3-[[4-[4-methyl-2-[(4-methylpiperazin-1-yl)methyl]-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]amino]-4-propan-2-yloxybenzamide;3-[[4-(4-methyl-2-methylsulfonyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]-4-propan-2-yloxybenzamide

C₄₁H₅₀N₁₀O₆S₅ — CID 159636031

About 3-[[4-[4-methyl-2-[(4-methylpiperazin-1-yl)methyl]-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]amino]-4-propan-2-yloxybenzamide;3-[[4-(4-methyl-2-methylsulfonyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]-4-propan-2-yloxybenzamide

3-[[4-[4-methyl-2-[(4-methylpiperazin-1-yl)methyl]-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]amino]-4-propan-2-yloxybenzamide;3-[[4-(4-methyl-2-methylsulfonyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]-4-propan-2-yloxybenzamide (PubChem CID 159636031) has the molecular formula C₄₁H₅₀N₁₀O₆S₅ and a molecular weight of 939.25 g/mol. Its IUPAC name is 3-[[4-[4-methyl-2-[(4-methylpiperazin-1-yl)methyl]-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]amino]-4-propan-2-yloxybenzamide;3-[[4-(4-methyl-2-methylsulfonyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]-4-propan-2-yloxybenzamide.

Molecular Properties

• Compound Name: 3-[[4-[4-methyl-2-[(4-methylpiperazin-1-yl)methyl]-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]amino]-4-propan-2-yloxybenzamide;3-[[4-(4-methyl-2-methylsulfonyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]-4-propan-2-yloxybenzamide
• PubChem CID: 159636031
• Molecular Formula: C₄₁H₅₀N₁₀O₆S₅
• Molecular Weight: 939.25 g/mol
• Exact Mass: 938.25
• IUPAC Name: 3-[[4-[4-methyl-2-[(4-methylpiperazin-1-yl)methyl]-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]amino]-4-propan-2-yloxybenzamide;3-[[4-(4-methyl-2-methylsulfonyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]-4-propan-2-yloxybenzamide
• SMILES: Cc1nc(CN2CCN(C)CC2)sc1-c1csc(Nc2cc(C(N)=O)ccc2OC(C)C)n1.Cc1nc(S(C)(=O)=O)sc1-c1csc(Nc2cc(C(N)=O)ccc2OC(C)C)n1
• InChI: InChI=1S/C23H30N6O2S2.C18H20N4O4S3/c1-14(2)31-19-6-5-16(22(24)30)11-17(19)26-23-27-18(13-32-23)21-15(3)25-20(33-21)12-29-9-7-28(4)8-10-29;1-9(2)26-14-6-5-11(16(19)23)7-12(14)21-17-22-13(8-27-17)15-10(3)20-18(28-15)29(4,24)25/h5-6,11,13-14H,7-10,12H2,1-4H3,(H2,24,30)(H,26,27);5-9H,1-4H3,(H2,19,23)(H,21,22)
• InChIKey: MPTIBVZFFDIPLE-UHFFFAOYSA-N
• XLogP: 7.56
• TPSA: 220.88 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 18
• Rotatable Bonds: 15
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	939.25
LogP ≤ 5	7.56
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	18

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[4-methyl-2-[(4-methylpiperazin-1-yl)methyl]-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]amino]-4-propan-2-yloxybenzamide;3-[[4-(4-methyl-2-methylsulfonyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]-4-propan-2-yloxybenzamide?

The IUPAC name of 3-[[4-[4-methyl-2-[(4-methylpiperazin-1-yl)methyl]-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]amino]-4-propan-2-yloxybenzamide;3-[[4-(4-methyl-2-methylsulfonyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]-4-propan-2-yloxybenzamide (CID 159636031) is 3-[[4-[4-methyl-2-[(4-methylpiperazin-1-yl)methyl]-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]amino]-4-propan-2-yloxybenzamide;3-[[4-(4-methyl-2-methylsulfonyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]-4-propan-2-yloxybenzamide.

What is the SMILES notation for 3-[[4-[4-methyl-2-[(4-methylpiperazin-1-yl)methyl]-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]amino]-4-propan-2-yloxybenzamide;3-[[4-(4-methyl-2-methylsulfonyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]-4-propan-2-yloxybenzamide?

The canonical SMILES for 3-[[4-[4-methyl-2-[(4-methylpiperazin-1-yl)methyl]-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]amino]-4-propan-2-yloxybenzamide;3-[[4-(4-methyl-2-methylsulfonyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]-4-propan-2-yloxybenzamide is Cc1nc(CN2CCN(C)CC2)sc1-c1csc(Nc2cc(C(N)=O)ccc2OC(C)C)n1.Cc1nc(S(C)(=O)=O)sc1-c1csc(Nc2cc(C(N)=O)ccc2OC(C)C)n1.

What is the InChIKey of 3-[[4-[4-methyl-2-[(4-methylpiperazin-1-yl)methyl]-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]amino]-4-propan-2-yloxybenzamide;3-[[4-(4-methyl-2-methylsulfonyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]-4-propan-2-yloxybenzamide?

The InChIKey is MPTIBVZFFDIPLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N6O2S2.C18H20N4O4S3/c1-14(2)31-19-6-5-16(22(24)30)11-17(19)26-23-27-18(13-32-23)21-15(3)25-20(33-21)12-29-9-7-28(4)8-10-29;1-9(2)26-14-6-5-11(16(19)23)7-12(14)21-17-22-13(8-27-17)15-10(3)20-18(28-15)29(4,24)25/h5-6,11,13-14H,7-10,12H2,1-4H3,(H2,24,30)(H,26,27);5-9H,1-4H3,(H2,19,23)(H,21,22).

What are the key properties of 3-[[4-[4-methyl-2-[(4-methylpiperazin-1-yl)methyl]-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]amino]-4-propan-2-yloxybenzamide;3-[[4-(4-methyl-2-methylsulfonyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]-4-propan-2-yloxybenzamide?

3-[[4-[4-methyl-2-[(4-methylpiperazin-1-yl)methyl]-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]amino]-4-propan-2-yloxybenzamide;3-[[4-(4-methyl-2-methylsulfonyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]-4-propan-2-yloxybenzamide has a molecular weight of 939.25 g/mol, XLogP of 7.56, 15 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[4-methyl-2-[(4-methylpiperazin-1-yl)methyl]-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]amino]-4-propan-2-yloxybenzamide;3-[[4-(4-methyl-2-methylsulfonyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]-4-propan-2-yloxybenzamide is sourced from PubChem (CID 159636031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 159636031 — identifiers, structure, computed properties (public domain)

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