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;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-(2-methoxy-4-pyrazol-1-ylphenyl)-5-[(2,2,6,6-tetramethylpiperidin-4-yl)methyl]-1,3,4-thiadiazole — IUPAC name, SMILES, InChIKey & properties

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;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-(2-methoxy-4-pyrazol-1-ylphenyl)-5-[(2,2,6,6-tetramethylpiperidin-4-yl)methyl]-1,3,4-thiadiazole — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

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;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-(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;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-(2-methoxy-4-pyrazol-1-ylphenyl)-5-[(2,2,6,6-tetramethylpiperidin-4-yl)methyl]-1,3,4-thiadiazole (PubChem CID 159504303) has the molecular formula C61H74ClFN16O3S3 and a molecular weight of 1230.02 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;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-(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;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-(2-methoxy-4-pyrazol-1-ylphenyl)-5-[(2,2,6,6-tetramethylpiperidin-4-yl)methyl]-1,3,4-thiadiazole
PubChem CID	159504303
Molecular Formula	C61H74ClFN16O3S3
Molecular Weight	1230.02 g/mol
Exact Mass	1228.50
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;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-(2-methoxy-4-pyrazol-1-ylphenyl)-5-[(2,2,6,6-tetramethylpiperidin-4-yl)methyl]-1,3,4-thiadiazole
SMILES	CN(c1nnc(-c2c(O)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.Oc1cc(-c2cn[nH]c2)cc(F)c1-c1nnc(N2C[C@H]3CCC[C@H]3C2)s1
InChI	InChI=1S/C22H29N5OS.C21H27ClN6OS.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)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;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;6-7,10-11,14,27,29H,8-9H2,1-5H3,(H,23,24);4-7,10-11,25H,1-3,8-9H2,(H,20,21)/t;;10-,11+
InChIKey	LZUARPYRFMEGSB-YEZMHSBWSA-N
XLogP	12.87
TPSA	232.75 Å²
H-Bond Donors	6
H-Bond Acceptors	20
Rotatable Bonds	12
Heavy Atoms	85
Complexity	—

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1230.02
LogP ≤ 5	12.87
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	20

Analyze 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;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-(2-methoxy-4-pyrazol-1-ylphenyl)-5-[(2,2,6,6-tetramethylpiperidin-4-yl)methyl]-1,3,4-thiadiazole with MolForge

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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;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-(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;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-(2-methoxy-4-pyrazol-1-ylphenyl)-5-[(2,2,6,6-tetramethylpiperidin-4-yl)methyl]-1,3,4-thiadiazole (CID 159504303) 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;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-(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;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-(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;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-(2-methoxy-4-pyrazol-1-ylphenyl)-5-[(2,2,6,6-tetramethylpiperidin-4-yl)methyl]-1,3,4-thiadiazole is CN(c1nnc(-c2c(O)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.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;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-(2-methoxy-4-pyrazol-1-ylphenyl)-5-[(2,2,6,6-tetramethylpiperidin-4-yl)methyl]-1,3,4-thiadiazole?

The InChIKey is LZUARPYRFMEGSB-YEZMHSBWSA-N. The full InChI is InChI=1S/C22H29N5OS.C21H27ClN6OS.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)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;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;6-7,10-11,14,27,29H,8-9H2,1-5H3,(H,23,24);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;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-(2-methoxy-4-pyrazol-1-ylphenyl)-5-[(2,2,6,6-tetramethylpiperidin-4-yl)methyl]-1,3,4-thiadiazole?

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;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-(2-methoxy-4-pyrazol-1-ylphenyl)-5-[(2,2,6,6-tetramethylpiperidin-4-yl)methyl]-1,3,4-thiadiazole is sourced from PubChem (CID 159504303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).