2-[(3aS,6aR)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-5-[2-chloro-4-(1-methylpyrazol-4-yl)phenyl]-1,3,4-thiadiazole;2-[(3aR,6aS)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-5-[2-chloro-4-(1H-pyrazol-4-yl)phenyl]-1,3,4-thiadiazole;5-[2-methoxy-4-(6-methoxy-3-pyridinyl)phenyl]-N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)-1,3,4-thiadiazol-2-amine

C62H73Cl2N17O2S3 — CID 159153220

About 2-[(3aS,6aR)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-5-[2-chloro-4-(1-methylpyrazol-4-yl)phenyl]-1,3,4-thiadiazole;2-[(3aR,6aS)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-5-[2-chloro-4-(1H-pyrazol-4-yl)phenyl]-1,3,4-thiadiazole;5-[2-methoxy-4-(6-methoxy-3-pyridinyl)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-(1-methylpyrazol-4-yl)phenyl]-1,3,4-thiadiazole;2-[(3aR,6aS)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-5-[2-chloro-4-(1H-pyrazol-4-yl)phenyl]-1,3,4-thiadiazole;5-[2-methoxy-4-(6-methoxy-3-pyridinyl)phenyl]-N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)-1,3,4-thiadiazol-2-amine (PubChem CID 159153220) has the molecular formula C62H73Cl2N17O2S3 and a molecular weight of 1255.49 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-(1-methylpyrazol-4-yl)phenyl]-1,3,4-thiadiazole;2-[(3aR,6aS)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-5-[2-chloro-4-(1H-pyrazol-4-yl)phenyl]-1,3,4-thiadiazole;5-[2-methoxy-4-(6-methoxy-3-pyridinyl)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-(1-methylpyrazol-4-yl)phenyl]-1,3,4-thiadiazole;2-[(3aR,6aS)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-5-[2-chloro-4-(1H-pyrazol-4-yl)phenyl]-1,3,4-thiadiazole;5-[2-methoxy-4-(6-methoxy-3-pyridinyl)phenyl]-N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)-1,3,4-thiadiazol-2-amine
• PubChem CID: 159153220
• Molecular Formula: C62H73Cl2N17O2S3
• Molecular Weight: 1255.49 g/mol
• Exact Mass: 1253.47
• IUPAC Name: 2-[(3aS,6aR)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-5-[2-chloro-4-(1-methylpyrazol-4-yl)phenyl]-1,3,4-thiadiazole;2-[(3aR,6aS)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-5-[2-chloro-4-(1H-pyrazol-4-yl)phenyl]-1,3,4-thiadiazole;5-[2-methoxy-4-(6-methoxy-3-pyridinyl)phenyl]-N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)-1,3,4-thiadiazol-2-amine
• SMILES: CN1C[C@@H]2CN(c3nnc(-c4ccc(-c5cn[nH]c5)cc4Cl)s3)C[C@@H]2C1.CN1C[C@@H]2CN(c3nnc(-c4ccc(-c5cnn(C)c5)cc4Cl)s3)C[C@@H]2C1.COc1ccc(-c2ccc(-c3nnc(N(C)C4CC(C)(C)NC(C)(C)C4)s3)c(OC)c2)cn1
• InChI: InChI=1S/C25H33N5O2S.C19H21ClN6S.C18H19ClN6S/c1-24(2)13-18(14-25(3,4)29-24)30(5)23-28-27-22(33-23)19-10-8-16(12-20(19)31-6)17-9-11-21(32-7)26-15-17;1-24-7-14-10-26(11-15(14)8-24)19-23-22-18(27-19)16-4-3-12(5-17(16)20)13-6-21-25(2)9-13;1-24-7-13-9-25(10-14(13)8-24)18-23-22-17(26-18)15-3-2-11(4-16(15)19)12-5-20-21-6-12/h8-12,15,18,29H,13-14H2,1-7H3;3-6,9,14-15H,7-8,10-11H2,1-2H3;2-6,13-14H,7-10H2,1H3,(H,20,21)/t;14-,15+;13-,14+
• InChIKey: KJOKEEJFSYFAPT-PWIGJCGLSA-N
• XLogP: 11.53
• TPSA: 183.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 21
• Rotatable Bonds: 12
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1255.49
LogP ≤ 5	11.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	21

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-(1-methylpyrazol-4-yl)phenyl]-1,3,4-thiadiazole;2-[(3aR,6aS)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-5-[2-chloro-4-(1H-pyrazol-4-yl)phenyl]-1,3,4-thiadiazole;5-[2-methoxy-4-(6-methoxy-3-pyridinyl)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-(1-methylpyrazol-4-yl)phenyl]-1,3,4-thiadiazole;2-[(3aR,6aS)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-5-[2-chloro-4-(1H-pyrazol-4-yl)phenyl]-1,3,4-thiadiazole;5-[2-methoxy-4-(6-methoxy-3-pyridinyl)phenyl]-N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)-1,3,4-thiadiazol-2-amine (CID 159153220) is 2-[(3aS,6aR)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-5-[2-chloro-4-(1-methylpyrazol-4-yl)phenyl]-1,3,4-thiadiazole;2-[(3aR,6aS)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-5-[2-chloro-4-(1H-pyrazol-4-yl)phenyl]-1,3,4-thiadiazole;5-[2-methoxy-4-(6-methoxy-3-pyridinyl)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-(1-methylpyrazol-4-yl)phenyl]-1,3,4-thiadiazole;2-[(3aR,6aS)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-5-[2-chloro-4-(1H-pyrazol-4-yl)phenyl]-1,3,4-thiadiazole;5-[2-methoxy-4-(6-methoxy-3-pyridinyl)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-(1-methylpyrazol-4-yl)phenyl]-1,3,4-thiadiazole;2-[(3aR,6aS)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-5-[2-chloro-4-(1H-pyrazol-4-yl)phenyl]-1,3,4-thiadiazole;5-[2-methoxy-4-(6-methoxy-3-pyridinyl)phenyl]-N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)-1,3,4-thiadiazol-2-amine is CN1C[C@@H]2CN(c3nnc(-c4ccc(-c5cn[nH]c5)cc4Cl)s3)C[C@@H]2C1.CN1C[C@@H]2CN(c3nnc(-c4ccc(-c5cnn(C)c5)cc4Cl)s3)C[C@@H]2C1.COc1ccc(-c2ccc(-c3nnc(N(C)C4CC(C)(C)NC(C)(C)C4)s3)c(OC)c2)cn1.

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-(1-methylpyrazol-4-yl)phenyl]-1,3,4-thiadiazole;2-[(3aR,6aS)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-5-[2-chloro-4-(1H-pyrazol-4-yl)phenyl]-1,3,4-thiadiazole;5-[2-methoxy-4-(6-methoxy-3-pyridinyl)phenyl]-N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)-1,3,4-thiadiazol-2-amine?

The InChIKey is KJOKEEJFSYFAPT-PWIGJCGLSA-N. The full InChI is InChI=1S/C25H33N5O2S.C19H21ClN6S.C18H19ClN6S/c1-24(2)13-18(14-25(3,4)29-24)30(5)23-28-27-22(33-23)19-10-8-16(12-20(19)31-6)17-9-11-21(32-7)26-15-17;1-24-7-14-10-26(11-15(14)8-24)19-23-22-18(27-19)16-4-3-12(5-17(16)20)13-6-21-25(2)9-13;1-24-7-13-9-25(10-14(13)8-24)18-23-22-17(26-18)15-3-2-11(4-16(15)19)12-5-20-21-6-12/h8-12,15,18,29H,13-14H2,1-7H3;3-6,9,14-15H,7-8,10-11H2,1-2H3;2-6,13-14H,7-10H2,1H3,(H,20,21)/t;14-,15+;13-,14+.

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-(1-methylpyrazol-4-yl)phenyl]-1,3,4-thiadiazole;2-[(3aR,6aS)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-5-[2-chloro-4-(1H-pyrazol-4-yl)phenyl]-1,3,4-thiadiazole;5-[2-methoxy-4-(6-methoxy-3-pyridinyl)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-(1-methylpyrazol-4-yl)phenyl]-1,3,4-thiadiazole;2-[(3aR,6aS)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-5-[2-chloro-4-(1H-pyrazol-4-yl)phenyl]-1,3,4-thiadiazole;5-[2-methoxy-4-(6-methoxy-3-pyridinyl)phenyl]-N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)-1,3,4-thiadiazol-2-amine has a molecular weight of 1255.49 g/mol, XLogP of 11.53, 12 rotatable bonds, 2 hydrogen bond donors, and 21 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-(1-methylpyrazol-4-yl)phenyl]-1,3,4-thiadiazole;2-[(3aR,6aS)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-5-[2-chloro-4-(1H-pyrazol-4-yl)phenyl]-1,3,4-thiadiazole;5-[2-methoxy-4-(6-methoxy-3-pyridinyl)phenyl]-N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 159153220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).