl]-3-pyridinyl]-1,3-thiazole-4-carboxamide

N-[4-[(3S)-3-ethylpiperazin-1-yl]-3-pyridinyl]-2-(3-methyl-2-oxobenzimidazol-1-yl)-1,3-thiazole-4-carboxamide;N-[4-[(3R)-3-ethylpiperazin-1-yl]-3-pyridinyl]-2-(3-methyl-2-oxobenzimidazol-1-yl)-1,3-thiazole-4-carboxamide;methane;2-(5-methoxy-3-oxo-1H-isoindol-2-yl)-N-[4-[(3R)-3-methylpiperazin-1-yl]-3-pyridinyl]-1,3-thiazole-4-carboxamide;2-(5-methoxy-3-oxo-1H-isoindol-2-yl)-N-[4-[(3S)-3-methylpiperazin-1-yl]-3-pyridinyl]-1,3-thiazole-4-carboxamide (PubChem CID 159601866) has the molecular formula C₉₆H₁₁₄N₂₆O₁₀S₄ and a molecular weight of 1920.41 g/mol. Its IUPAC name is N-[4-[(3S)-3-ethylpiperazin-1-yl]-3-pyridinyl]-2-(3-methyl-2-oxobenzimidazol-1-yl)-1,3-thiazole-4-carboxamide;N-[4-[(3R)-3-ethylpiperazin-1-yl]-3-pyridinyl]-2-(3-methyl-2-oxobenzimidazol-1-yl)-1,3-thiazole-4-carboxamide;methane;2-(5-methoxy-3-oxo-1H-isoindol-2-yl)-N-[4-[(3R)-3-methylpiperazin-1-yl]-3-pyridinyl]-1,3-thiazole-4-carboxamide;2-(5-methoxy-3-oxo-1H-isoindol-2-yl)-N-[4-[(3S)-3-methylpiperazin-1-yl]-3-pyridinyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

• Compound Name: N-[4-[(3S)-3-ethylpiperazin-1-yl]-3-pyridinyl]-2-(3-methyl-2-oxobenzimidazol-1-yl)-1,3-thiazole-4-carboxamide;N-[4-[(3R)-3-ethylpiperazin-1-yl]-3-pyridinyl]-2-(3-methyl-2-oxobenzimidazol-1-yl)-1,3-thiazole-4-carboxamide;methane;2-(5-methoxy-3-oxo-1H-isoindol-2-yl)-N-[4-[(3R)-3-methylpiperazin-1-yl]-3-pyridinyl]-1,3-thiazole-4-carboxamide;2-(5-methoxy-3-oxo-1H-isoindol-2-yl)-N-[4-[(3S)-3-methylpiperazin-1-yl]-3-pyridinyl]-1,3-thiazole-4-carboxamide
• PubChem CID: 159601866
• Molecular Formula: C₉₆H₁₁₄N₂₆O₁₀S₄
• Molecular Weight: 1920.41 g/mol
• Exact Mass: 1918.81
• IUPAC Name: N-[4-[(3S)-3-ethylpiperazin-1-yl]-3-pyridinyl]-2-(3-methyl-2-oxobenzimidazol-1-yl)-1,3-thiazole-4-carboxamide;N-[4-[(3R)-3-ethylpiperazin-1-yl]-3-pyridinyl]-2-(3-methyl-2-oxobenzimidazol-1-yl)-1,3-thiazole-4-carboxamide;methane;2-(5-methoxy-3-oxo-1H-isoindol-2-yl)-N-[4-[(3R)-3-methylpiperazin-1-yl]-3-pyridinyl]-1,3-thiazole-4-carboxamide;2-(5-methoxy-3-oxo-1H-isoindol-2-yl)-N-[4-[(3S)-3-methylpiperazin-1-yl]-3-pyridinyl]-1,3-thiazole-4-carboxamide
• SMILES: C.C.C.C.CC[C@@H]1CN(c2ccncc2NC(=O)c2csc(-n3c(=O)n(C)c4ccccc43)n2)CCN1.CC[C@H]1CN(c2ccncc2NC(=O)c2csc(-n3c(=O)n(C)c4ccccc43)n2)CCN1.COc1ccc2c(c1)C(=O)N(c1nc(C(=O)Nc3cnccc3N3CCN[C@@H](C)C3)cs1)C2.COc1ccc2c(c1)C(=O)N(c1nc(C(=O)Nc3cnccc3N3CCN[C@H](C)C3)cs1)C2
• InChI: InChI=1S/2C23H25N7O2S.2C23H24N6O3S.4CH4/c2*1-3-15-13-29(11-10-25-15)18-8-9-24-12-16(18)26-21(31)17-14-33-22(27-17)30-20-7-5-4-6-19(20)28(2)23(30)32;2*1-14-11-28(8-7-25-14)20-5-6-24-10-18(20)26-21(30)19-13-33-23(27-19)29-12-15-3-4-16(32-2)9-17(15)22(29)31;;;;/h2*4-9,12,14-15,25H,3,10-11,13H2,1-2H3,(H,26,31);2*3-6,9-10,13-14,25H,7-8,11-12H2,1-2H3,(H,26,30);4*1H4/t2*15-;2*14-;;;;/m1010..../s1
• InChIKey: MLOQBSKZVOKEIG-FMVNPVDMSA-N
• XLogP: 13.30
• TPSA: 393.54 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 34
• Rotatable Bonds: 20
• Heavy Atoms: 136
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1920.41
LogP ≤ 5	13.30
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	34

Frequently Asked Questions

What is the IUPAC name of N-[4-[(3S)-3-ethylpiperazin-1-yl]-3-pyridinyl]-2-(3-methyl-2-oxobenzimidazol-1-yl)-1,3-thiazole-4-carboxamide;N-[4-[(3R)-3-ethylpiperazin-1-yl]-3-pyridinyl]-2-(3-methyl-2-oxobenzimidazol-1-yl)-1,3-thiazole-4-carboxamide;methane;2-(5-methoxy-3-oxo-1H-isoindol-2-yl)-N-[4-[(3R)-3-methylpiperazin-1-yl]-3-pyridinyl]-1,3-thiazole-4-carboxamide;2-(5-methoxy-3-oxo-1H-isoindol-2-yl)-N-[4-[(3S)-3-methylpiperazin-1-yl]-3-pyridinyl]-1,3-thiazole-4-carboxamide?

The IUPAC name of N-[4-[(3S)-3-ethylpiperazin-1-yl]-3-pyridinyl]-2-(3-methyl-2-oxobenzimidazol-1-yl)-1,3-thiazole-4-carboxamide;N-[4-[(3R)-3-ethylpiperazin-1-yl]-3-pyridinyl]-2-(3-methyl-2-oxobenzimidazol-1-yl)-1,3-thiazole-4-carboxamide;methane;2-(5-methoxy-3-oxo-1H-isoindol-2-yl)-N-[4-[(3R)-3-methylpiperazin-1-yl]-3-pyridinyl]-1,3-thiazole-4-carboxamide;2-(5-methoxy-3-oxo-1H-isoindol-2-yl)-N-[4-[(3S)-3-methylpiperazin-1-yl]-3-pyridinyl]-1,3-thiazole-4-carboxamide (CID 159601866) is N-[4-[(3S)-3-ethylpiperazin-1-yl]-3-pyridinyl]-2-(3-methyl-2-oxobenzimidazol-1-yl)-1,3-thiazole-4-carboxamide;N-[4-[(3R)-3-ethylpiperazin-1-yl]-3-pyridinyl]-2-(3-methyl-2-oxobenzimidazol-1-yl)-1,3-thiazole-4-carboxamide;methane;2-(5-methoxy-3-oxo-1H-isoindol-2-yl)-N-[4-[(3R)-3-methylpiperazin-1-yl]-3-pyridinyl]-1,3-thiazole-4-carboxamide;2-(5-methoxy-3-oxo-1H-isoindol-2-yl)-N-[4-[(3S)-3-methylpiperazin-1-yl]-3-pyridinyl]-1,3-thiazole-4-carboxamide.

What is the SMILES notation for N-[4-[(3S)-3-ethylpiperazin-1-yl]-3-pyridinyl]-2-(3-methyl-2-oxobenzimidazol-1-yl)-1,3-thiazole-4-carboxamide;N-[4-[(3R)-3-ethylpiperazin-1-yl]-3-pyridinyl]-2-(3-methyl-2-oxobenzimidazol-1-yl)-1,3-thiazole-4-carboxamide;methane;2-(5-methoxy-3-oxo-1H-isoindol-2-yl)-N-[4-[(3R)-3-methylpiperazin-1-yl]-3-pyridinyl]-1,3-thiazole-4-carboxamide;2-(5-methoxy-3-oxo-1H-isoindol-2-yl)-N-[4-[(3S)-3-methylpiperazin-1-yl]-3-pyridinyl]-1,3-thiazole-4-carboxamide?

The canonical SMILES for N-[4-[(3S)-3-ethylpiperazin-1-yl]-3-pyridinyl]-2-(3-methyl-2-oxobenzimidazol-1-yl)-1,3-thiazole-4-carboxamide;N-[4-[(3R)-3-ethylpiperazin-1-yl]-3-pyridinyl]-2-(3-methyl-2-oxobenzimidazol-1-yl)-1,3-thiazole-4-carboxamide;methane;2-(5-methoxy-3-oxo-1H-isoindol-2-yl)-N-[4-[(3R)-3-methylpiperazin-1-yl]-3-pyridinyl]-1,3-thiazole-4-carboxamide;2-(5-methoxy-3-oxo-1H-isoindol-2-yl)-N-[4-[(3S)-3-methylpiperazin-1-yl]-3-pyridinyl]-1,3-thiazole-4-carboxamide is C.C.C.C.CC[C@@H]1CN(c2ccncc2NC(=O)c2csc(-n3c(=O)n(C)c4ccccc43)n2)CCN1.CC[C@H]1CN(c2ccncc2NC(=O)c2csc(-n3c(=O)n(C)c4ccccc43)n2)CCN1.COc1ccc2c(c1)C(=O)N(c1nc(C(=O)Nc3cnccc3N3CCN[C@@H](C)C3)cs1)C2.COc1ccc2c(c1)C(=O)N(c1nc(C(=O)Nc3cnccc3N3CCN[C@H](C)C3)cs1)C2.

What is the InChIKey of N-[4-[(3S)-3-ethylpiperazin-1-yl]-3-pyridinyl]-2-(3-methyl-2-oxobenzimidazol-1-yl)-1,3-thiazole-4-carboxamide;N-[4-[(3R)-3-ethylpiperazin-1-yl]-3-pyridinyl]-2-(3-methyl-2-oxobenzimidazol-1-yl)-1,3-thiazole-4-carboxamide;methane;2-(5-methoxy-3-oxo-1H-isoindol-2-yl)-N-[4-[(3R)-3-methylpiperazin-1-yl]-3-pyridinyl]-1,3-thiazole-4-carboxamide;2-(5-methoxy-3-oxo-1H-isoindol-2-yl)-N-[4-[(3S)-3-methylpiperazin-1-yl]-3-pyridinyl]-1,3-thiazole-4-carboxamide?

The InChIKey is MLOQBSKZVOKEIG-FMVNPVDMSA-N. The full InChI is InChI=1S/2C23H25N7O2S.2C23H24N6O3S.4CH4/c2*1-3-15-13-29(11-10-25-15)18-8-9-24-12-16(18)26-21(31)17-14-33-22(27-17)30-20-7-5-4-6-19(20)28(2)23(30)32;2*1-14-11-28(8-7-25-14)20-5-6-24-10-18(20)26-21(30)19-13-33-23(27-19)29-12-15-3-4-16(32-2)9-17(15)22(29)31;;;;/h2*4-9,12,14-15,25H,3,10-11,13H2,1-2H3,(H,26,31);2*3-6,9-10,13-14,25H,7-8,11-12H2,1-2H3,(H,26,30);4*1H4/t2*15-;2*14-;;;;/m1010..../s1.

What are the key properties of N-[4-[(3S)-3-ethylpiperazin-1-yl]-3-pyridinyl]-2-(3-methyl-2-oxobenzimidazol-1-yl)-1,3-thiazole-4-carboxamide;N-[4-[(3R)-3-ethylpiperazin-1-yl]-3-pyridinyl]-2-(3-methyl-2-oxobenzimidazol-1-yl)-1,3-thiazole-4-carboxamide;methane;2-(5-methoxy-3-oxo-1H-isoindol-2-yl)-N-[4-[(3R)-3-methylpiperazin-1-yl]-3-pyridinyl]-1,3-thiazole-4-carboxamide;2-(5-methoxy-3-oxo-1H-isoindol-2-yl)-N-[4-[(3S)-3-methylpiperazin-1-yl]-3-pyridinyl]-1,3-thiazole-4-carboxamide?

N-[4-[(3S)-3-ethylpiperazin-1-yl]-3-pyridinyl]-2-(3-methyl-2-oxobenzimidazol-1-yl)-1,3-thiazole-4-carboxamide;N-[4-[(3R)-3-ethylpiperazin-1-yl]-3-pyridinyl]-2-(3-methyl-2-oxobenzimidazol-1-yl)-1,3-thiazole-4-carboxamide;methane;2-(5-methoxy-3-oxo-1H-isoindol-2-yl)-N-[4-[(3R)-3-methylpiperazin-1-yl]-3-pyridinyl]-1,3-thiazole-4-carboxamide;2-(5-methoxy-3-oxo-1H-isoindol-2-yl)-N-[4-[(3S)-3-methylpiperazin-1-yl]-3-pyridinyl]-1,3-thiazole-4-carboxamide has a molecular weight of 1920.41 g/mol, XLogP of 13.30, 20 rotatable bonds, 8 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[(3S)-3-ethylpiperazin-1-yl]-3-pyridinyl]-2-(3-methyl-2-oxobenzimidazol-1-yl)-1,3-thiazole-4-carboxamide;N-[4-[(3R)-3-ethylpiperazin-1-yl]-3-pyridinyl]-2-(3-methyl-2-oxobenzimidazol-1-yl)-1,3-thiazole-4-carboxamide;methane;2-(5-methoxy-3-oxo-1H-isoindol-2-yl)-N-[4-[(3R)-3-methylpiperazin-1-yl]-3-pyridinyl]-1,3-thiazole-4-carboxamide;2-(5-methoxy-3-oxo-1H-isoindol-2-yl)-N-[4-[(3S)-3-methylpiperazin-1-yl]-3-pyridinyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 159601866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 159601866 — identifiers, structure, computed properties (public domain)

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