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;3-chloro-2-[5-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,3,4-thiadiazol-2-yl]-5-(1H-pyrazol-4-yl)phenol;2-[5-(2,8-diazaspiro[3.5]nonan-2-yl)-1,3,4-thiadiazol-2-yl]-5-(1-methylpyrazol-4-yl)phenol;5-(2-methoxy-4-pyrazol-1-ylphenyl)-N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)-1,3,4-thiadiazol-2-amine

C100H120ClFN28O5S5 — CID 157490083

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;3-chloro-2-[5-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,3,4-thiadiazol-2-yl]-5-(1H-pyrazol-4-yl)phenol;2-[5-(2,8-diazaspiro[3.5]nonan-2-yl)-1,3,4-thiadiazol-2-yl]-5-(1-methylpyrazol-4-yl)phenol;5-(2-methoxy-4-pyrazol-1-ylphenyl)-N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)-1,3,4-thiadiazol-2-amine

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;3-chloro-2-[5-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,3,4-thiadiazol-2-yl]-5-(1H-pyrazol-4-yl)phenol;2-[5-(2,8-diazaspiro[3.5]nonan-2-yl)-1,3,4-thiadiazol-2-yl]-5-(1-methylpyrazol-4-yl)phenol;5-(2-methoxy-4-pyrazol-1-ylphenyl)-N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)-1,3,4-thiadiazol-2-amine (PubChem CID 157490083) has the molecular formula C100H120ClFN28O5S5 and a molecular weight of 2009.04 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;3-chloro-2-[5-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,3,4-thiadiazol-2-yl]-5-(1H-pyrazol-4-yl)phenol;2-[5-(2,8-diazaspiro[3.5]nonan-2-yl)-1,3,4-thiadiazol-2-yl]-5-(1-methylpyrazol-4-yl)phenol;5-(2-methoxy-4-pyrazol-1-ylphenyl)-N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)-1,3,4-thiadiazol-2-amine.

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;3-chloro-2-[5-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,3,4-thiadiazol-2-yl]-5-(1H-pyrazol-4-yl)phenol;2-[5-(2,8-diazaspiro[3.5]nonan-2-yl)-1,3,4-thiadiazol-2-yl]-5-(1-methylpyrazol-4-yl)phenol;5-(2-methoxy-4-pyrazol-1-ylphenyl)-N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)-1,3,4-thiadiazol-2-amine
• PubChem CID: 157490083
• Molecular Formula: C100H120ClFN28O5S5
• Molecular Weight: 2009.04 g/mol
• Exact Mass: 2006.83
• 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;3-chloro-2-[5-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,3,4-thiadiazol-2-yl]-5-(1H-pyrazol-4-yl)phenol;2-[5-(2,8-diazaspiro[3.5]nonan-2-yl)-1,3,4-thiadiazol-2-yl]-5-(1-methylpyrazol-4-yl)phenol;5-(2-methoxy-4-pyrazol-1-ylphenyl)-N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)-1,3,4-thiadiazol-2-amine
• SMILES: CN(c1nnc(-c2c(O)cc(-c3cn[nH]c3)cc2Cl)s1)C1CC(C)(C)NC(C)(C)C1.COc1cc(-n2cccn2)ccc1-c1nnc(N(C)C2CC(C)(C)NC(C)(C)C2)s1.Cn1cc(-c2ccc(-c3nnc(N4CC5(CCCCC5)C4)s3)c(O)c2)cn1.Cn1cc(-c2ccc(-c3nnc(N4CC5(CCCNC5)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/C22H30N6OS.C21H27ClN6OS.C20H23N5OS.C19H22N6OS.C18H18FN5OS/c1-21(2)13-16(14-22(3,4)26-21)27(5)20-25-24-19(30-20)17-9-8-15(12-18(17)29-6)28-11-7-10-23-28;1-20(2)8-14(9-21(3,4)27-20)28(5)19-26-25-18(30-19)17-15(22)6-12(7-16(17)29)13-10-23-24-11-13;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;1-24-9-14(8-21-24)13-3-4-15(16(26)7-13)17-22-23-18(27-17)25-11-19(12-25)5-2-6-20-10-19;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/h7-12,16,26H,13-14H2,1-6H3;6-7,10-11,14,27,29H,8-9H2,1-5H3,(H,23,24);5-6,9-11,26H,2-4,7-8,12-13H2,1H3;3-4,7-9,20,26H,2,5-6,10-12H2,1H3;4-7,10-11,25H,1-3,8-9H2,(H,20,21)/t;;;;10-,11+
• InChIKey: BXDYTSKJVPPQAL-SYQUBWHQSA-N
• XLogP: 19.10
• TPSA: 382.16 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 36
• Rotatable Bonds: 18
• Heavy Atoms: 140
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2009.04
LogP ≤ 5	19.10
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	36

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;3-chloro-2-[5-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,3,4-thiadiazol-2-yl]-5-(1H-pyrazol-4-yl)phenol;2-[5-(2,8-diazaspiro[3.5]nonan-2-yl)-1,3,4-thiadiazol-2-yl]-5-(1-methylpyrazol-4-yl)phenol;5-(2-methoxy-4-pyrazol-1-ylphenyl)-N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)-1,3,4-thiadiazol-2-amine?

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;3-chloro-2-[5-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,3,4-thiadiazol-2-yl]-5-(1H-pyrazol-4-yl)phenol;2-[5-(2,8-diazaspiro[3.5]nonan-2-yl)-1,3,4-thiadiazol-2-yl]-5-(1-methylpyrazol-4-yl)phenol;5-(2-methoxy-4-pyrazol-1-ylphenyl)-N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)-1,3,4-thiadiazol-2-amine (CID 157490083) 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;3-chloro-2-[5-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,3,4-thiadiazol-2-yl]-5-(1H-pyrazol-4-yl)phenol;2-[5-(2,8-diazaspiro[3.5]nonan-2-yl)-1,3,4-thiadiazol-2-yl]-5-(1-methylpyrazol-4-yl)phenol;5-(2-methoxy-4-pyrazol-1-ylphenyl)-N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)-1,3,4-thiadiazol-2-amine.

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;3-chloro-2-[5-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,3,4-thiadiazol-2-yl]-5-(1H-pyrazol-4-yl)phenol;2-[5-(2,8-diazaspiro[3.5]nonan-2-yl)-1,3,4-thiadiazol-2-yl]-5-(1-methylpyrazol-4-yl)phenol;5-(2-methoxy-4-pyrazol-1-ylphenyl)-N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)-1,3,4-thiadiazol-2-amine?

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;3-chloro-2-[5-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,3,4-thiadiazol-2-yl]-5-(1H-pyrazol-4-yl)phenol;2-[5-(2,8-diazaspiro[3.5]nonan-2-yl)-1,3,4-thiadiazol-2-yl]-5-(1-methylpyrazol-4-yl)phenol;5-(2-methoxy-4-pyrazol-1-ylphenyl)-N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)-1,3,4-thiadiazol-2-amine is CN(c1nnc(-c2c(O)cc(-c3cn[nH]c3)cc2Cl)s1)C1CC(C)(C)NC(C)(C)C1.COc1cc(-n2cccn2)ccc1-c1nnc(N(C)C2CC(C)(C)NC(C)(C)C2)s1.Cn1cc(-c2ccc(-c3nnc(N4CC5(CCCCC5)C4)s3)c(O)c2)cn1.Cn1cc(-c2ccc(-c3nnc(N4CC5(CCCNC5)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;3-chloro-2-[5-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,3,4-thiadiazol-2-yl]-5-(1H-pyrazol-4-yl)phenol;2-[5-(2,8-diazaspiro[3.5]nonan-2-yl)-1,3,4-thiadiazol-2-yl]-5-(1-methylpyrazol-4-yl)phenol;5-(2-methoxy-4-pyrazol-1-ylphenyl)-N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)-1,3,4-thiadiazol-2-amine?

The InChIKey is BXDYTSKJVPPQAL-SYQUBWHQSA-N. The full InChI is InChI=1S/C22H30N6OS.C21H27ClN6OS.C20H23N5OS.C19H22N6OS.C18H18FN5OS/c1-21(2)13-16(14-22(3,4)26-21)27(5)20-25-24-19(30-20)17-9-8-15(12-18(17)29-6)28-11-7-10-23-28;1-20(2)8-14(9-21(3,4)27-20)28(5)19-26-25-18(30-19)17-15(22)6-12(7-16(17)29)13-10-23-24-11-13;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;1-24-9-14(8-21-24)13-3-4-15(16(26)7-13)17-22-23-18(27-17)25-11-19(12-25)5-2-6-20-10-19;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/h7-12,16,26H,13-14H2,1-6H3;6-7,10-11,14,27,29H,8-9H2,1-5H3,(H,23,24);5-6,9-11,26H,2-4,7-8,12-13H2,1H3;3-4,7-9,20,26H,2,5-6,10-12H2,1H3;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;3-chloro-2-[5-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,3,4-thiadiazol-2-yl]-5-(1H-pyrazol-4-yl)phenol;2-[5-(2,8-diazaspiro[3.5]nonan-2-yl)-1,3,4-thiadiazol-2-yl]-5-(1-methylpyrazol-4-yl)phenol;5-(2-methoxy-4-pyrazol-1-ylphenyl)-N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)-1,3,4-thiadiazol-2-amine?

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;3-chloro-2-[5-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,3,4-thiadiazol-2-yl]-5-(1H-pyrazol-4-yl)phenol;2-[5-(2,8-diazaspiro[3.5]nonan-2-yl)-1,3,4-thiadiazol-2-yl]-5-(1-methylpyrazol-4-yl)phenol;5-(2-methoxy-4-pyrazol-1-ylphenyl)-N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)-1,3,4-thiadiazol-2-amine has a molecular weight of 2009.04 g/mol, XLogP of 19.10, 18 rotatable bonds, 9 hydrogen bond donors, and 36 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;3-chloro-2-[5-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,3,4-thiadiazol-2-yl]-5-(1H-pyrazol-4-yl)phenol;2-[5-(2,8-diazaspiro[3.5]nonan-2-yl)-1,3,4-thiadiazol-2-yl]-5-(1-methylpyrazol-4-yl)phenol;5-(2-methoxy-4-pyrazol-1-ylphenyl)-N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 157490083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).