1-[4-(1,3-benzoxazol-2-ylmethyl)piperazin-1-yl]-2-methylpropan-1-one;1-[4-[(5-chloro-1,3-benzothiazol-2-yl)methyl]piperazin-1-yl]-2-methylpropan-1-one;1-[4-[(7-chloro-1,3-benzoxazol-2-yl)methyl]piperazin-1-yl]-2-methylpropan-1-one;N-(5-chloro-2-pyridinyl)-2-[4-(2-methylpropanoyl)piperazin-1-yl]acetamide;N-ethyl-N-(4-fluorophenyl)-2-[4-(2-methylpropanoyl)piperazin-1-yl]acetamide;2-methyl-1-[4-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]piperazin-1-yl]propan-1-one

C98H128Cl3F4N19O10S2 — CID 161373857

About 1-[4-(1,3-benzoxazol-2-ylmethyl)piperazin-1-yl]-2-methylpropan-1-one;1-[4-[(5-chloro-1,3-benzothiazol-2-yl)methyl]piperazin-1-yl]-2-methylpropan-1-one;1-[4-[(7-chloro-1,3-benzoxazol-2-yl)methyl]piperazin-1-yl]-2-methylpropan-1-one;N-(5-chloro-2-pyridinyl)-2-[4-(2-methylpropanoyl)piperazin-1-yl]acetamide;N-ethyl-N-(4-fluorophenyl)-2-[4-(2-methylpropanoyl)piperazin-1-yl]acetamide;2-methyl-1-[4-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]piperazin-1-yl]propan-1-one

1-[4-(1,3-benzoxazol-2-ylmethyl)piperazin-1-yl]-2-methylpropan-1-one;1-[4-[(5-chloro-1,3-benzothiazol-2-yl)methyl]piperazin-1-yl]-2-methylpropan-1-one;1-[4-[(7-chloro-1,3-benzoxazol-2-yl)methyl]piperazin-1-yl]-2-methylpropan-1-one;N-(5-chloro-2-pyridinyl)-2-[4-(2-methylpropanoyl)piperazin-1-yl]acetamide;N-ethyl-N-(4-fluorophenyl)-2-[4-(2-methylpropanoyl)piperazin-1-yl]acetamide;2-methyl-1-[4-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]piperazin-1-yl]propan-1-one (PubChem CID 161373857) has the molecular formula C98H128Cl3F4N19O10S2 and a molecular weight of 1978.71 g/mol. Its IUPAC name is 1-[4-(1,3-benzoxazol-2-ylmethyl)piperazin-1-yl]-2-methylpropan-1-one;1-[4-[(5-chloro-1,3-benzothiazol-2-yl)methyl]piperazin-1-yl]-2-methylpropan-1-one;1-[4-[(7-chloro-1,3-benzoxazol-2-yl)methyl]piperazin-1-yl]-2-methylpropan-1-one;N-(5-chloro-2-pyridinyl)-2-[4-(2-methylpropanoyl)piperazin-1-yl]acetamide;N-ethyl-N-(4-fluorophenyl)-2-[4-(2-methylpropanoyl)piperazin-1-yl]acetamide;2-methyl-1-[4-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]piperazin-1-yl]propan-1-one.

Molecular Properties

• Compound Name: 1-[4-(1,3-benzoxazol-2-ylmethyl)piperazin-1-yl]-2-methylpropan-1-one;1-[4-[(5-chloro-1,3-benzothiazol-2-yl)methyl]piperazin-1-yl]-2-methylpropan-1-one;1-[4-[(7-chloro-1,3-benzoxazol-2-yl)methyl]piperazin-1-yl]-2-methylpropan-1-one;N-(5-chloro-2-pyridinyl)-2-[4-(2-methylpropanoyl)piperazin-1-yl]acetamide;N-ethyl-N-(4-fluorophenyl)-2-[4-(2-methylpropanoyl)piperazin-1-yl]acetamide;2-methyl-1-[4-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]piperazin-1-yl]propan-1-one
• PubChem CID: 161373857
• Molecular Formula: C98H128Cl3F4N19O10S2
• Molecular Weight: 1978.71 g/mol
• Exact Mass: 1975.85
• IUPAC Name: 1-[4-(1,3-benzoxazol-2-ylmethyl)piperazin-1-yl]-2-methylpropan-1-one;1-[4-[(5-chloro-1,3-benzothiazol-2-yl)methyl]piperazin-1-yl]-2-methylpropan-1-one;1-[4-[(7-chloro-1,3-benzoxazol-2-yl)methyl]piperazin-1-yl]-2-methylpropan-1-one;N-(5-chloro-2-pyridinyl)-2-[4-(2-methylpropanoyl)piperazin-1-yl]acetamide;N-ethyl-N-(4-fluorophenyl)-2-[4-(2-methylpropanoyl)piperazin-1-yl]acetamide;2-methyl-1-[4-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]piperazin-1-yl]propan-1-one
• SMILES: CC(C)C(=O)N1CCN(CC(=O)Nc2ccc(Cl)cn2)CC1.CC(C)C(=O)N1CCN(Cc2nc3cc(C(F)(F)F)ccc3s2)CC1.CC(C)C(=O)N1CCN(Cc2nc3cc(Cl)ccc3s2)CC1.CC(C)C(=O)N1CCN(Cc2nc3cccc(Cl)c3o2)CC1.CC(C)C(=O)N1CCN(Cc2nc3ccccc3o2)CC1.CCN(C(=O)CN1CCN(C(=O)C(C)C)CC1)c1ccc(F)cc1
• InChI: InChI=1S/C18H26FN3O2.C17H20F3N3OS.C16H20ClN3O2.C16H20ClN3OS.C16H21N3O2.C15H21ClN4O2/c1-4-22(16-7-5-15(19)6-8-16)17(23)13-20-9-11-21(12-10-20)18(24)14(2)3;1-11(2)16(24)23-7-5-22(6-8-23)10-15-21-13-9-12(17(18,19)20)3-4-14(13)25-15;1-11(2)16(21)20-8-6-19(7-9-20)10-14-18-13-5-3-4-12(17)15(13)22-14;1-11(2)16(21)20-7-5-19(6-8-20)10-15-18-13-9-12(17)3-4-14(13)22-15;1-12(2)16(20)19-9-7-18(8-10-19)11-15-17-13-5-3-4-6-14(13)21-15;1-11(2)15(22)20-7-5-19(6-8-20)10-14(21)18-13-4-3-12(16)9-17-13/h5-8,14H,4,9-13H2,1-3H3;3-4,9,11H,5-8,10H2,1-2H3;3-5,11H,6-10H2,1-2H3;3-4,9,11H,5-8,10H2,1-2H3;3-6,12H,7-11H2,1-2H3;3-4,9,11H,5-8,10H2,1-2H3,(H,17,18,21)
• InChIKey: VQUZVMDMDOUDEE-UHFFFAOYSA-N
• XLogP: 15.23
• TPSA: 281.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 23
• Rotatable Bonds: 21
• Heavy Atoms: 136
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1978.71
LogP ≤ 5	15.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	23

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1,3-benzoxazol-2-ylmethyl)piperazin-1-yl]-2-methylpropan-1-one;1-[4-[(5-chloro-1,3-benzothiazol-2-yl)methyl]piperazin-1-yl]-2-methylpropan-1-one;1-[4-[(7-chloro-1,3-benzoxazol-2-yl)methyl]piperazin-1-yl]-2-methylpropan-1-one;N-(5-chloro-2-pyridinyl)-2-[4-(2-methylpropanoyl)piperazin-1-yl]acetamide;N-ethyl-N-(4-fluorophenyl)-2-[4-(2-methylpropanoyl)piperazin-1-yl]acetamide;2-methyl-1-[4-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]piperazin-1-yl]propan-1-one?

The IUPAC name of 1-[4-(1,3-benzoxazol-2-ylmethyl)piperazin-1-yl]-2-methylpropan-1-one;1-[4-[(5-chloro-1,3-benzothiazol-2-yl)methyl]piperazin-1-yl]-2-methylpropan-1-one;1-[4-[(7-chloro-1,3-benzoxazol-2-yl)methyl]piperazin-1-yl]-2-methylpropan-1-one;N-(5-chloro-2-pyridinyl)-2-[4-(2-methylpropanoyl)piperazin-1-yl]acetamide;N-ethyl-N-(4-fluorophenyl)-2-[4-(2-methylpropanoyl)piperazin-1-yl]acetamide;2-methyl-1-[4-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]piperazin-1-yl]propan-1-one (CID 161373857) is 1-[4-(1,3-benzoxazol-2-ylmethyl)piperazin-1-yl]-2-methylpropan-1-one;1-[4-[(5-chloro-1,3-benzothiazol-2-yl)methyl]piperazin-1-yl]-2-methylpropan-1-one;1-[4-[(7-chloro-1,3-benzoxazol-2-yl)methyl]piperazin-1-yl]-2-methylpropan-1-one;N-(5-chloro-2-pyridinyl)-2-[4-(2-methylpropanoyl)piperazin-1-yl]acetamide;N-ethyl-N-(4-fluorophenyl)-2-[4-(2-methylpropanoyl)piperazin-1-yl]acetamide;2-methyl-1-[4-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]piperazin-1-yl]propan-1-one.

What is the SMILES notation for 1-[4-(1,3-benzoxazol-2-ylmethyl)piperazin-1-yl]-2-methylpropan-1-one;1-[4-[(5-chloro-1,3-benzothiazol-2-yl)methyl]piperazin-1-yl]-2-methylpropan-1-one;1-[4-[(7-chloro-1,3-benzoxazol-2-yl)methyl]piperazin-1-yl]-2-methylpropan-1-one;N-(5-chloro-2-pyridinyl)-2-[4-(2-methylpropanoyl)piperazin-1-yl]acetamide;N-ethyl-N-(4-fluorophenyl)-2-[4-(2-methylpropanoyl)piperazin-1-yl]acetamide;2-methyl-1-[4-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]piperazin-1-yl]propan-1-one?

The canonical SMILES for 1-[4-(1,3-benzoxazol-2-ylmethyl)piperazin-1-yl]-2-methylpropan-1-one;1-[4-[(5-chloro-1,3-benzothiazol-2-yl)methyl]piperazin-1-yl]-2-methylpropan-1-one;1-[4-[(7-chloro-1,3-benzoxazol-2-yl)methyl]piperazin-1-yl]-2-methylpropan-1-one;N-(5-chloro-2-pyridinyl)-2-[4-(2-methylpropanoyl)piperazin-1-yl]acetamide;N-ethyl-N-(4-fluorophenyl)-2-[4-(2-methylpropanoyl)piperazin-1-yl]acetamide;2-methyl-1-[4-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]piperazin-1-yl]propan-1-one is CC(C)C(=O)N1CCN(CC(=O)Nc2ccc(Cl)cn2)CC1.CC(C)C(=O)N1CCN(Cc2nc3cc(C(F)(F)F)ccc3s2)CC1.CC(C)C(=O)N1CCN(Cc2nc3cc(Cl)ccc3s2)CC1.CC(C)C(=O)N1CCN(Cc2nc3cccc(Cl)c3o2)CC1.CC(C)C(=O)N1CCN(Cc2nc3ccccc3o2)CC1.CCN(C(=O)CN1CCN(C(=O)C(C)C)CC1)c1ccc(F)cc1.

What is the InChIKey of 1-[4-(1,3-benzoxazol-2-ylmethyl)piperazin-1-yl]-2-methylpropan-1-one;1-[4-[(5-chloro-1,3-benzothiazol-2-yl)methyl]piperazin-1-yl]-2-methylpropan-1-one;1-[4-[(7-chloro-1,3-benzoxazol-2-yl)methyl]piperazin-1-yl]-2-methylpropan-1-one;N-(5-chloro-2-pyridinyl)-2-[4-(2-methylpropanoyl)piperazin-1-yl]acetamide;N-ethyl-N-(4-fluorophenyl)-2-[4-(2-methylpropanoyl)piperazin-1-yl]acetamide;2-methyl-1-[4-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]piperazin-1-yl]propan-1-one?

The InChIKey is VQUZVMDMDOUDEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26FN3O2.C17H20F3N3OS.C16H20ClN3O2.C16H20ClN3OS.C16H21N3O2.C15H21ClN4O2/c1-4-22(16-7-5-15(19)6-8-16)17(23)13-20-9-11-21(12-10-20)18(24)14(2)3;1-11(2)16(24)23-7-5-22(6-8-23)10-15-21-13-9-12(17(18,19)20)3-4-14(13)25-15;1-11(2)16(21)20-8-6-19(7-9-20)10-14-18-13-5-3-4-12(17)15(13)22-14;1-11(2)16(21)20-7-5-19(6-8-20)10-15-18-13-9-12(17)3-4-14(13)22-15;1-12(2)16(20)19-9-7-18(8-10-19)11-15-17-13-5-3-4-6-14(13)21-15;1-11(2)15(22)20-7-5-19(6-8-20)10-14(21)18-13-4-3-12(16)9-17-13/h5-8,14H,4,9-13H2,1-3H3;3-4,9,11H,5-8,10H2,1-2H3;3-5,11H,6-10H2,1-2H3;3-4,9,11H,5-8,10H2,1-2H3;3-6,12H,7-11H2,1-2H3;3-4,9,11H,5-8,10H2,1-2H3,(H,17,18,21).

What are the key properties of 1-[4-(1,3-benzoxazol-2-ylmethyl)piperazin-1-yl]-2-methylpropan-1-one;1-[4-[(5-chloro-1,3-benzothiazol-2-yl)methyl]piperazin-1-yl]-2-methylpropan-1-one;1-[4-[(7-chloro-1,3-benzoxazol-2-yl)methyl]piperazin-1-yl]-2-methylpropan-1-one;N-(5-chloro-2-pyridinyl)-2-[4-(2-methylpropanoyl)piperazin-1-yl]acetamide;N-ethyl-N-(4-fluorophenyl)-2-[4-(2-methylpropanoyl)piperazin-1-yl]acetamide;2-methyl-1-[4-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]piperazin-1-yl]propan-1-one?

1-[4-(1,3-benzoxazol-2-ylmethyl)piperazin-1-yl]-2-methylpropan-1-one;1-[4-[(5-chloro-1,3-benzothiazol-2-yl)methyl]piperazin-1-yl]-2-methylpropan-1-one;1-[4-[(7-chloro-1,3-benzoxazol-2-yl)methyl]piperazin-1-yl]-2-methylpropan-1-one;N-(5-chloro-2-pyridinyl)-2-[4-(2-methylpropanoyl)piperazin-1-yl]acetamide;N-ethyl-N-(4-fluorophenyl)-2-[4-(2-methylpropanoyl)piperazin-1-yl]acetamide;2-methyl-1-[4-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]piperazin-1-yl]propan-1-one has a molecular weight of 1978.71 g/mol, XLogP of 15.23, 21 rotatable bonds, 1 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(1,3-benzoxazol-2-ylmethyl)piperazin-1-yl]-2-methylpropan-1-one;1-[4-[(5-chloro-1,3-benzothiazol-2-yl)methyl]piperazin-1-yl]-2-methylpropan-1-one;1-[4-[(7-chloro-1,3-benzoxazol-2-yl)methyl]piperazin-1-yl]-2-methylpropan-1-one;N-(5-chloro-2-pyridinyl)-2-[4-(2-methylpropanoyl)piperazin-1-yl]acetamide;N-ethyl-N-(4-fluorophenyl)-2-[4-(2-methylpropanoyl)piperazin-1-yl]acetamide;2-methyl-1-[4-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]piperazin-1-yl]propan-1-one is sourced from PubChem (CID 161373857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).