About N-[4-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-3-pyridinyl]-5-(5,6-dimethoxy-3-oxo-1H-isoindol-2-yl)-1,3,4-thiadiazole-2-carboxamide;5-(1H-benzimidazol-2-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1,3,4-thiadiazole-2-carboxamide;N-[4-(2,7-diazaspiro[3.5]nonan-2-yl)-3-pyridinyl]-5-(5,6-dimethoxy-3-oxo-1H-isoindol-2-yl)-1,3,4-thiadiazole-2-carboxamide;N-[4-(2,7-diazaspiro[3.5]nonan-7-yl)-3-pyridinyl]-5-(5,6-dimethoxy-3-oxo-1H-isoindol-2-yl)-1,3,4-thiadiazole-2-carboxamide;N-[4-(1,4-diazepan-1-yl)-3-pyridinyl]-5-(5,6-dimethoxy-3-oxo-1H-isoindol-2-yl)-1,3,4-thiadiazole-2-carboxamide;5-(3-methyl-2-oxobenzimidazol-1-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1,3,4-thiadiazole-2-carboxamide
N-[4-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-3-pyridinyl]-5-(5,6-dimethoxy-3-oxo-1H-isoindol-2-yl)-1,3,4-thiadiazole-2-carboxamide;5-(1H-benzimidazol-2-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1,3,4-thiadiazole-2-carboxamide;N-[4-(2,7-diazaspiro[3.5]nonan-2-yl)-3-pyridinyl]-5-(5,6-dimethoxy-3-oxo-1H-isoindol-2-yl)-1,3,4-thiadiazole-2-carboxamide;N-[4-(2,7-diazaspiro[3.5]nonan-7-yl)-3-pyridinyl]-5-(5,6-dimethoxy-3-oxo-1H-isoindol-2-yl)-1,3,4-thiadiazole-2-carboxamide;N-[4-(1,4-diazepan-1-yl)-3-pyridinyl]-5-(5,6-dimethoxy-3-oxo-1H-isoindol-2-yl)-1,3,4-thiadiazole-2-carboxamide;5-(3-methyl-2-oxobenzimidazol-1-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1,3,4-thiadiazole-2-carboxamide (PubChem CID 158072171) has the molecular formula C136H142N44O19S6
and a molecular weight of 2889.32 g/mol. Its IUPAC name is N-[4-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-3-pyridinyl]-5-(5,6-dimethoxy-3-oxo-1H-isoindol-2-yl)-1,3,4-thiadiazole-2-carboxamide;5-(1H-benzimidazol-2-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1,3,4-thiadiazole-2-carboxamide;N-[4-(2,7-diazaspiro[3.5]nonan-2-yl)-3-pyridinyl]-5-(5,6-dimethoxy-3-oxo-1H-isoindol-2-yl)-1,3,4-thiadiazole-2-carboxamide;N-[4-(2,7-diazaspiro[3.5]nonan-7-yl)-3-pyridinyl]-5-(5,6-dimethoxy-3-oxo-1H-isoindol-2-yl)-1,3,4-thiadiazole-2-carboxamide;N-[4-(1,4-diazepan-1-yl)-3-pyridinyl]-5-(5,6-dimethoxy-3-oxo-1H-isoindol-2-yl)-1,3,4-thiadiazole-2-carboxamide;5-(3-methyl-2-oxobenzimidazol-1-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1,3,4-thiadiazole-2-carboxamide.
Frequently Asked Questions
What is the IUPAC name of N-[4-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-3-pyridinyl]-5-(5,6-dimethoxy-3-oxo-1H-isoindol-2-yl)-1,3,4-thiadiazole-2-carboxamide;5-(1H-benzimidazol-2-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1,3,4-thiadiazole-2-carboxamide;N-[4-(2,7-diazaspiro[3.5]nonan-2-yl)-3-pyridinyl]-5-(5,6-dimethoxy-3-oxo-1H-isoindol-2-yl)-1,3,4-thiadiazole-2-carboxamide;N-[4-(2,7-diazaspiro[3.5]nonan-7-yl)-3-pyridinyl]-5-(5,6-dimethoxy-3-oxo-1H-isoindol-2-yl)-1,3,4-thiadiazole-2-carboxamide;N-[4-(1,4-diazepan-1-yl)-3-pyridinyl]-5-(5,6-dimethoxy-3-oxo-1H-isoindol-2-yl)-1,3,4-thiadiazole-2-carboxamide;5-(3-methyl-2-oxobenzimidazol-1-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1,3,4-thiadiazole-2-carboxamide?
The IUPAC name of N-[4-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-3-pyridinyl]-5-(5,6-dimethoxy-3-oxo-1H-isoindol-2-yl)-1,3,4-thiadiazole-2-carboxamide;5-(1H-benzimidazol-2-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1,3,4-thiadiazole-2-carboxamide;N-[4-(2,7-diazaspiro[3.5]nonan-2-yl)-3-pyridinyl]-5-(5,6-dimethoxy-3-oxo-1H-isoindol-2-yl)-1,3,4-thiadiazole-2-carboxamide;N-[4-(2,7-diazaspiro[3.5]nonan-7-yl)-3-pyridinyl]-5-(5,6-dimethoxy-3-oxo-1H-isoindol-2-yl)-1,3,4-thiadiazole-2-carboxamide;N-[4-(1,4-diazepan-1-yl)-3-pyridinyl]-5-(5,6-dimethoxy-3-oxo-1H-isoindol-2-yl)-1,3,4-thiadiazole-2-carboxamide;5-(3-methyl-2-oxobenzimidazol-1-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1,3,4-thiadiazole-2-carboxamide (CID 158072171) is N-[4-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-3-pyridinyl]-5-(5,6-dimethoxy-3-oxo-1H-isoindol-2-yl)-1,3,4-thiadiazole-2-carboxamide;5-(1H-benzimidazol-2-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1,3,4-thiadiazole-2-carboxamide;N-[4-(2,7-diazaspiro[3.5]nonan-2-yl)-3-pyridinyl]-5-(5,6-dimethoxy-3-oxo-1H-isoindol-2-yl)-1,3,4-thiadiazole-2-carboxamide;N-[4-(2,7-diazaspiro[3.5]nonan-7-yl)-3-pyridinyl]-5-(5,6-dimethoxy-3-oxo-1H-isoindol-2-yl)-1,3,4-thiadiazole-2-carboxamide;N-[4-(1,4-diazepan-1-yl)-3-pyridinyl]-5-(5,6-dimethoxy-3-oxo-1H-isoindol-2-yl)-1,3,4-thiadiazole-2-carboxamide;5-(3-methyl-2-oxobenzimidazol-1-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1,3,4-thiadiazole-2-carboxamide.
What is the SMILES notation for N-[4-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-3-pyridinyl]-5-(5,6-dimethoxy-3-oxo-1H-isoindol-2-yl)-1,3,4-thiadiazole-2-carboxamide;5-(1H-benzimidazol-2-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1,3,4-thiadiazole-2-carboxamide;N-[4-(2,7-diazaspiro[3.5]nonan-2-yl)-3-pyridinyl]-5-(5,6-dimethoxy-3-oxo-1H-isoindol-2-yl)-1,3,4-thiadiazole-2-carboxamide;N-[4-(2,7-diazaspiro[3.5]nonan-7-yl)-3-pyridinyl]-5-(5,6-dimethoxy-3-oxo-1H-isoindol-2-yl)-1,3,4-thiadiazole-2-carboxamide;N-[4-(1,4-diazepan-1-yl)-3-pyridinyl]-5-(5,6-dimethoxy-3-oxo-1H-isoindol-2-yl)-1,3,4-thiadiazole-2-carboxamide;5-(3-methyl-2-oxobenzimidazol-1-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1,3,4-thiadiazole-2-carboxamide?
The canonical SMILES for N-[4-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-3-pyridinyl]-5-(5,6-dimethoxy-3-oxo-1H-isoindol-2-yl)-1,3,4-thiadiazole-2-carboxamide;5-(1H-benzimidazol-2-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1,3,4-thiadiazole-2-carboxamide;N-[4-(2,7-diazaspiro[3.5]nonan-2-yl)-3-pyridinyl]-5-(5,6-dimethoxy-3-oxo-1H-isoindol-2-yl)-1,3,4-thiadiazole-2-carboxamide;N-[4-(2,7-diazaspiro[3.5]nonan-7-yl)-3-pyridinyl]-5-(5,6-dimethoxy-3-oxo-1H-isoindol-2-yl)-1,3,4-thiadiazole-2-carboxamide;N-[4-(1,4-diazepan-1-yl)-3-pyridinyl]-5-(5,6-dimethoxy-3-oxo-1H-isoindol-2-yl)-1,3,4-thiadiazole-2-carboxamide;5-(3-methyl-2-oxobenzimidazol-1-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1,3,4-thiadiazole-2-carboxamide is COc1cc2c(cc1OC)C(=O)N(c1nnc(C(=O)Nc3cnccc3N3CC4(CCNCC4)C3)s1)C2.COc1cc2c(cc1OC)C(=O)N(c1nnc(C(=O)Nc3cnccc3N3CC4CNCC4C3)s1)C2.COc1cc2c(cc1OC)C(=O)N(c1nnc(C(=O)Nc3cnccc3N3CCC4(CC3)CNC4)s1)C2.COc1cc2c(cc1OC)C(=O)N(c1nnc(C(=O)Nc3cnccc3N3CCCNCC3)s1)C2.Cn1c(=O)n(-c2nnc(C(=O)Nc3cnccc3N3CCNCC3)s2)c2ccccc21.O=C(Nc1cnccc1N1CCNCC1)c1nnc(-c2nc3ccccc3[nH]2)s1.
What is the InChIKey of N-[4-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-3-pyridinyl]-5-(5,6-dimethoxy-3-oxo-1H-isoindol-2-yl)-1,3,4-thiadiazole-2-carboxamide;5-(1H-benzimidazol-2-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1,3,4-thiadiazole-2-carboxamide;N-[4-(2,7-diazaspiro[3.5]nonan-2-yl)-3-pyridinyl]-5-(5,6-dimethoxy-3-oxo-1H-isoindol-2-yl)-1,3,4-thiadiazole-2-carboxamide;N-[4-(2,7-diazaspiro[3.5]nonan-7-yl)-3-pyridinyl]-5-(5,6-dimethoxy-3-oxo-1H-isoindol-2-yl)-1,3,4-thiadiazole-2-carboxamide;N-[4-(1,4-diazepan-1-yl)-3-pyridinyl]-5-(5,6-dimethoxy-3-oxo-1H-isoindol-2-yl)-1,3,4-thiadiazole-2-carboxamide;5-(3-methyl-2-oxobenzimidazol-1-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1,3,4-thiadiazole-2-carboxamide?
The InChIKey is FLYJOZYCQPVBHK-UHFFFAOYSA-N. The full InChI is InChI=1S/2C25H27N7O4S.C24H25N7O4S.C23H25N7O4S.C20H20N8O2S.C19H18N8OS/c1-35-19-9-15-12-32(23(34)16(15)10-20(19)36-2)24-30-29-22(37-24)21(33)28-17-11-27-6-3-18(17)31-13-25(14-31)4-7-26-8-5-25;1-35-19-9-15-12-32(23(34)16(15)10-20(19)36-2)24-30-29-22(37-24)21(33)28-17-11-26-6-3-18(17)31-7-4-25(5-8-31)13-27-14-25;1-34-19-5-13-12-31(23(33)16(13)6-20(19)35-2)24-29-28-22(36-24)21(32)27-17-9-25-4-3-18(17)30-10-14-7-26-8-15(14)11-30;1-33-18-10-14-13-30(22(32)15(14)11-19(18)34-2)23-28-27-21(35-23)20(31)26-16-12-25-6-4-17(16)29-8-3-5-24-7-9-29;1-26-15-4-2-3-5-16(15)28(20(26)30)19-25-24-18(31-19)17(29)23-13-12-22-7-6-14(13)27-10-8-21-9-11-27;28-17(24-14-11-21-6-5-15(14)27-9-7-20-8-10-27)19-26-25-18(29-19)16-22-12-3-1-2-4-13(12)23-16/h3,6,9-11,26H,4-5,7-8,12-14H2,1-2H3,(H,28,33);3,6,9-11,27H,4-5,7-8,12-14H2,1-2H3,(H,28,33);3-6,9,14-15,26H,7-8,10-12H2,1-2H3,(H,27,32);4,6,10-12,24H,3,5,7-9,13H2,1-2H3,(H,26,31);2-7,12,21H,8-11H2,1H3,(H,23,29);1-6,11,20H,7-10H2,(H,22,23)(H,24,28).
What are the key properties of N-[4-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-3-pyridinyl]-5-(5,6-dimethoxy-3-oxo-1H-isoindol-2-yl)-1,3,4-thiadiazole-2-carboxamide;5-(1H-benzimidazol-2-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1,3,4-thiadiazole-2-carboxamide;N-[4-(2,7-diazaspiro[3.5]nonan-2-yl)-3-pyridinyl]-5-(5,6-dimethoxy-3-oxo-1H-isoindol-2-yl)-1,3,4-thiadiazole-2-carboxamide;N-[4-(2,7-diazaspiro[3.5]nonan-7-yl)-3-pyridinyl]-5-(5,6-dimethoxy-3-oxo-1H-isoindol-2-yl)-1,3,4-thiadiazole-2-carboxamide;N-[4-(1,4-diazepan-1-yl)-3-pyridinyl]-5-(5,6-dimethoxy-3-oxo-1H-isoindol-2-yl)-1,3,4-thiadiazole-2-carboxamide;5-(3-methyl-2-oxobenzimidazol-1-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1,3,4-thiadiazole-2-carboxamide?
N-[4-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-3-pyridinyl]-5-(5,6-dimethoxy-3-oxo-1H-isoindol-2-yl)-1,3,4-thiadiazole-2-carboxamide;5-(1H-benzimidazol-2-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1,3,4-thiadiazole-2-carboxamide;N-[4-(2,7-diazaspiro[3.5]nonan-2-yl)-3-pyridinyl]-5-(5,6-dimethoxy-3-oxo-1H-isoindol-2-yl)-1,3,4-thiadiazole-2-carboxamide;N-[4-(2,7-diazaspiro[3.5]nonan-7-yl)-3-pyridinyl]-5-(5,6-dimethoxy-3-oxo-1H-isoindol-2-yl)-1,3,4-thiadiazole-2-carboxamide;N-[4-(1,4-diazepan-1-yl)-3-pyridinyl]-5-(5,6-dimethoxy-3-oxo-1H-isoindol-2-yl)-1,3,4-thiadiazole-2-carboxamide;5-(3-methyl-2-oxobenzimidazol-1-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 2889.32 g/mol, XLogP of 12.66, 32 rotatable bonds, 13 hydrogen bond donors, and 58 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-3-pyridinyl]-5-(5,6-dimethoxy-3-oxo-1H-isoindol-2-yl)-1,3,4-thiadiazole-2-carboxamide;5-(1H-benzimidazol-2-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1,3,4-thiadiazole-2-carboxamide;N-[4-(2,7-diazaspiro[3.5]nonan-2-yl)-3-pyridinyl]-5-(5,6-dimethoxy-3-oxo-1H-isoindol-2-yl)-1,3,4-thiadiazole-2-carboxamide;N-[4-(2,7-diazaspiro[3.5]nonan-7-yl)-3-pyridinyl]-5-(5,6-dimethoxy-3-oxo-1H-isoindol-2-yl)-1,3,4-thiadiazole-2-carboxamide;N-[4-(1,4-diazepan-1-yl)-3-pyridinyl]-5-(5,6-dimethoxy-3-oxo-1H-isoindol-2-yl)-1,3,4-thiadiazole-2-carboxamide;5-(3-methyl-2-oxobenzimidazol-1-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 158072171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).