3-(1,3-benzothiazol-7-ylsulfonyl)-1-[4-(3,5-dimethyl-2-pyridinyl)-2,6-dimethylpiperazin-1-yl]propan-1-one;3-(1,3-benzothiazol-7-ylsulfonyl)-1-[3-(5-ethynyl-2-pyridinyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]propan-1-one;3-(1,3-benzothiazol-7-ylsulfonyl)-1-[4-(5-ethynyl-2-pyridinyl)-2,6-dimethylpiperazin-1-yl]propan-1-one;3-(1,3-benzothiazol-7-ylsulfonyl)-1-[9-(5-ethynyl-2-pyridinyl)-3-oxa-7,9-diazabicyclo[3.3.1]nonan-7-yl]propan-1-one;1-[8-(3-ethynyl-4-fluorophenyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-3-[(6-fluoroimidazo[1,2-a]pyridin-5-yl)methylamino]propan-1-one;1-[8-(3-ethynyl-4-methylphenyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-3-imidazo[1,2-a]pyridin-5-ylsulfonylpropan-1-one

C142H147F2N25O17S9 — CID 167665068

IUPAC3-(1,3-benzothiazol-7-ylsulfonyl)-1-[4-(3,5-dimethyl-2-pyridinyl)-2,6-dimethylpiperazin-1-yl]propan-1-one;3-(1,3-benzothiazol-7-ylsulfonyl)-1-[3-(5-ethynyl-2-pyridinyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]propan-1-one;3-(1,3-benzothiazol-7-ylsulfonyl)-1-[4-(5-ethynyl-2-pyridinyl)-2,6-dimethylpiperazin-1-yl]propan-1-one;3-(1,3-benzothiazol-7-ylsulfonyl)-1-[9-(5-ethynyl-2-pyridinyl)-3-oxa-7,9-diazabicyclo[3.3.1]nonan-7-yl]propan-1-one;1-[8-(3-ethynyl-4-fluorophenyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-3-[(6-fluoroimidazo[1,2-a]pyridin-5-yl)methylamino]propan-1-one;1-[8-(3-ethynyl-4-methylphenyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-3-imidazo[1,2-a]pyridin-5-ylsulfonylpropan-1-one
SMILESC#Cc1cc(N2C3CCC2CN(C(=O)CCNCc2c(F)ccc4nccn24)C3)ccc1F.C#Cc1cc(N2C3CCC2CN(C(=O)CCS(=O)(=O)c2cccc4nccn24)C3)ccc1C.C#Cc1ccc(N2C3COCC2CN(C(=O)CCS(=O)(=O)c2cccc4ncsc24)C3)nc1.C#Cc1ccc(N2CC(C)N(C(=O)CCS(=O)(=O)c3cccc4ncsc34)C(C)C2)nc1.C#Cc1ccc(N2CC3CCC(C2)N3C(=O)CCS(=O)(=O)c2cccc3ncsc23)nc1.Cc1cnc(N2CC(C)N(C(=O)CCS(=O)(=O)c3cccc4ncsc34)C(C)C2)c(C)c1
InChIInChI=1S/C25H25F2N5O.C25H26N4O3S.C23H22N4O4S2.C23H22N4O3S2.C23H28N4O3S2.C23H24N4O3S2/c1-2-17-13-18(5-6-21(17)26)32-19-3-4-20(32)16-30(15-19)25(33)9-10-28-14-23-22(27)7-8-24-29-11-12-31(23)24;1-3-19-15-20(8-7-18(19)2)29-21-9-10-22(29)17-27(16-21)24(30)11-14-33(31,32)25-6-4-5-23-26-12-13-28(23)25;1-2-16-6-7-21(24-10-16)27-17-11-26(12-18(27)14-31-13-17)22(28)8-9-33(29,30)20-5-3-4-19-23(20)32-15-25-19;1-2-16-6-9-21(24-12-16)26-13-17-7-8-18(14-26)27(17)22(28)10-11-32(29,30)20-5-3-4-19-23(20)31-15-25-19;1-15-10-16(2)23(24-11-15)26-12-17(3)27(18(4)13-26)21(28)8-9-32(29,30)20-7-5-6-19-22(20)31-14-25-19;1-4-18-8-9-21(24-12-18)26-13-16(2)27(17(3)14-26)22(28)10-11-32(29,30)20-7-5-6-19-23(20)31-15-25-19/h1,5-8,11-13,19-20,28H,3-4,9-10,14-16H2;1,4-8,12-13,15,21-22H,9-11,14,16-17H2,2H3;1,3-7,10,15,17-18H,8-9,11-14H2;1,3-6,9,12,15,17-18H,7-8,10-11,13-14H2;5-7,10-11,14,17-18H,8-9,12-13H2,1-4H3;1,5-9,12,15-17H,10-11,13-14H2,2-3H3
InChIKeySMYREEYEBKKGGT-UHFFFAOYSA-N
MW2802.49 g/mol
LogP16.85
Rot. Bonds31

About 3-(1,3-benzothiazol-7-ylsulfonyl)-1-[4-(3,5-dimethyl-2-pyridinyl)-2,6-dimethylpiperazin-1-yl]propan-1-one;3-(1,3-benzothiazol-7-ylsulfonyl)-1-[3-(5-ethynyl-2-pyridinyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]propan-1-one;3-(1,3-benzothiazol-7-ylsulfonyl)-1-[4-(5-ethynyl-2-pyridinyl)-2,6-dimethylpiperazin-1-yl]propan-1-one;3-(1,3-benzothiazol-7-ylsulfonyl)-1-[9-(5-ethynyl-2-pyridinyl)-3-oxa-7,9-diazabicyclo[3.3.1]nonan-7-yl]propan-1-one;1-[8-(3-ethynyl-4-fluorophenyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-3-[(6-fluoroimidazo[1,2-a]pyridin-5-yl)methylamino]propan-1-one;1-[8-(3-ethynyl-4-methylphenyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-3-imidazo[1,2-a]pyridin-5-ylsulfonylpropan-1-one

3-(1,3-benzothiazol-7-ylsulfonyl)-1-[4-(3,5-dimethyl-2-pyridinyl)-2,6-dimethylpiperazin-1-yl]propan-1-one;3-(1,3-benzothiazol-7-ylsulfonyl)-1-[3-(5-ethynyl-2-pyridinyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]propan-1-one;3-(1,3-benzothiazol-7-ylsulfonyl)-1-[4-(5-ethynyl-2-pyridinyl)-2,6-dimethylpiperazin-1-yl]propan-1-one;3-(1,3-benzothiazol-7-ylsulfonyl)-1-[9-(5-ethynyl-2-pyridinyl)-3-oxa-7,9-diazabicyclo[3.3.1]nonan-7-yl]propan-1-one;1-[8-(3-ethynyl-4-fluorophenyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-3-[(6-fluoroimidazo[1,2-a]pyridin-5-yl)methylamino]propan-1-one;1-[8-(3-ethynyl-4-methylphenyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-3-imidazo[1,2-a]pyridin-5-ylsulfonylpropan-1-one (PubChem CID 167665068) has the molecular formula C142H147F2N25O17S9 and a molecular weight of 2802.49 g/mol. Its IUPAC name is 3-(1,3-benzothiazol-7-ylsulfonyl)-1-[4-(3,5-dimethyl-2-pyridinyl)-2,6-dimethylpiperazin-1-yl]propan-1-one;3-(1,3-benzothiazol-7-ylsulfonyl)-1-[3-(5-ethynyl-2-pyridinyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]propan-1-one;3-(1,3-benzothiazol-7-ylsulfonyl)-1-[4-(5-ethynyl-2-pyridinyl)-2,6-dimethylpiperazin-1-yl]propan-1-one;3-(1,3-benzothiazol-7-ylsulfonyl)-1-[9-(5-ethynyl-2-pyridinyl)-3-oxa-7,9-diazabicyclo[3.3.1]nonan-7-yl]propan-1-one;1-[8-(3-ethynyl-4-fluorophenyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-3-[(6-fluoroimidazo[1,2-a]pyridin-5-yl)methylamino]propan-1-one;1-[8-(3-ethynyl-4-methylphenyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-3-imidazo[1,2-a]pyridin-5-ylsulfonylpropan-1-one.

Molecular Properties

Compound Name3-(1,3-benzothiazol-7-ylsulfonyl)-1-[4-(3,5-dimethyl-2-pyridinyl)-2,6-dimethylpiperazin-1-yl]propan-1-one;3-(1,3-benzothiazol-7-ylsulfonyl)-1-[3-(5-ethynyl-2-pyridinyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]propan-1-one;3-(1,3-benzothiazol-7-ylsulfonyl)-1-[4-(5-ethynyl-2-pyridinyl)-2,6-dimethylpiperazin-1-yl]propan-1-one;3-(1,3-benzothiazol-7-ylsulfonyl)-1-[9-(5-ethynyl-2-pyridinyl)-3-oxa-7,9-diazabicyclo[3.3.1]nonan-7-yl]propan-1-one;1-[8-(3-ethynyl-4-fluorophenyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-3-[(6-fluoroimidazo[1,2-a]pyridin-5-yl)methylamino]propan-1-one;1-[8-(3-ethynyl-4-methylphenyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-3-imidazo[1,2-a]pyridin-5-ylsulfonylpropan-1-one
PubChem CID167665068
Molecular FormulaC142H147F2N25O17S9
Molecular Weight2802.49 g/mol
Exact Mass2799.89
IUPAC Name3-(1,3-benzothiazol-7-ylsulfonyl)-1-[4-(3,5-dimethyl-2-pyridinyl)-2,6-dimethylpiperazin-1-yl]propan-1-one;3-(1,3-benzothiazol-7-ylsulfonyl)-1-[3-(5-ethynyl-2-pyridinyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]propan-1-one;3-(1,3-benzothiazol-7-ylsulfonyl)-1-[4-(5-ethynyl-2-pyridinyl)-2,6-dimethylpiperazin-1-yl]propan-1-one;3-(1,3-benzothiazol-7-ylsulfonyl)-1-[9-(5-ethynyl-2-pyridinyl)-3-oxa-7,9-diazabicyclo[3.3.1]nonan-7-yl]propan-1-one;1-[8-(3-ethynyl-4-fluorophenyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-3-[(6-fluoroimidazo[1,2-a]pyridin-5-yl)methylamino]propan-1-one;1-[8-(3-ethynyl-4-methylphenyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-3-imidazo[1,2-a]pyridin-5-ylsulfonylpropan-1-one
SMILESC#Cc1cc(N2C3CCC2CN(C(=O)CCNCc2c(F)ccc4nccn24)C3)ccc1F.C#Cc1cc(N2C3CCC2CN(C(=O)CCS(=O)(=O)c2cccc4nccn24)C3)ccc1C.C#Cc1ccc(N2C3COCC2CN(C(=O)CCS(=O)(=O)c2cccc4ncsc24)C3)nc1.C#Cc1ccc(N2CC(C)N(C(=O)CCS(=O)(=O)c3cccc4ncsc34)C(C)C2)nc1.C#Cc1ccc(N2CC3CCC(C2)N3C(=O)CCS(=O)(=O)c2cccc3ncsc23)nc1.Cc1cnc(N2CC(C)N(C(=O)CCS(=O)(=O)c3cccc4ncsc34)C(C)C2)c(C)c1
InChIInChI=1S/C25H25F2N5O.C25H26N4O3S.C23H22N4O4S2.C23H22N4O3S2.C23H28N4O3S2.C23H24N4O3S2/c1-2-17-13-18(5-6-21(17)26)32-19-3-4-20(32)16-30(15-19)25(33)9-10-28-14-23-22(27)7-8-24-29-11-12-31(23)24;1-3-19-15-20(8-7-18(19)2)29-21-9-10-22(29)17-27(16-21)24(30)11-14-33(31,32)25-6-4-5-23-26-12-13-28(23)25;1-2-16-6-7-21(24-10-16)27-17-11-26(12-18(27)14-31-13-17)22(28)8-9-33(29,30)20-5-3-4-19-23(20)32-15-25-19;1-2-16-6-9-21(24-12-16)26-13-17-7-8-18(14-26)27(17)22(28)10-11-32(29,30)20-5-3-4-19-23(20)31-15-25-19;1-15-10-16(2)23(24-11-15)26-12-17(3)27(18(4)13-26)21(28)8-9-32(29,30)20-7-5-6-19-22(20)31-14-25-19;1-4-18-8-9-21(24-12-18)26-13-16(2)27(17(3)14-26)22(28)10-11-32(29,30)20-7-5-6-19-23(20)31-15-25-19/h1,5-8,11-13,19-20,28H,3-4,9-10,14-16H2;1,4-8,12-13,15,21-22H,9-11,14,16-17H2,2H3;1,3-7,10,15,17-18H,8-9,11-14H2;1,3-6,9,12,15,17-18H,7-8,10-11,13-14H2;5-7,10-11,14,17-18H,8-9,12-13H2,1-4H3;1,5-9,12,15-17H,10-11,13-14H2,2-3H3
InChIKeySMYREEYEBKKGGT-UHFFFAOYSA-N
XLogP16.85
TPSA470.98 Ų
H-Bond Donors1
H-Bond Acceptors40
Rotatable Bonds31
Heavy Atoms195
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002802.49
LogP ≤ 516.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1040

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 3-(1,3-benzothiazol-7-ylsulfonyl)-1-[4-(3,5-dimethyl-2-pyridinyl)-2,6-dimethylpiperazin-1-yl]propan-1-one;3-(1,3-benzothiazol-7-ylsulfonyl)-1-[3-(5-ethynyl-2-pyridinyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]propan-1-one;3-(1,3-benzothiazol-7-ylsulfonyl)-1-[4-(5-ethynyl-2-pyridinyl)-2,6-dimethylpiperazin-1-yl]propan-1-one;3-(1,3-benzothiazol-7-ylsulfonyl)-1-[9-(5-ethynyl-2-pyridinyl)-3-oxa-7,9-diazabicyclo[3.3.1]nonan-7-yl]propan-1-one;1-[8-(3-ethynyl-4-fluorophenyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-3-[(6-fluoroimidazo[1,2-a]pyridin-5-yl)methylamino]propan-1-one;1-[8-(3-ethynyl-4-methylphenyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-3-imidazo[1,2-a]pyridin-5-ylsulfonylpropan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzothiazol-7-ylsulfonyl)-1-[4-(3,5-dimethyl-2-pyridinyl)-2,6-dimethylpiperazin-1-yl]propan-1-one;3-(1,3-benzothiazol-7-ylsulfonyl)-1-[3-(5-ethynyl-2-pyridinyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]propan-1-one;3-(1,3-benzothiazol-7-ylsulfonyl)-1-[4-(5-ethynyl-2-pyridinyl)-2,6-dimethylpiperazin-1-yl]propan-1-one;3-(1,3-benzothiazol-7-ylsulfonyl)-1-[9-(5-ethynyl-2-pyridinyl)-3-oxa-7,9-diazabicyclo[3.3.1]nonan-7-yl]propan-1-one;1-[8-(3-ethynyl-4-fluorophenyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-3-[(6-fluoroimidazo[1,2-a]pyridin-5-yl)methylamino]propan-1-one;1-[8-(3-ethynyl-4-methylphenyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-3-imidazo[1,2-a]pyridin-5-ylsulfonylpropan-1-one?
The IUPAC name of 3-(1,3-benzothiazol-7-ylsulfonyl)-1-[4-(3,5-dimethyl-2-pyridinyl)-2,6-dimethylpiperazin-1-yl]propan-1-one;3-(1,3-benzothiazol-7-ylsulfonyl)-1-[3-(5-ethynyl-2-pyridinyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]propan-1-one;3-(1,3-benzothiazol-7-ylsulfonyl)-1-[4-(5-ethynyl-2-pyridinyl)-2,6-dimethylpiperazin-1-yl]propan-1-one;3-(1,3-benzothiazol-7-ylsulfonyl)-1-[9-(5-ethynyl-2-pyridinyl)-3-oxa-7,9-diazabicyclo[3.3.1]nonan-7-yl]propan-1-one;1-[8-(3-ethynyl-4-fluorophenyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-3-[(6-fluoroimidazo[1,2-a]pyridin-5-yl)methylamino]propan-1-one;1-[8-(3-ethynyl-4-methylphenyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-3-imidazo[1,2-a]pyridin-5-ylsulfonylpropan-1-one (CID 167665068) is 3-(1,3-benzothiazol-7-ylsulfonyl)-1-[4-(3,5-dimethyl-2-pyridinyl)-2,6-dimethylpiperazin-1-yl]propan-1-one;3-(1,3-benzothiazol-7-ylsulfonyl)-1-[3-(5-ethynyl-2-pyridinyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]propan-1-one;3-(1,3-benzothiazol-7-ylsulfonyl)-1-[4-(5-ethynyl-2-pyridinyl)-2,6-dimethylpiperazin-1-yl]propan-1-one;3-(1,3-benzothiazol-7-ylsulfonyl)-1-[9-(5-ethynyl-2-pyridinyl)-3-oxa-7,9-diazabicyclo[3.3.1]nonan-7-yl]propan-1-one;1-[8-(3-ethynyl-4-fluorophenyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-3-[(6-fluoroimidazo[1,2-a]pyridin-5-yl)methylamino]propan-1-one;1-[8-(3-ethynyl-4-methylphenyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-3-imidazo[1,2-a]pyridin-5-ylsulfonylpropan-1-one.
What is the SMILES notation for 3-(1,3-benzothiazol-7-ylsulfonyl)-1-[4-(3,5-dimethyl-2-pyridinyl)-2,6-dimethylpiperazin-1-yl]propan-1-one;3-(1,3-benzothiazol-7-ylsulfonyl)-1-[3-(5-ethynyl-2-pyridinyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]propan-1-one;3-(1,3-benzothiazol-7-ylsulfonyl)-1-[4-(5-ethynyl-2-pyridinyl)-2,6-dimethylpiperazin-1-yl]propan-1-one;3-(1,3-benzothiazol-7-ylsulfonyl)-1-[9-(5-ethynyl-2-pyridinyl)-3-oxa-7,9-diazabicyclo[3.3.1]nonan-7-yl]propan-1-one;1-[8-(3-ethynyl-4-fluorophenyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-3-[(6-fluoroimidazo[1,2-a]pyridin-5-yl)methylamino]propan-1-one;1-[8-(3-ethynyl-4-methylphenyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-3-imidazo[1,2-a]pyridin-5-ylsulfonylpropan-1-one?
The canonical SMILES for 3-(1,3-benzothiazol-7-ylsulfonyl)-1-[4-(3,5-dimethyl-2-pyridinyl)-2,6-dimethylpiperazin-1-yl]propan-1-one;3-(1,3-benzothiazol-7-ylsulfonyl)-1-[3-(5-ethynyl-2-pyridinyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]propan-1-one;3-(1,3-benzothiazol-7-ylsulfonyl)-1-[4-(5-ethynyl-2-pyridinyl)-2,6-dimethylpiperazin-1-yl]propan-1-one;3-(1,3-benzothiazol-7-ylsulfonyl)-1-[9-(5-ethynyl-2-pyridinyl)-3-oxa-7,9-diazabicyclo[3.3.1]nonan-7-yl]propan-1-one;1-[8-(3-ethynyl-4-fluorophenyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-3-[(6-fluoroimidazo[1,2-a]pyridin-5-yl)methylamino]propan-1-one;1-[8-(3-ethynyl-4-methylphenyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-3-imidazo[1,2-a]pyridin-5-ylsulfonylpropan-1-one is C#Cc1cc(N2C3CCC2CN(C(=O)CCNCc2c(F)ccc4nccn24)C3)ccc1F.C#Cc1cc(N2C3CCC2CN(C(=O)CCS(=O)(=O)c2cccc4nccn24)C3)ccc1C.C#Cc1ccc(N2C3COCC2CN(C(=O)CCS(=O)(=O)c2cccc4ncsc24)C3)nc1.C#Cc1ccc(N2CC(C)N(C(=O)CCS(=O)(=O)c3cccc4ncsc34)C(C)C2)nc1.C#Cc1ccc(N2CC3CCC(C2)N3C(=O)CCS(=O)(=O)c2cccc3ncsc23)nc1.Cc1cnc(N2CC(C)N(C(=O)CCS(=O)(=O)c3cccc4ncsc34)C(C)C2)c(C)c1.
What is the InChIKey of 3-(1,3-benzothiazol-7-ylsulfonyl)-1-[4-(3,5-dimethyl-2-pyridinyl)-2,6-dimethylpiperazin-1-yl]propan-1-one;3-(1,3-benzothiazol-7-ylsulfonyl)-1-[3-(5-ethynyl-2-pyridinyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]propan-1-one;3-(1,3-benzothiazol-7-ylsulfonyl)-1-[4-(5-ethynyl-2-pyridinyl)-2,6-dimethylpiperazin-1-yl]propan-1-one;3-(1,3-benzothiazol-7-ylsulfonyl)-1-[9-(5-ethynyl-2-pyridinyl)-3-oxa-7,9-diazabicyclo[3.3.1]nonan-7-yl]propan-1-one;1-[8-(3-ethynyl-4-fluorophenyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-3-[(6-fluoroimidazo[1,2-a]pyridin-5-yl)methylamino]propan-1-one;1-[8-(3-ethynyl-4-methylphenyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-3-imidazo[1,2-a]pyridin-5-ylsulfonylpropan-1-one?
The InChIKey is SMYREEYEBKKGGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F2N5O.C25H26N4O3S.C23H22N4O4S2.C23H22N4O3S2.C23H28N4O3S2.C23H24N4O3S2/c1-2-17-13-18(5-6-21(17)26)32-19-3-4-20(32)16-30(15-19)25(33)9-10-28-14-23-22(27)7-8-24-29-11-12-31(23)24;1-3-19-15-20(8-7-18(19)2)29-21-9-10-22(29)17-27(16-21)24(30)11-14-33(31,32)25-6-4-5-23-26-12-13-28(23)25;1-2-16-6-7-21(24-10-16)27-17-11-26(12-18(27)14-31-13-17)22(28)8-9-33(29,30)20-5-3-4-19-23(20)32-15-25-19;1-2-16-6-9-21(24-12-16)26-13-17-7-8-18(14-26)27(17)22(28)10-11-32(29,30)20-5-3-4-19-23(20)31-15-25-19;1-15-10-16(2)23(24-11-15)26-12-17(3)27(18(4)13-26)21(28)8-9-32(29,30)20-7-5-6-19-22(20)31-14-25-19;1-4-18-8-9-21(24-12-18)26-13-16(2)27(17(3)14-26)22(28)10-11-32(29,30)20-7-5-6-19-23(20)31-15-25-19/h1,5-8,11-13,19-20,28H,3-4,9-10,14-16H2;1,4-8,12-13,15,21-22H,9-11,14,16-17H2,2H3;1,3-7,10,15,17-18H,8-9,11-14H2;1,3-6,9,12,15,17-18H,7-8,10-11,13-14H2;5-7,10-11,14,17-18H,8-9,12-13H2,1-4H3;1,5-9,12,15-17H,10-11,13-14H2,2-3H3.
What are the key properties of 3-(1,3-benzothiazol-7-ylsulfonyl)-1-[4-(3,5-dimethyl-2-pyridinyl)-2,6-dimethylpiperazin-1-yl]propan-1-one;3-(1,3-benzothiazol-7-ylsulfonyl)-1-[3-(5-ethynyl-2-pyridinyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]propan-1-one;3-(1,3-benzothiazol-7-ylsulfonyl)-1-[4-(5-ethynyl-2-pyridinyl)-2,6-dimethylpiperazin-1-yl]propan-1-one;3-(1,3-benzothiazol-7-ylsulfonyl)-1-[9-(5-ethynyl-2-pyridinyl)-3-oxa-7,9-diazabicyclo[3.3.1]nonan-7-yl]propan-1-one;1-[8-(3-ethynyl-4-fluorophenyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-3-[(6-fluoroimidazo[1,2-a]pyridin-5-yl)methylamino]propan-1-one;1-[8-(3-ethynyl-4-methylphenyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-3-imidazo[1,2-a]pyridin-5-ylsulfonylpropan-1-one?
3-(1,3-benzothiazol-7-ylsulfonyl)-1-[4-(3,5-dimethyl-2-pyridinyl)-2,6-dimethylpiperazin-1-yl]propan-1-one;3-(1,3-benzothiazol-7-ylsulfonyl)-1-[3-(5-ethynyl-2-pyridinyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]propan-1-one;3-(1,3-benzothiazol-7-ylsulfonyl)-1-[4-(5-ethynyl-2-pyridinyl)-2,6-dimethylpiperazin-1-yl]propan-1-one;3-(1,3-benzothiazol-7-ylsulfonyl)-1-[9-(5-ethynyl-2-pyridinyl)-3-oxa-7,9-diazabicyclo[3.3.1]nonan-7-yl]propan-1-one;1-[8-(3-ethynyl-4-fluorophenyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-3-[(6-fluoroimidazo[1,2-a]pyridin-5-yl)methylamino]propan-1-one;1-[8-(3-ethynyl-4-methylphenyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-3-imidazo[1,2-a]pyridin-5-ylsulfonylpropan-1-one has a molecular weight of 2802.49 g/mol, XLogP of 16.85, 31 rotatable bonds, 1 hydrogen bond donors, and 40 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzothiazol-7-ylsulfonyl)-1-[4-(3,5-dimethyl-2-pyridinyl)-2,6-dimethylpiperazin-1-yl]propan-1-one;3-(1,3-benzothiazol-7-ylsulfonyl)-1-[3-(5-ethynyl-2-pyridinyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]propan-1-one;3-(1,3-benzothiazol-7-ylsulfonyl)-1-[4-(5-ethynyl-2-pyridinyl)-2,6-dimethylpiperazin-1-yl]propan-1-one;3-(1,3-benzothiazol-7-ylsulfonyl)-1-[9-(5-ethynyl-2-pyridinyl)-3-oxa-7,9-diazabicyclo[3.3.1]nonan-7-yl]propan-1-one;1-[8-(3-ethynyl-4-fluorophenyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-3-[(6-fluoroimidazo[1,2-a]pyridin-5-yl)methylamino]propan-1-one;1-[8-(3-ethynyl-4-methylphenyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-3-imidazo[1,2-a]pyridin-5-ylsulfonylpropan-1-one is sourced from PubChem (CID 167665068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).