2-[(3aS,6aR)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-5-(2-chloro-4-pyrazol-1-ylphenyl)-1,3,4-thiadiazole;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-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

C82H103Cl2FN24OS4 — CID 159092148

About 2-[(3aS,6aR)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-5-(2-chloro-4-pyrazol-1-ylphenyl)-1,3,4-thiadiazole;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-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-[(3aS,6aR)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-5-(2-chloro-4-pyrazol-1-ylphenyl)-1,3,4-thiadiazole;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-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 159092148) has the molecular formula C82H103Cl2FN24OS4 and a molecular weight of 1659.06 g/mol. Its IUPAC name is 2-[(3aS,6aR)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-5-(2-chloro-4-pyrazol-1-ylphenyl)-1,3,4-thiadiazole;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-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 Name: 2-[(3aS,6aR)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-5-(2-chloro-4-pyrazol-1-ylphenyl)-1,3,4-thiadiazole;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-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: 159092148
• Molecular Formula: C82H103Cl2FN24OS4
• Molecular Weight: 1659.06 g/mol
• Exact Mass: 1656.70
• IUPAC Name: 2-[(3aS,6aR)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-5-(2-chloro-4-pyrazol-1-ylphenyl)-1,3,4-thiadiazole;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-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
• SMILES: 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.CN1C[C@@H]2CN(c3nnc(-c4ccc(-n5cccn5)cc4Cl)s3)C[C@@H]2C1.COc1cc(-c2ccn[nH]2)ccc1-c1nnc(N(C)C2CC(C)(C)NC(C)(C)C2)s1
• InChI: InChI=1S/C22H30N6OS.C21H27ClN6S.C21H27FN6S.C18H19ClN6S/c1-21(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;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;1-23-8-12-10-24(11-13(12)9-23)18-22-21-17(26-18)15-4-3-14(7-16(15)19)25-6-2-5-20-25/h7-11,15,27H,12-13H2,1-6H3,(H,23,24);2*6-10,13,15,26H,11-12H2,1-5H3;2-7,12-13H,8-11H2,1H3/t;;;12-,13+
• InChIKey: KCEVPRULWPEEEY-HVLWDRGCSA-N
• XLogP: 16.46
• TPSA: 246.78 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 28
• Rotatable Bonds: 16
• Heavy Atoms: 114
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1659.06
LogP ≤ 5	16.46
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	28

Frequently Asked Questions

What is the IUPAC name of 2-[(3aS,6aR)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-5-(2-chloro-4-pyrazol-1-ylphenyl)-1,3,4-thiadiazole;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-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-[(3aS,6aR)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-5-(2-chloro-4-pyrazol-1-ylphenyl)-1,3,4-thiadiazole;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-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 159092148) is 2-[(3aS,6aR)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-5-(2-chloro-4-pyrazol-1-ylphenyl)-1,3,4-thiadiazole;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-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-[(3aS,6aR)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-5-(2-chloro-4-pyrazol-1-ylphenyl)-1,3,4-thiadiazole;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-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-[(3aS,6aR)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-5-(2-chloro-4-pyrazol-1-ylphenyl)-1,3,4-thiadiazole;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-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(-n3ccnc3)cc2Cl)s1)C1CC(C)(C)NC(C)(C)C1.CN(c1nnc(-c2ccc(-n3ccnc3)cc2F)s1)C1CC(C)(C)NC(C)(C)C1.CN1C[C@@H]2CN(c3nnc(-c4ccc(-n5cccn5)cc4Cl)s3)C[C@@H]2C1.COc1cc(-c2ccn[nH]2)ccc1-c1nnc(N(C)C2CC(C)(C)NC(C)(C)C2)s1.

What is the InChIKey of 2-[(3aS,6aR)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-5-(2-chloro-4-pyrazol-1-ylphenyl)-1,3,4-thiadiazole;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-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 KCEVPRULWPEEEY-HVLWDRGCSA-N. The full InChI is InChI=1S/C22H30N6OS.C21H27ClN6S.C21H27FN6S.C18H19ClN6S/c1-21(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;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;1-23-8-12-10-24(11-13(12)9-23)18-22-21-17(26-18)15-4-3-14(7-16(15)19)25-6-2-5-20-25/h7-11,15,27H,12-13H2,1-6H3,(H,23,24);2*6-10,13,15,26H,11-12H2,1-5H3;2-7,12-13H,8-11H2,1H3/t;;;12-,13+.

What are the key properties of 2-[(3aS,6aR)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-5-(2-chloro-4-pyrazol-1-ylphenyl)-1,3,4-thiadiazole;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-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-[(3aS,6aR)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-5-(2-chloro-4-pyrazol-1-ylphenyl)-1,3,4-thiadiazole;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-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 1659.06 g/mol, XLogP of 16.46, 16 rotatable bonds, 4 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3aS,6aR)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-5-(2-chloro-4-pyrazol-1-ylphenyl)-1,3,4-thiadiazole;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-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 159092148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).