2-[(3aR,6aS)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-5-(2-chloro-4-imidazol-1-ylphenyl)-1,3,4-thiadiazole;5-[4-(3-aminopyrazol-1-yl)-2-chlorophenyl]-N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)-1,3,4-thiadiazol-2-amine;5-(2-chloro-4-imidazol-1-ylphenyl)-N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)-1,3,4-thiadiazol-2-amine;5-[2-chloro-4-(1,2,4-triazol-1-yl)phenyl]-N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)-1,3,4-thiadiazol-2-amine;5-[4-(2,4-dimethyl-1,3-thiazol-5-yl)-2-methoxyphenyl]-N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)-1,3,4-thiadiazol-2-amine;5-(2-fluoro-4-imidazol-1-ylphenyl)-N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)-1,3,4-thiadiazol-2-amine;5-[2-methoxy-4-(1H-pyrazol-5-yl)phenyl]-N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)-1,3,4-thiadiazol-2-amine

C147H190Cl4FN43O2S8 — CID 157176850

IUPAC2-[(3aR,6aS)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-5-(2-chloro-4-imidazol-1-ylphenyl)-1,3,4-thiadiazole;5-[4-(3-aminopyrazol-1-yl)-2-chlorophenyl]-N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)-1,3,4-thiadiazol-2-amine;5-(2-chloro-4-imidazol-1-ylphenyl)-N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)-1,3,4-thiadiazol-2-amine;5-[2-chloro-4-(1,2,4-triazol-1-yl)phenyl]-N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)-1,3,4-thiadiazol-2-amine;5-[4-(2,4-dimethyl-1,3-thiazol-5-yl)-2-methoxyphenyl]-N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)-1,3,4-thiadiazol-2-amine;5-(2-fluoro-4-imidazol-1-ylphenyl)-N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)-1,3,4-thiadiazol-2-amine;5-[2-methoxy-4-(1H-pyrazol-5-yl)phenyl]-N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)-1,3,4-thiadiazol-2-amine
SMILESCN(c1nnc(-c2ccc(-n3ccc(N)n3)cc2Cl)s1)C1CC(C)(C)NC(C)(C)C1.CN(c1nnc(-c2ccc(-n3ccnc3)cc2Cl)s1)C1CC(C)(C)NC(C)(C)C1.CN(c1nnc(-c2ccc(-n3ccnc3)cc2F)s1)C1CC(C)(C)NC(C)(C)C1.CN(c1nnc(-c2ccc(-n3cncn3)cc2Cl)s1)C1CC(C)(C)NC(C)(C)C1.CN1C[C@@H]2CN(c3nnc(-c4ccc(-n5ccnc5)cc4Cl)s3)C[C@@H]2C1.COc1cc(-c2ccn[nH]2)ccc1-c1nnc(N(C)C2CC(C)(C)NC(C)(C)C2)s1.COc1cc(-c2sc(C)nc2C)ccc1-c1nnc(N(C)C2CC(C)(C)NC(C)(C)C2)s1
InChIInChI=1S/C24H33N5OS2.C22H30N6OS.C21H28ClN7S.C21H27ClN6S.C21H27FN6S.C20H26ClN7S.C18H19ClN6S/c1-14-20(31-15(2)25-14)16-9-10-18(19(11-16)30-8)21-26-27-22(32-21)29(7)17-12-23(3,4)28-24(5,6)13-17;1-21(2)12-15(13-22(3,4)27-21)28(5)20-26-25-19(30-20)16-8-7-14(11-18(16)29-6)17-9-10-23-24-17;1-20(2)11-14(12-21(3,4)27-20)28(5)19-25-24-18(30-19)15-7-6-13(10-16(15)22)29-9-8-17(23)26-29;2*1-20(2)11-15(12-21(3,4)26-20)27(5)19-25-24-18(29-19)16-7-6-14(10-17(16)22)28-9-8-23-13-28;1-19(2)9-14(10-20(3,4)26-19)27(5)18-25-24-17(29-18)15-7-6-13(8-16(15)21)28-12-22-11-23-28;1-23-7-12-9-25(10-13(12)8-23)18-22-21-17(26-18)15-3-2-14(6-16(15)19)24-5-4-20-11-24/h9-11,17,28H,12-13H2,1-8H3;7-11,15,27H,12-13H2,1-6H3,(H,23,24);6-10,14,27H,11-12H2,1-5H3,(H2,23,26);2*6-10,13,15,26H,11-12H2,1-5H3;6-8,11-12,14,26H,9-10H2,1-5H3;2-6,11-13H,7-10H2,1H3/t;;;;;;12-,13+
InChIKeyAOCMYIMWYPLGBK-IJYRKHQESA-N
MW3008.78 g/mol
LogP30.71
Rot. Bonds29

About 2-[(3aR,6aS)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-5-(2-chloro-4-imidazol-1-ylphenyl)-1,3,4-thiadiazole;5-[4-(3-aminopyrazol-1-yl)-2-chlorophenyl]-N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)-1,3,4-thiadiazol-2-amine;5-(2-chloro-4-imidazol-1-ylphenyl)-N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)-1,3,4-thiadiazol-2-amine;5-[2-chloro-4-(1,2,4-triazol-1-yl)phenyl]-N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)-1,3,4-thiadiazol-2-amine;5-[4-(2,4-dimethyl-1,3-thiazol-5-yl)-2-methoxyphenyl]-N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)-1,3,4-thiadiazol-2-amine;5-(2-fluoro-4-imidazol-1-ylphenyl)-N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)-1,3,4-thiadiazol-2-amine;5-[2-methoxy-4-(1H-pyrazol-5-yl)phenyl]-N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)-1,3,4-thiadiazol-2-amine

2-[(3aR,6aS)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-5-(2-chloro-4-imidazol-1-ylphenyl)-1,3,4-thiadiazole;5-[4-(3-aminopyrazol-1-yl)-2-chlorophenyl]-N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)-1,3,4-thiadiazol-2-amine;5-(2-chloro-4-imidazol-1-ylphenyl)-N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)-1,3,4-thiadiazol-2-amine;5-[2-chloro-4-(1,2,4-triazol-1-yl)phenyl]-N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)-1,3,4-thiadiazol-2-amine;5-[4-(2,4-dimethyl-1,3-thiazol-5-yl)-2-methoxyphenyl]-N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)-1,3,4-thiadiazol-2-amine;5-(2-fluoro-4-imidazol-1-ylphenyl)-N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)-1,3,4-thiadiazol-2-amine;5-[2-methoxy-4-(1H-pyrazol-5-yl)phenyl]-N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)-1,3,4-thiadiazol-2-amine (PubChem CID 157176850) has the molecular formula C147H190Cl4FN43O2S8 and a molecular weight of 3008.78 g/mol. Its IUPAC name is 2-[(3aR,6aS)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-5-(2-chloro-4-imidazol-1-ylphenyl)-1,3,4-thiadiazole;5-[4-(3-aminopyrazol-1-yl)-2-chlorophenyl]-N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)-1,3,4-thiadiazol-2-amine;5-(2-chloro-4-imidazol-1-ylphenyl)-N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)-1,3,4-thiadiazol-2-amine;5-[2-chloro-4-(1,2,4-triazol-1-yl)phenyl]-N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)-1,3,4-thiadiazol-2-amine;5-[4-(2,4-dimethyl-1,3-thiazol-5-yl)-2-methoxyphenyl]-N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)-1,3,4-thiadiazol-2-amine;5-(2-fluoro-4-imidazol-1-ylphenyl)-N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)-1,3,4-thiadiazol-2-amine;5-[2-methoxy-4-(1H-pyrazol-5-yl)phenyl]-N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound Name2-[(3aR,6aS)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-5-(2-chloro-4-imidazol-1-ylphenyl)-1,3,4-thiadiazole;5-[4-(3-aminopyrazol-1-yl)-2-chlorophenyl]-N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)-1,3,4-thiadiazol-2-amine;5-(2-chloro-4-imidazol-1-ylphenyl)-N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)-1,3,4-thiadiazol-2-amine;5-[2-chloro-4-(1,2,4-triazol-1-yl)phenyl]-N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)-1,3,4-thiadiazol-2-amine;5-[4-(2,4-dimethyl-1,3-thiazol-5-yl)-2-methoxyphenyl]-N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)-1,3,4-thiadiazol-2-amine;5-(2-fluoro-4-imidazol-1-ylphenyl)-N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)-1,3,4-thiadiazol-2-amine;5-[2-methoxy-4-(1H-pyrazol-5-yl)phenyl]-N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)-1,3,4-thiadiazol-2-amine
PubChem CID157176850
Molecular FormulaC147H190Cl4FN43O2S8
Molecular Weight3008.78 g/mol
Exact Mass3004.26
IUPAC Name2-[(3aR,6aS)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-5-(2-chloro-4-imidazol-1-ylphenyl)-1,3,4-thiadiazole;5-[4-(3-aminopyrazol-1-yl)-2-chlorophenyl]-N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)-1,3,4-thiadiazol-2-amine;5-(2-chloro-4-imidazol-1-ylphenyl)-N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)-1,3,4-thiadiazol-2-amine;5-[2-chloro-4-(1,2,4-triazol-1-yl)phenyl]-N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)-1,3,4-thiadiazol-2-amine;5-[4-(2,4-dimethyl-1,3-thiazol-5-yl)-2-methoxyphenyl]-N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)-1,3,4-thiadiazol-2-amine;5-(2-fluoro-4-imidazol-1-ylphenyl)-N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)-1,3,4-thiadiazol-2-amine;5-[2-methoxy-4-(1H-pyrazol-5-yl)phenyl]-N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)-1,3,4-thiadiazol-2-amine
SMILESCN(c1nnc(-c2ccc(-n3ccc(N)n3)cc2Cl)s1)C1CC(C)(C)NC(C)(C)C1.CN(c1nnc(-c2ccc(-n3ccnc3)cc2Cl)s1)C1CC(C)(C)NC(C)(C)C1.CN(c1nnc(-c2ccc(-n3ccnc3)cc2F)s1)C1CC(C)(C)NC(C)(C)C1.CN(c1nnc(-c2ccc(-n3cncn3)cc2Cl)s1)C1CC(C)(C)NC(C)(C)C1.CN1C[C@@H]2CN(c3nnc(-c4ccc(-n5ccnc5)cc4Cl)s3)C[C@@H]2C1.COc1cc(-c2ccn[nH]2)ccc1-c1nnc(N(C)C2CC(C)(C)NC(C)(C)C2)s1.COc1cc(-c2sc(C)nc2C)ccc1-c1nnc(N(C)C2CC(C)(C)NC(C)(C)C2)s1
InChIInChI=1S/C24H33N5OS2.C22H30N6OS.C21H28ClN7S.C21H27ClN6S.C21H27FN6S.C20H26ClN7S.C18H19ClN6S/c1-14-20(31-15(2)25-14)16-9-10-18(19(11-16)30-8)21-26-27-22(32-21)29(7)17-12-23(3,4)28-24(5,6)13-17;1-21(2)12-15(13-22(3,4)27-21)28(5)20-26-25-19(30-20)16-8-7-14(11-18(16)29-6)17-9-10-23-24-17;1-20(2)11-14(12-21(3,4)27-20)28(5)19-25-24-18(30-19)15-7-6-13(10-16(15)22)29-9-8-17(23)26-29;2*1-20(2)11-15(12-21(3,4)26-20)27(5)19-25-24-18(29-19)16-7-6-14(10-17(16)22)28-9-8-23-13-28;1-19(2)9-14(10-20(3,4)26-19)27(5)18-25-24-17(29-18)15-7-6-13(8-16(15)21)28-12-22-11-23-28;1-23-7-12-9-25(10-13(12)8-23)18-22-21-17(26-18)15-3-2-14(6-16(15)19)24-5-4-20-11-24/h9-11,17,28H,12-13H2,1-8H3;7-11,15,27H,12-13H2,1-6H3,(H,23,24);6-10,14,27H,11-12H2,1-5H3,(H2,23,26);2*6-10,13,15,26H,11-12H2,1-5H3;6-8,11-12,14,26H,9-10H2,1-5H3;2-6,11-13H,7-10H2,1H3/t;;;;;;12-,13+
InChIKeyAOCMYIMWYPLGBK-IJYRKHQESA-N
XLogP30.71
TPSA466.60 Ų
H-Bond Donors8
H-Bond Acceptors52
Rotatable Bonds29
Heavy Atoms205
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003008.78
LogP ≤ 530.71
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1052

Analyze 2-[(3aR,6aS)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-5-(2-chloro-4-imidazol-1-ylphenyl)-1,3,4-thiadiazole;5-[4-(3-aminopyrazol-1-yl)-2-chlorophenyl]-N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)-1,3,4-thiadiazol-2-amine;5-(2-chloro-4-imidazol-1-ylphenyl)-N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)-1,3,4-thiadiazol-2-amine;5-[2-chloro-4-(1,2,4-triazol-1-yl)phenyl]-N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)-1,3,4-thiadiazol-2-amine;5-[4-(2,4-dimethyl-1,3-thiazol-5-yl)-2-methoxyphenyl]-N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)-1,3,4-thiadiazol-2-amine;5-(2-fluoro-4-imidazol-1-ylphenyl)-N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)-1,3,4-thiadiazol-2-amine;5-[2-methoxy-4-(1H-pyrazol-5-yl)phenyl]-N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)-1,3,4-thiadiazol-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(3aR,6aS)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-5-(2-chloro-4-imidazol-1-ylphenyl)-1,3,4-thiadiazole;5-[4-(3-aminopyrazol-1-yl)-2-chlorophenyl]-N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)-1,3,4-thiadiazol-2-amine;5-(2-chloro-4-imidazol-1-ylphenyl)-N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)-1,3,4-thiadiazol-2-amine;5-[2-chloro-4-(1,2,4-triazol-1-yl)phenyl]-N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)-1,3,4-thiadiazol-2-amine;5-[4-(2,4-dimethyl-1,3-thiazol-5-yl)-2-methoxyphenyl]-N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)-1,3,4-thiadiazol-2-amine;5-(2-fluoro-4-imidazol-1-ylphenyl)-N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)-1,3,4-thiadiazol-2-amine;5-[2-methoxy-4-(1H-pyrazol-5-yl)phenyl]-N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)-1,3,4-thiadiazol-2-amine?
The IUPAC name of 2-[(3aR,6aS)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-5-(2-chloro-4-imidazol-1-ylphenyl)-1,3,4-thiadiazole;5-[4-(3-aminopyrazol-1-yl)-2-chlorophenyl]-N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)-1,3,4-thiadiazol-2-amine;5-(2-chloro-4-imidazol-1-ylphenyl)-N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)-1,3,4-thiadiazol-2-amine;5-[2-chloro-4-(1,2,4-triazol-1-yl)phenyl]-N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)-1,3,4-thiadiazol-2-amine;5-[4-(2,4-dimethyl-1,3-thiazol-5-yl)-2-methoxyphenyl]-N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)-1,3,4-thiadiazol-2-amine;5-(2-fluoro-4-imidazol-1-ylphenyl)-N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)-1,3,4-thiadiazol-2-amine;5-[2-methoxy-4-(1H-pyrazol-5-yl)phenyl]-N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)-1,3,4-thiadiazol-2-amine (CID 157176850) is 2-[(3aR,6aS)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-5-(2-chloro-4-imidazol-1-ylphenyl)-1,3,4-thiadiazole;5-[4-(3-aminopyrazol-1-yl)-2-chlorophenyl]-N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)-1,3,4-thiadiazol-2-amine;5-(2-chloro-4-imidazol-1-ylphenyl)-N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)-1,3,4-thiadiazol-2-amine;5-[2-chloro-4-(1,2,4-triazol-1-yl)phenyl]-N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)-1,3,4-thiadiazol-2-amine;5-[4-(2,4-dimethyl-1,3-thiazol-5-yl)-2-methoxyphenyl]-N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)-1,3,4-thiadiazol-2-amine;5-(2-fluoro-4-imidazol-1-ylphenyl)-N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)-1,3,4-thiadiazol-2-amine;5-[2-methoxy-4-(1H-pyrazol-5-yl)phenyl]-N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for 2-[(3aR,6aS)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-5-(2-chloro-4-imidazol-1-ylphenyl)-1,3,4-thiadiazole;5-[4-(3-aminopyrazol-1-yl)-2-chlorophenyl]-N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)-1,3,4-thiadiazol-2-amine;5-(2-chloro-4-imidazol-1-ylphenyl)-N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)-1,3,4-thiadiazol-2-amine;5-[2-chloro-4-(1,2,4-triazol-1-yl)phenyl]-N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)-1,3,4-thiadiazol-2-amine;5-[4-(2,4-dimethyl-1,3-thiazol-5-yl)-2-methoxyphenyl]-N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)-1,3,4-thiadiazol-2-amine;5-(2-fluoro-4-imidazol-1-ylphenyl)-N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)-1,3,4-thiadiazol-2-amine;5-[2-methoxy-4-(1H-pyrazol-5-yl)phenyl]-N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)-1,3,4-thiadiazol-2-amine?
The canonical SMILES for 2-[(3aR,6aS)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-5-(2-chloro-4-imidazol-1-ylphenyl)-1,3,4-thiadiazole;5-[4-(3-aminopyrazol-1-yl)-2-chlorophenyl]-N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)-1,3,4-thiadiazol-2-amine;5-(2-chloro-4-imidazol-1-ylphenyl)-N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)-1,3,4-thiadiazol-2-amine;5-[2-chloro-4-(1,2,4-triazol-1-yl)phenyl]-N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)-1,3,4-thiadiazol-2-amine;5-[4-(2,4-dimethyl-1,3-thiazol-5-yl)-2-methoxyphenyl]-N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)-1,3,4-thiadiazol-2-amine;5-(2-fluoro-4-imidazol-1-ylphenyl)-N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)-1,3,4-thiadiazol-2-amine;5-[2-methoxy-4-(1H-pyrazol-5-yl)phenyl]-N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)-1,3,4-thiadiazol-2-amine is CN(c1nnc(-c2ccc(-n3ccc(N)n3)cc2Cl)s1)C1CC(C)(C)NC(C)(C)C1.CN(c1nnc(-c2ccc(-n3ccnc3)cc2Cl)s1)C1CC(C)(C)NC(C)(C)C1.CN(c1nnc(-c2ccc(-n3ccnc3)cc2F)s1)C1CC(C)(C)NC(C)(C)C1.CN(c1nnc(-c2ccc(-n3cncn3)cc2Cl)s1)C1CC(C)(C)NC(C)(C)C1.CN1C[C@@H]2CN(c3nnc(-c4ccc(-n5ccnc5)cc4Cl)s3)C[C@@H]2C1.COc1cc(-c2ccn[nH]2)ccc1-c1nnc(N(C)C2CC(C)(C)NC(C)(C)C2)s1.COc1cc(-c2sc(C)nc2C)ccc1-c1nnc(N(C)C2CC(C)(C)NC(C)(C)C2)s1.
What is the InChIKey of 2-[(3aR,6aS)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-5-(2-chloro-4-imidazol-1-ylphenyl)-1,3,4-thiadiazole;5-[4-(3-aminopyrazol-1-yl)-2-chlorophenyl]-N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)-1,3,4-thiadiazol-2-amine;5-(2-chloro-4-imidazol-1-ylphenyl)-N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)-1,3,4-thiadiazol-2-amine;5-[2-chloro-4-(1,2,4-triazol-1-yl)phenyl]-N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)-1,3,4-thiadiazol-2-amine;5-[4-(2,4-dimethyl-1,3-thiazol-5-yl)-2-methoxyphenyl]-N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)-1,3,4-thiadiazol-2-amine;5-(2-fluoro-4-imidazol-1-ylphenyl)-N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)-1,3,4-thiadiazol-2-amine;5-[2-methoxy-4-(1H-pyrazol-5-yl)phenyl]-N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)-1,3,4-thiadiazol-2-amine?
The InChIKey is AOCMYIMWYPLGBK-IJYRKHQESA-N. The full InChI is InChI=1S/C24H33N5OS2.C22H30N6OS.C21H28ClN7S.C21H27ClN6S.C21H27FN6S.C20H26ClN7S.C18H19ClN6S/c1-14-20(31-15(2)25-14)16-9-10-18(19(11-16)30-8)21-26-27-22(32-21)29(7)17-12-23(3,4)28-24(5,6)13-17;1-21(2)12-15(13-22(3,4)27-21)28(5)20-26-25-19(30-20)16-8-7-14(11-18(16)29-6)17-9-10-23-24-17;1-20(2)11-14(12-21(3,4)27-20)28(5)19-25-24-18(30-19)15-7-6-13(10-16(15)22)29-9-8-17(23)26-29;2*1-20(2)11-15(12-21(3,4)26-20)27(5)19-25-24-18(29-19)16-7-6-14(10-17(16)22)28-9-8-23-13-28;1-19(2)9-14(10-20(3,4)26-19)27(5)18-25-24-17(29-18)15-7-6-13(8-16(15)21)28-12-22-11-23-28;1-23-7-12-9-25(10-13(12)8-23)18-22-21-17(26-18)15-3-2-14(6-16(15)19)24-5-4-20-11-24/h9-11,17,28H,12-13H2,1-8H3;7-11,15,27H,12-13H2,1-6H3,(H,23,24);6-10,14,27H,11-12H2,1-5H3,(H2,23,26);2*6-10,13,15,26H,11-12H2,1-5H3;6-8,11-12,14,26H,9-10H2,1-5H3;2-6,11-13H,7-10H2,1H3/t;;;;;;12-,13+.
What are the key properties of 2-[(3aR,6aS)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-5-(2-chloro-4-imidazol-1-ylphenyl)-1,3,4-thiadiazole;5-[4-(3-aminopyrazol-1-yl)-2-chlorophenyl]-N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)-1,3,4-thiadiazol-2-amine;5-(2-chloro-4-imidazol-1-ylphenyl)-N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)-1,3,4-thiadiazol-2-amine;5-[2-chloro-4-(1,2,4-triazol-1-yl)phenyl]-N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)-1,3,4-thiadiazol-2-amine;5-[4-(2,4-dimethyl-1,3-thiazol-5-yl)-2-methoxyphenyl]-N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)-1,3,4-thiadiazol-2-amine;5-(2-fluoro-4-imidazol-1-ylphenyl)-N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)-1,3,4-thiadiazol-2-amine;5-[2-methoxy-4-(1H-pyrazol-5-yl)phenyl]-N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)-1,3,4-thiadiazol-2-amine?
2-[(3aR,6aS)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-5-(2-chloro-4-imidazol-1-ylphenyl)-1,3,4-thiadiazole;5-[4-(3-aminopyrazol-1-yl)-2-chlorophenyl]-N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)-1,3,4-thiadiazol-2-amine;5-(2-chloro-4-imidazol-1-ylphenyl)-N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)-1,3,4-thiadiazol-2-amine;5-[2-chloro-4-(1,2,4-triazol-1-yl)phenyl]-N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)-1,3,4-thiadiazol-2-amine;5-[4-(2,4-dimethyl-1,3-thiazol-5-yl)-2-methoxyphenyl]-N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)-1,3,4-thiadiazol-2-amine;5-(2-fluoro-4-imidazol-1-ylphenyl)-N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)-1,3,4-thiadiazol-2-amine;5-[2-methoxy-4-(1H-pyrazol-5-yl)phenyl]-N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)-1,3,4-thiadiazol-2-amine has a molecular weight of 3008.78 g/mol, XLogP of 30.71, 29 rotatable bonds, 8 hydrogen bond donors, and 52 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3aR,6aS)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-5-(2-chloro-4-imidazol-1-ylphenyl)-1,3,4-thiadiazole;5-[4-(3-aminopyrazol-1-yl)-2-chlorophenyl]-N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)-1,3,4-thiadiazol-2-amine;5-(2-chloro-4-imidazol-1-ylphenyl)-N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)-1,3,4-thiadiazol-2-amine;5-[2-chloro-4-(1,2,4-triazol-1-yl)phenyl]-N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)-1,3,4-thiadiazol-2-amine;5-[4-(2,4-dimethyl-1,3-thiazol-5-yl)-2-methoxyphenyl]-N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)-1,3,4-thiadiazol-2-amine;5-(2-fluoro-4-imidazol-1-ylphenyl)-N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)-1,3,4-thiadiazol-2-amine;5-[2-methoxy-4-(1H-pyrazol-5-yl)phenyl]-N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 157176850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).