2-[5-[(3aS,6aR)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1,3,4-thiadiazol-2-yl]-3-fluoro-5-(1H-pyrazol-4-yl)phenol;2-[5-(2-azaspiro[3.5]nonan-2-yl)-1,3,4-thiadiazol-2-yl]-5-(1-methylpyrazol-4-yl)phenol;5-[2,6-dichloro-4-(1H-pyrazol-4-yl)phenyl]-N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)-1,3,4-thiadiazol-2-amine;2-(2-methoxy-4-pyrazol-1-ylphenyl)-5-[(2,2,6,6-tetramethylpiperidin-4-yl)methyl]-1,3,4-thiadiazole

C81H96Cl2FN21O3S4 — CID 158641822

About 2-[5-[(3aS,6aR)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1,3,4-thiadiazol-2-yl]-3-fluoro-5-(1H-pyrazol-4-yl)phenol;2-[5-(2-azaspiro[3.5]nonan-2-yl)-1,3,4-thiadiazol-2-yl]-5-(1-methylpyrazol-4-yl)phenol;5-[2,6-dichloro-4-(1H-pyrazol-4-yl)phenyl]-N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)-1,3,4-thiadiazol-2-amine;2-(2-methoxy-4-pyrazol-1-ylphenyl)-5-[(2,2,6,6-tetramethylpiperidin-4-yl)methyl]-1,3,4-thiadiazole

2-[5-[(3aS,6aR)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1,3,4-thiadiazol-2-yl]-3-fluoro-5-(1H-pyrazol-4-yl)phenol;2-[5-(2-azaspiro[3.5]nonan-2-yl)-1,3,4-thiadiazol-2-yl]-5-(1-methylpyrazol-4-yl)phenol;5-[2,6-dichloro-4-(1H-pyrazol-4-yl)phenyl]-N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)-1,3,4-thiadiazol-2-amine;2-(2-methoxy-4-pyrazol-1-ylphenyl)-5-[(2,2,6,6-tetramethylpiperidin-4-yl)methyl]-1,3,4-thiadiazole (PubChem CID 158641822) has the molecular formula C81H96Cl2FN21O3S4 and a molecular weight of 1629.97 g/mol. Its IUPAC name is 2-[5-[(3aS,6aR)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1,3,4-thiadiazol-2-yl]-3-fluoro-5-(1H-pyrazol-4-yl)phenol;2-[5-(2-azaspiro[3.5]nonan-2-yl)-1,3,4-thiadiazol-2-yl]-5-(1-methylpyrazol-4-yl)phenol;5-[2,6-dichloro-4-(1H-pyrazol-4-yl)phenyl]-N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)-1,3,4-thiadiazol-2-amine;2-(2-methoxy-4-pyrazol-1-ylphenyl)-5-[(2,2,6,6-tetramethylpiperidin-4-yl)methyl]-1,3,4-thiadiazole.

Molecular Properties

• Compound Name: 2-[5-[(3aS,6aR)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1,3,4-thiadiazol-2-yl]-3-fluoro-5-(1H-pyrazol-4-yl)phenol;2-[5-(2-azaspiro[3.5]nonan-2-yl)-1,3,4-thiadiazol-2-yl]-5-(1-methylpyrazol-4-yl)phenol;5-[2,6-dichloro-4-(1H-pyrazol-4-yl)phenyl]-N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)-1,3,4-thiadiazol-2-amine;2-(2-methoxy-4-pyrazol-1-ylphenyl)-5-[(2,2,6,6-tetramethylpiperidin-4-yl)methyl]-1,3,4-thiadiazole
• PubChem CID: 158641822
• Molecular Formula: C81H96Cl2FN21O3S4
• Molecular Weight: 1629.97 g/mol
• Exact Mass: 1627.62
• IUPAC Name: 2-[5-[(3aS,6aR)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1,3,4-thiadiazol-2-yl]-3-fluoro-5-(1H-pyrazol-4-yl)phenol;2-[5-(2-azaspiro[3.5]nonan-2-yl)-1,3,4-thiadiazol-2-yl]-5-(1-methylpyrazol-4-yl)phenol;5-[2,6-dichloro-4-(1H-pyrazol-4-yl)phenyl]-N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)-1,3,4-thiadiazol-2-amine;2-(2-methoxy-4-pyrazol-1-ylphenyl)-5-[(2,2,6,6-tetramethylpiperidin-4-yl)methyl]-1,3,4-thiadiazole
• SMILES: CN(c1nnc(-c2c(Cl)cc(-c3cn[nH]c3)cc2Cl)s1)C1CC(C)(C)NC(C)(C)C1.COc1cc(-n2cccn2)ccc1-c1nnc(CC2CC(C)(C)NC(C)(C)C2)s1.Cn1cc(-c2ccc(-c3nnc(N4CC5(CCCCC5)C4)s3)c(O)c2)cn1.Oc1cc(-c2cn[nH]c2)cc(F)c1-c1nnc(N2C[C@H]3CCC[C@H]3C2)s1
• InChI: InChI=1S/C22H29N5OS.C21H26Cl2N6S.C20H23N5OS.C18H18FN5OS/c1-21(2)13-15(14-22(3,4)26-21)11-19-24-25-20(29-19)17-8-7-16(12-18(17)28-5)27-10-6-9-23-27;1-20(2)8-14(9-21(3,4)28-20)29(5)19-27-26-18(30-19)17-15(22)6-12(7-16(17)23)13-10-24-25-11-13;1-24-11-15(10-21-24)14-5-6-16(17(26)9-14)18-22-23-19(27-18)25-12-20(13-25)7-3-2-4-8-20;19-14-4-12(13-6-20-21-7-13)5-15(25)16(14)17-22-23-18(26-17)24-8-10-2-1-3-11(10)9-24/h6-10,12,15,26H,11,13-14H2,1-5H3;6-7,10-11,14,28H,8-9H2,1-5H3,(H,24,25);5-6,9-11,26H,2-4,7-8,12-13H2,1H3;4-7,10-11,25H,1-3,8-9H2,(H,20,21)/t;;;10-,11+
• InChIKey: IAMDEOKVFGNFMR-NBQZAYAGSA-N
• XLogP: 17.90
• TPSA: 279.59 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 26
• Rotatable Bonds: 15
• Heavy Atoms: 112
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1629.97
LogP ≤ 5	17.90
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	26

Frequently Asked Questions

What is the IUPAC name of 2-[5-[(3aS,6aR)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1,3,4-thiadiazol-2-yl]-3-fluoro-5-(1H-pyrazol-4-yl)phenol;2-[5-(2-azaspiro[3.5]nonan-2-yl)-1,3,4-thiadiazol-2-yl]-5-(1-methylpyrazol-4-yl)phenol;5-[2,6-dichloro-4-(1H-pyrazol-4-yl)phenyl]-N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)-1,3,4-thiadiazol-2-amine;2-(2-methoxy-4-pyrazol-1-ylphenyl)-5-[(2,2,6,6-tetramethylpiperidin-4-yl)methyl]-1,3,4-thiadiazole?

The IUPAC name of 2-[5-[(3aS,6aR)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1,3,4-thiadiazol-2-yl]-3-fluoro-5-(1H-pyrazol-4-yl)phenol;2-[5-(2-azaspiro[3.5]nonan-2-yl)-1,3,4-thiadiazol-2-yl]-5-(1-methylpyrazol-4-yl)phenol;5-[2,6-dichloro-4-(1H-pyrazol-4-yl)phenyl]-N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)-1,3,4-thiadiazol-2-amine;2-(2-methoxy-4-pyrazol-1-ylphenyl)-5-[(2,2,6,6-tetramethylpiperidin-4-yl)methyl]-1,3,4-thiadiazole (CID 158641822) is 2-[5-[(3aS,6aR)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1,3,4-thiadiazol-2-yl]-3-fluoro-5-(1H-pyrazol-4-yl)phenol;2-[5-(2-azaspiro[3.5]nonan-2-yl)-1,3,4-thiadiazol-2-yl]-5-(1-methylpyrazol-4-yl)phenol;5-[2,6-dichloro-4-(1H-pyrazol-4-yl)phenyl]-N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)-1,3,4-thiadiazol-2-amine;2-(2-methoxy-4-pyrazol-1-ylphenyl)-5-[(2,2,6,6-tetramethylpiperidin-4-yl)methyl]-1,3,4-thiadiazole.

What is the SMILES notation for 2-[5-[(3aS,6aR)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1,3,4-thiadiazol-2-yl]-3-fluoro-5-(1H-pyrazol-4-yl)phenol;2-[5-(2-azaspiro[3.5]nonan-2-yl)-1,3,4-thiadiazol-2-yl]-5-(1-methylpyrazol-4-yl)phenol;5-[2,6-dichloro-4-(1H-pyrazol-4-yl)phenyl]-N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)-1,3,4-thiadiazol-2-amine;2-(2-methoxy-4-pyrazol-1-ylphenyl)-5-[(2,2,6,6-tetramethylpiperidin-4-yl)methyl]-1,3,4-thiadiazole?

The canonical SMILES for 2-[5-[(3aS,6aR)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1,3,4-thiadiazol-2-yl]-3-fluoro-5-(1H-pyrazol-4-yl)phenol;2-[5-(2-azaspiro[3.5]nonan-2-yl)-1,3,4-thiadiazol-2-yl]-5-(1-methylpyrazol-4-yl)phenol;5-[2,6-dichloro-4-(1H-pyrazol-4-yl)phenyl]-N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)-1,3,4-thiadiazol-2-amine;2-(2-methoxy-4-pyrazol-1-ylphenyl)-5-[(2,2,6,6-tetramethylpiperidin-4-yl)methyl]-1,3,4-thiadiazole is CN(c1nnc(-c2c(Cl)cc(-c3cn[nH]c3)cc2Cl)s1)C1CC(C)(C)NC(C)(C)C1.COc1cc(-n2cccn2)ccc1-c1nnc(CC2CC(C)(C)NC(C)(C)C2)s1.Cn1cc(-c2ccc(-c3nnc(N4CC5(CCCCC5)C4)s3)c(O)c2)cn1.Oc1cc(-c2cn[nH]c2)cc(F)c1-c1nnc(N2C[C@H]3CCC[C@H]3C2)s1.

What is the InChIKey of 2-[5-[(3aS,6aR)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1,3,4-thiadiazol-2-yl]-3-fluoro-5-(1H-pyrazol-4-yl)phenol;2-[5-(2-azaspiro[3.5]nonan-2-yl)-1,3,4-thiadiazol-2-yl]-5-(1-methylpyrazol-4-yl)phenol;5-[2,6-dichloro-4-(1H-pyrazol-4-yl)phenyl]-N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)-1,3,4-thiadiazol-2-amine;2-(2-methoxy-4-pyrazol-1-ylphenyl)-5-[(2,2,6,6-tetramethylpiperidin-4-yl)methyl]-1,3,4-thiadiazole?

The InChIKey is IAMDEOKVFGNFMR-NBQZAYAGSA-N. The full InChI is InChI=1S/C22H29N5OS.C21H26Cl2N6S.C20H23N5OS.C18H18FN5OS/c1-21(2)13-15(14-22(3,4)26-21)11-19-24-25-20(29-19)17-8-7-16(12-18(17)28-5)27-10-6-9-23-27;1-20(2)8-14(9-21(3,4)28-20)29(5)19-27-26-18(30-19)17-15(22)6-12(7-16(17)23)13-10-24-25-11-13;1-24-11-15(10-21-24)14-5-6-16(17(26)9-14)18-22-23-19(27-18)25-12-20(13-25)7-3-2-4-8-20;19-14-4-12(13-6-20-21-7-13)5-15(25)16(14)17-22-23-18(26-17)24-8-10-2-1-3-11(10)9-24/h6-10,12,15,26H,11,13-14H2,1-5H3;6-7,10-11,14,28H,8-9H2,1-5H3,(H,24,25);5-6,9-11,26H,2-4,7-8,12-13H2,1H3;4-7,10-11,25H,1-3,8-9H2,(H,20,21)/t;;;10-,11+.

What are the key properties of 2-[5-[(3aS,6aR)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1,3,4-thiadiazol-2-yl]-3-fluoro-5-(1H-pyrazol-4-yl)phenol;2-[5-(2-azaspiro[3.5]nonan-2-yl)-1,3,4-thiadiazol-2-yl]-5-(1-methylpyrazol-4-yl)phenol;5-[2,6-dichloro-4-(1H-pyrazol-4-yl)phenyl]-N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)-1,3,4-thiadiazol-2-amine;2-(2-methoxy-4-pyrazol-1-ylphenyl)-5-[(2,2,6,6-tetramethylpiperidin-4-yl)methyl]-1,3,4-thiadiazole?

2-[5-[(3aS,6aR)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1,3,4-thiadiazol-2-yl]-3-fluoro-5-(1H-pyrazol-4-yl)phenol;2-[5-(2-azaspiro[3.5]nonan-2-yl)-1,3,4-thiadiazol-2-yl]-5-(1-methylpyrazol-4-yl)phenol;5-[2,6-dichloro-4-(1H-pyrazol-4-yl)phenyl]-N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)-1,3,4-thiadiazol-2-amine;2-(2-methoxy-4-pyrazol-1-ylphenyl)-5-[(2,2,6,6-tetramethylpiperidin-4-yl)methyl]-1,3,4-thiadiazole has a molecular weight of 1629.97 g/mol, XLogP of 17.90, 15 rotatable bonds, 6 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[(3aS,6aR)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1,3,4-thiadiazol-2-yl]-3-fluoro-5-(1H-pyrazol-4-yl)phenol;2-[5-(2-azaspiro[3.5]nonan-2-yl)-1,3,4-thiadiazol-2-yl]-5-(1-methylpyrazol-4-yl)phenol;5-[2,6-dichloro-4-(1H-pyrazol-4-yl)phenyl]-N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)-1,3,4-thiadiazol-2-amine;2-(2-methoxy-4-pyrazol-1-ylphenyl)-5-[(2,2,6,6-tetramethylpiperidin-4-yl)methyl]-1,3,4-thiadiazole is sourced from PubChem (CID 158641822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).