(2S,3S)-2-amino-4-[[1-[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-thiazol-2-yl]piperidin-4-yl]amino]butane-1,3-diol;(1R,2S)-2-amino-1-[[1-[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-thiazol-2-yl]piperidin-4-yl]amino]propane-1,3-diol;2-[[1-[4-(5,5-dimethyl-7,8-dihydro-6H-naphthalen-2-yl)-1,3-thiazol-2-yl]piperidin-4-yl]amino]ethanol;2-[[1-[4-(8,8-dimethyl-6,7-dihydro-5H-naphthalen-2-yl)-1,3-thiazol-2-yl]piperidin-4-yl]amino]ethanol;4-[[1-[4-(5,8-dimethyl-5,6,7,8-tetrahydronaphthalen-2-yl)-1,3-thiazol-2-yl]piperidin-4-yl]amino]butan-1-ol;4-[[1-[4-[(5S,8S)-5,8-dimethyl-5,6,7,8-tetrahydronaphthalen-2-yl]-1,3-thiazol-2-yl]piperidin-4-yl]amino]butan-1-ol;4-[[1-[4-[(5R,8S)-5,8-dimethyl-5,6,7,8-tetrahydronaphthalen-2-yl]-1,3-thiazol-2-yl]piperidin-4-yl]amino]butan-1-ol

C167H245N23O9S7 — CID 157061958

IUPAC(2S,3S)-2-amino-4-[[1-[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-thiazol-2-yl]piperidin-4-yl]amino]butane-1,3-diol;(1R,2S)-2-amino-1-[[1-[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-thiazol-2-yl]piperidin-4-yl]amino]propane-1,3-diol;2-[[1-[4-(5,5-dimethyl-7,8-dihydro-6H-naphthalen-2-yl)-1,3-thiazol-2-yl]piperidin-4-yl]amino]ethanol;2-[[1-[4-(8,8-dimethyl-6,7-dihydro-5H-naphthalen-2-yl)-1,3-thiazol-2-yl]piperidin-4-yl]amino]ethanol;4-[[1-[4-(5,8-dimethyl-5,6,7,8-tetrahydronaphthalen-2-yl)-1,3-thiazol-2-yl]piperidin-4-yl]amino]butan-1-ol;4-[[1-[4-[(5S,8S)-5,8-dimethyl-5,6,7,8-tetrahydronaphthalen-2-yl]-1,3-thiazol-2-yl]piperidin-4-yl]amino]butan-1-ol;4-[[1-[4-[(5R,8S)-5,8-dimethyl-5,6,7,8-tetrahydronaphthalen-2-yl]-1,3-thiazol-2-yl]piperidin-4-yl]amino]butan-1-ol
SMILESCC1(C)CCC(C)(C)c2cc(-c3csc(N4CCC(NC[C@H](O)[C@@H](N)CO)CC4)n3)ccc21.CC1(C)CCC(C)(C)c2cc(-c3csc(N4CCC(N[C@H](O)[C@@H](N)CO)CC4)n3)ccc21.CC1(C)CCCc2cc(-c3csc(N4CCC(NCCO)CC4)n3)ccc21.CC1(C)CCCc2ccc(-c3csc(N4CCC(NCCO)CC4)n3)cc21.CC1CCC(C)c2cc(-c3csc(N4CCC(NCCCCO)CC4)n3)ccc21.C[C@@H]1CC[C@H](C)c2cc(-c3csc(N4CCC(NCCCCO)CC4)n3)ccc21.C[C@H]1CC[C@H](C)c2cc(-c3csc(N4CCC(NCCCCO)CC4)n3)ccc21
InChIInChI=1S/C26H40N4O2S.C25H38N4O2S.3C24H35N3OS.2C22H31N3OS/c1-25(2)9-10-26(3,4)20-13-17(5-6-19(20)25)22-16-33-24(29-22)30-11-7-18(8-12-30)28-14-23(32)21(27)15-31;1-24(2)9-10-25(3,4)19-13-16(5-6-18(19)24)21-15-32-23(28-21)29-11-7-17(8-12-29)27-22(31)20(26)14-30;3*1-17-5-6-18(2)22-15-19(7-8-21(17)22)23-16-29-24(26-23)27-12-9-20(10-13-27)25-11-3-4-14-28;1-22(2)9-3-4-16-14-17(5-6-19(16)22)20-15-27-21(24-20)25-11-7-18(8-12-25)23-10-13-26;1-22(2)9-3-4-16-5-6-17(14-19(16)22)20-15-27-21(24-20)25-11-7-18(8-12-25)23-10-13-26/h5-6,13,16,18,21,23,28,31-32H,7-12,14-15,27H2,1-4H3;5-6,13,15,17,20,22,27,30-31H,7-12,14,26H2,1-4H3;3*7-8,15-18,20,25,28H,3-6,9-14H2,1-2H3;2*5-6,14-15,18,23,26H,3-4,7-13H2,1-2H3/t21-,23-;20-,22+;17-,18+;17-,18-;;;/m0010.../s1
InChIKeyABKWXAOFRJGALI-MQLWIBEFSA-N
MW2943.42 g/mol
LogP30.13
Rot. Bonds44

About (2S,3S)-2-amino-4-[[1-[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-thiazol-2-yl]piperidin-4-yl]amino]butane-1,3-diol;(1R,2S)-2-amino-1-[[1-[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-thiazol-2-yl]piperidin-4-yl]amino]propane-1,3-diol;2-[[1-[4-(5,5-dimethyl-7,8-dihydro-6H-naphthalen-2-yl)-1,3-thiazol-2-yl]piperidin-4-yl]amino]ethanol;2-[[1-[4-(8,8-dimethyl-6,7-dihydro-5H-naphthalen-2-yl)-1,3-thiazol-2-yl]piperidin-4-yl]amino]ethanol;4-[[1-[4-(5,8-dimethyl-5,6,7,8-tetrahydronaphthalen-2-yl)-1,3-thiazol-2-yl]piperidin-4-yl]amino]butan-1-ol;4-[[1-[4-[(5S,8S)-5,8-dimethyl-5,6,7,8-tetrahydronaphthalen-2-yl]-1,3-thiazol-2-yl]piperidin-4-yl]amino]butan-1-ol;4-[[1-[4-[(5R,8S)-5,8-dimethyl-5,6,7,8-tetrahydronaphthalen-2-yl]-1,3-thiazol-2-yl]piperidin-4-yl]amino]butan-1-ol

(2S,3S)-2-amino-4-[[1-[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-thiazol-2-yl]piperidin-4-yl]amino]butane-1,3-diol;(1R,2S)-2-amino-1-[[1-[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-thiazol-2-yl]piperidin-4-yl]amino]propane-1,3-diol;2-[[1-[4-(5,5-dimethyl-7,8-dihydro-6H-naphthalen-2-yl)-1,3-thiazol-2-yl]piperidin-4-yl]amino]ethanol;2-[[1-[4-(8,8-dimethyl-6,7-dihydro-5H-naphthalen-2-yl)-1,3-thiazol-2-yl]piperidin-4-yl]amino]ethanol;4-[[1-[4-(5,8-dimethyl-5,6,7,8-tetrahydronaphthalen-2-yl)-1,3-thiazol-2-yl]piperidin-4-yl]amino]butan-1-ol;4-[[1-[4-[(5S,8S)-5,8-dimethyl-5,6,7,8-tetrahydronaphthalen-2-yl]-1,3-thiazol-2-yl]piperidin-4-yl]amino]butan-1-ol;4-[[1-[4-[(5R,8S)-5,8-dimethyl-5,6,7,8-tetrahydronaphthalen-2-yl]-1,3-thiazol-2-yl]piperidin-4-yl]amino]butan-1-ol (PubChem CID 157061958) has the molecular formula C167H245N23O9S7 and a molecular weight of 2943.42 g/mol. Its IUPAC name is (2S,3S)-2-amino-4-[[1-[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-thiazol-2-yl]piperidin-4-yl]amino]butane-1,3-diol;(1R,2S)-2-amino-1-[[1-[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-thiazol-2-yl]piperidin-4-yl]amino]propane-1,3-diol;2-[[1-[4-(5,5-dimethyl-7,8-dihydro-6H-naphthalen-2-yl)-1,3-thiazol-2-yl]piperidin-4-yl]amino]ethanol;2-[[1-[4-(8,8-dimethyl-6,7-dihydro-5H-naphthalen-2-yl)-1,3-thiazol-2-yl]piperidin-4-yl]amino]ethanol;4-[[1-[4-(5,8-dimethyl-5,6,7,8-tetrahydronaphthalen-2-yl)-1,3-thiazol-2-yl]piperidin-4-yl]amino]butan-1-ol;4-[[1-[4-[(5S,8S)-5,8-dimethyl-5,6,7,8-tetrahydronaphthalen-2-yl]-1,3-thiazol-2-yl]piperidin-4-yl]amino]butan-1-ol;4-[[1-[4-[(5R,8S)-5,8-dimethyl-5,6,7,8-tetrahydronaphthalen-2-yl]-1,3-thiazol-2-yl]piperidin-4-yl]amino]butan-1-ol.

Molecular Properties

Compound Name(2S,3S)-2-amino-4-[[1-[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-thiazol-2-yl]piperidin-4-yl]amino]butane-1,3-diol;(1R,2S)-2-amino-1-[[1-[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-thiazol-2-yl]piperidin-4-yl]amino]propane-1,3-diol;2-[[1-[4-(5,5-dimethyl-7,8-dihydro-6H-naphthalen-2-yl)-1,3-thiazol-2-yl]piperidin-4-yl]amino]ethanol;2-[[1-[4-(8,8-dimethyl-6,7-dihydro-5H-naphthalen-2-yl)-1,3-thiazol-2-yl]piperidin-4-yl]amino]ethanol;4-[[1-[4-(5,8-dimethyl-5,6,7,8-tetrahydronaphthalen-2-yl)-1,3-thiazol-2-yl]piperidin-4-yl]amino]butan-1-ol;4-[[1-[4-[(5S,8S)-5,8-dimethyl-5,6,7,8-tetrahydronaphthalen-2-yl]-1,3-thiazol-2-yl]piperidin-4-yl]amino]butan-1-ol;4-[[1-[4-[(5R,8S)-5,8-dimethyl-5,6,7,8-tetrahydronaphthalen-2-yl]-1,3-thiazol-2-yl]piperidin-4-yl]amino]butan-1-ol
PubChem CID157061958
Molecular FormulaC167H245N23O9S7
Molecular Weight2943.42 g/mol
Exact Mass2940.75
IUPAC Name(2S,3S)-2-amino-4-[[1-[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-thiazol-2-yl]piperidin-4-yl]amino]butane-1,3-diol;(1R,2S)-2-amino-1-[[1-[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-thiazol-2-yl]piperidin-4-yl]amino]propane-1,3-diol;2-[[1-[4-(5,5-dimethyl-7,8-dihydro-6H-naphthalen-2-yl)-1,3-thiazol-2-yl]piperidin-4-yl]amino]ethanol;2-[[1-[4-(8,8-dimethyl-6,7-dihydro-5H-naphthalen-2-yl)-1,3-thiazol-2-yl]piperidin-4-yl]amino]ethanol;4-[[1-[4-(5,8-dimethyl-5,6,7,8-tetrahydronaphthalen-2-yl)-1,3-thiazol-2-yl]piperidin-4-yl]amino]butan-1-ol;4-[[1-[4-[(5S,8S)-5,8-dimethyl-5,6,7,8-tetrahydronaphthalen-2-yl]-1,3-thiazol-2-yl]piperidin-4-yl]amino]butan-1-ol;4-[[1-[4-[(5R,8S)-5,8-dimethyl-5,6,7,8-tetrahydronaphthalen-2-yl]-1,3-thiazol-2-yl]piperidin-4-yl]amino]butan-1-ol
SMILESCC1(C)CCC(C)(C)c2cc(-c3csc(N4CCC(NC[C@H](O)[C@@H](N)CO)CC4)n3)ccc21.CC1(C)CCC(C)(C)c2cc(-c3csc(N4CCC(N[C@H](O)[C@@H](N)CO)CC4)n3)ccc21.CC1(C)CCCc2cc(-c3csc(N4CCC(NCCO)CC4)n3)ccc21.CC1(C)CCCc2ccc(-c3csc(N4CCC(NCCO)CC4)n3)cc21.CC1CCC(C)c2cc(-c3csc(N4CCC(NCCCCO)CC4)n3)ccc21.C[C@@H]1CC[C@H](C)c2cc(-c3csc(N4CCC(NCCCCO)CC4)n3)ccc21.C[C@H]1CC[C@H](C)c2cc(-c3csc(N4CCC(NCCCCO)CC4)n3)ccc21
InChIInChI=1S/C26H40N4O2S.C25H38N4O2S.3C24H35N3OS.2C22H31N3OS/c1-25(2)9-10-26(3,4)20-13-17(5-6-19(20)25)22-16-33-24(29-22)30-11-7-18(8-12-30)28-14-23(32)21(27)15-31;1-24(2)9-10-25(3,4)19-13-16(5-6-18(19)24)21-15-32-23(28-21)29-11-7-17(8-12-29)27-22(31)20(26)14-30;3*1-17-5-6-18(2)22-15-19(7-8-21(17)22)23-16-29-24(26-23)27-12-9-20(10-13-27)25-11-3-4-14-28;1-22(2)9-3-4-16-14-17(5-6-19(16)22)20-15-27-21(24-20)25-11-7-18(8-12-25)23-10-13-26;1-22(2)9-3-4-16-5-6-17(14-19(16)22)20-15-27-21(24-20)25-11-7-18(8-12-25)23-10-13-26/h5-6,13,16,18,21,23,28,31-32H,7-12,14-15,27H2,1-4H3;5-6,13,15,17,20,22,27,30-31H,7-12,14,26H2,1-4H3;3*7-8,15-18,20,25,28H,3-6,9-14H2,1-2H3;2*5-6,14-15,18,23,26H,3-4,7-13H2,1-2H3/t21-,23-;20-,22+;17-,18+;17-,18-;;;/m0010.../s1
InChIKeyABKWXAOFRJGALI-MQLWIBEFSA-N
XLogP30.13
TPSA431.23 Ų
H-Bond Donors18
H-Bond Acceptors39
Rotatable Bonds44
Heavy Atoms206
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002943.42
LogP ≤ 530.13
H-Bond Donors ≤ 518
H-Bond Acceptors ≤ 1039

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze (2S,3S)-2-amino-4-[[1-[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-thiazol-2-yl]piperidin-4-yl]amino]butane-1,3-diol;(1R,2S)-2-amino-1-[[1-[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-thiazol-2-yl]piperidin-4-yl]amino]propane-1,3-diol;2-[[1-[4-(5,5-dimethyl-7,8-dihydro-6H-naphthalen-2-yl)-1,3-thiazol-2-yl]piperidin-4-yl]amino]ethanol;2-[[1-[4-(8,8-dimethyl-6,7-dihydro-5H-naphthalen-2-yl)-1,3-thiazol-2-yl]piperidin-4-yl]amino]ethanol;4-[[1-[4-(5,8-dimethyl-5,6,7,8-tetrahydronaphthalen-2-yl)-1,3-thiazol-2-yl]piperidin-4-yl]amino]butan-1-ol;4-[[1-[4-[(5S,8S)-5,8-dimethyl-5,6,7,8-tetrahydronaphthalen-2-yl]-1,3-thiazol-2-yl]piperidin-4-yl]amino]butan-1-ol;4-[[1-[4-[(5R,8S)-5,8-dimethyl-5,6,7,8-tetrahydronaphthalen-2-yl]-1,3-thiazol-2-yl]piperidin-4-yl]amino]butan-1-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-amino-4-[[1-[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-thiazol-2-yl]piperidin-4-yl]amino]butane-1,3-diol;(1R,2S)-2-amino-1-[[1-[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-thiazol-2-yl]piperidin-4-yl]amino]propane-1,3-diol;2-[[1-[4-(5,5-dimethyl-7,8-dihydro-6H-naphthalen-2-yl)-1,3-thiazol-2-yl]piperidin-4-yl]amino]ethanol;2-[[1-[4-(8,8-dimethyl-6,7-dihydro-5H-naphthalen-2-yl)-1,3-thiazol-2-yl]piperidin-4-yl]amino]ethanol;4-[[1-[4-(5,8-dimethyl-5,6,7,8-tetrahydronaphthalen-2-yl)-1,3-thiazol-2-yl]piperidin-4-yl]amino]butan-1-ol;4-[[1-[4-[(5S,8S)-5,8-dimethyl-5,6,7,8-tetrahydronaphthalen-2-yl]-1,3-thiazol-2-yl]piperidin-4-yl]amino]butan-1-ol;4-[[1-[4-[(5R,8S)-5,8-dimethyl-5,6,7,8-tetrahydronaphthalen-2-yl]-1,3-thiazol-2-yl]piperidin-4-yl]amino]butan-1-ol?
The IUPAC name of (2S,3S)-2-amino-4-[[1-[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-thiazol-2-yl]piperidin-4-yl]amino]butane-1,3-diol;(1R,2S)-2-amino-1-[[1-[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-thiazol-2-yl]piperidin-4-yl]amino]propane-1,3-diol;2-[[1-[4-(5,5-dimethyl-7,8-dihydro-6H-naphthalen-2-yl)-1,3-thiazol-2-yl]piperidin-4-yl]amino]ethanol;2-[[1-[4-(8,8-dimethyl-6,7-dihydro-5H-naphthalen-2-yl)-1,3-thiazol-2-yl]piperidin-4-yl]amino]ethanol;4-[[1-[4-(5,8-dimethyl-5,6,7,8-tetrahydronaphthalen-2-yl)-1,3-thiazol-2-yl]piperidin-4-yl]amino]butan-1-ol;4-[[1-[4-[(5S,8S)-5,8-dimethyl-5,6,7,8-tetrahydronaphthalen-2-yl]-1,3-thiazol-2-yl]piperidin-4-yl]amino]butan-1-ol;4-[[1-[4-[(5R,8S)-5,8-dimethyl-5,6,7,8-tetrahydronaphthalen-2-yl]-1,3-thiazol-2-yl]piperidin-4-yl]amino]butan-1-ol (CID 157061958) is (2S,3S)-2-amino-4-[[1-[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-thiazol-2-yl]piperidin-4-yl]amino]butane-1,3-diol;(1R,2S)-2-amino-1-[[1-[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-thiazol-2-yl]piperidin-4-yl]amino]propane-1,3-diol;2-[[1-[4-(5,5-dimethyl-7,8-dihydro-6H-naphthalen-2-yl)-1,3-thiazol-2-yl]piperidin-4-yl]amino]ethanol;2-[[1-[4-(8,8-dimethyl-6,7-dihydro-5H-naphthalen-2-yl)-1,3-thiazol-2-yl]piperidin-4-yl]amino]ethanol;4-[[1-[4-(5,8-dimethyl-5,6,7,8-tetrahydronaphthalen-2-yl)-1,3-thiazol-2-yl]piperidin-4-yl]amino]butan-1-ol;4-[[1-[4-[(5S,8S)-5,8-dimethyl-5,6,7,8-tetrahydronaphthalen-2-yl]-1,3-thiazol-2-yl]piperidin-4-yl]amino]butan-1-ol;4-[[1-[4-[(5R,8S)-5,8-dimethyl-5,6,7,8-tetrahydronaphthalen-2-yl]-1,3-thiazol-2-yl]piperidin-4-yl]amino]butan-1-ol.
What is the SMILES notation for (2S,3S)-2-amino-4-[[1-[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-thiazol-2-yl]piperidin-4-yl]amino]butane-1,3-diol;(1R,2S)-2-amino-1-[[1-[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-thiazol-2-yl]piperidin-4-yl]amino]propane-1,3-diol;2-[[1-[4-(5,5-dimethyl-7,8-dihydro-6H-naphthalen-2-yl)-1,3-thiazol-2-yl]piperidin-4-yl]amino]ethanol;2-[[1-[4-(8,8-dimethyl-6,7-dihydro-5H-naphthalen-2-yl)-1,3-thiazol-2-yl]piperidin-4-yl]amino]ethanol;4-[[1-[4-(5,8-dimethyl-5,6,7,8-tetrahydronaphthalen-2-yl)-1,3-thiazol-2-yl]piperidin-4-yl]amino]butan-1-ol;4-[[1-[4-[(5S,8S)-5,8-dimethyl-5,6,7,8-tetrahydronaphthalen-2-yl]-1,3-thiazol-2-yl]piperidin-4-yl]amino]butan-1-ol;4-[[1-[4-[(5R,8S)-5,8-dimethyl-5,6,7,8-tetrahydronaphthalen-2-yl]-1,3-thiazol-2-yl]piperidin-4-yl]amino]butan-1-ol?
The canonical SMILES for (2S,3S)-2-amino-4-[[1-[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-thiazol-2-yl]piperidin-4-yl]amino]butane-1,3-diol;(1R,2S)-2-amino-1-[[1-[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-thiazol-2-yl]piperidin-4-yl]amino]propane-1,3-diol;2-[[1-[4-(5,5-dimethyl-7,8-dihydro-6H-naphthalen-2-yl)-1,3-thiazol-2-yl]piperidin-4-yl]amino]ethanol;2-[[1-[4-(8,8-dimethyl-6,7-dihydro-5H-naphthalen-2-yl)-1,3-thiazol-2-yl]piperidin-4-yl]amino]ethanol;4-[[1-[4-(5,8-dimethyl-5,6,7,8-tetrahydronaphthalen-2-yl)-1,3-thiazol-2-yl]piperidin-4-yl]amino]butan-1-ol;4-[[1-[4-[(5S,8S)-5,8-dimethyl-5,6,7,8-tetrahydronaphthalen-2-yl]-1,3-thiazol-2-yl]piperidin-4-yl]amino]butan-1-ol;4-[[1-[4-[(5R,8S)-5,8-dimethyl-5,6,7,8-tetrahydronaphthalen-2-yl]-1,3-thiazol-2-yl]piperidin-4-yl]amino]butan-1-ol is CC1(C)CCC(C)(C)c2cc(-c3csc(N4CCC(NC[C@H](O)[C@@H](N)CO)CC4)n3)ccc21.CC1(C)CCC(C)(C)c2cc(-c3csc(N4CCC(N[C@H](O)[C@@H](N)CO)CC4)n3)ccc21.CC1(C)CCCc2cc(-c3csc(N4CCC(NCCO)CC4)n3)ccc21.CC1(C)CCCc2ccc(-c3csc(N4CCC(NCCO)CC4)n3)cc21.CC1CCC(C)c2cc(-c3csc(N4CCC(NCCCCO)CC4)n3)ccc21.C[C@@H]1CC[C@H](C)c2cc(-c3csc(N4CCC(NCCCCO)CC4)n3)ccc21.C[C@H]1CC[C@H](C)c2cc(-c3csc(N4CCC(NCCCCO)CC4)n3)ccc21.
What is the InChIKey of (2S,3S)-2-amino-4-[[1-[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-thiazol-2-yl]piperidin-4-yl]amino]butane-1,3-diol;(1R,2S)-2-amino-1-[[1-[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-thiazol-2-yl]piperidin-4-yl]amino]propane-1,3-diol;2-[[1-[4-(5,5-dimethyl-7,8-dihydro-6H-naphthalen-2-yl)-1,3-thiazol-2-yl]piperidin-4-yl]amino]ethanol;2-[[1-[4-(8,8-dimethyl-6,7-dihydro-5H-naphthalen-2-yl)-1,3-thiazol-2-yl]piperidin-4-yl]amino]ethanol;4-[[1-[4-(5,8-dimethyl-5,6,7,8-tetrahydronaphthalen-2-yl)-1,3-thiazol-2-yl]piperidin-4-yl]amino]butan-1-ol;4-[[1-[4-[(5S,8S)-5,8-dimethyl-5,6,7,8-tetrahydronaphthalen-2-yl]-1,3-thiazol-2-yl]piperidin-4-yl]amino]butan-1-ol;4-[[1-[4-[(5R,8S)-5,8-dimethyl-5,6,7,8-tetrahydronaphthalen-2-yl]-1,3-thiazol-2-yl]piperidin-4-yl]amino]butan-1-ol?
The InChIKey is ABKWXAOFRJGALI-MQLWIBEFSA-N. The full InChI is InChI=1S/C26H40N4O2S.C25H38N4O2S.3C24H35N3OS.2C22H31N3OS/c1-25(2)9-10-26(3,4)20-13-17(5-6-19(20)25)22-16-33-24(29-22)30-11-7-18(8-12-30)28-14-23(32)21(27)15-31;1-24(2)9-10-25(3,4)19-13-16(5-6-18(19)24)21-15-32-23(28-21)29-11-7-17(8-12-29)27-22(31)20(26)14-30;3*1-17-5-6-18(2)22-15-19(7-8-21(17)22)23-16-29-24(26-23)27-12-9-20(10-13-27)25-11-3-4-14-28;1-22(2)9-3-4-16-14-17(5-6-19(16)22)20-15-27-21(24-20)25-11-7-18(8-12-25)23-10-13-26;1-22(2)9-3-4-16-5-6-17(14-19(16)22)20-15-27-21(24-20)25-11-7-18(8-12-25)23-10-13-26/h5-6,13,16,18,21,23,28,31-32H,7-12,14-15,27H2,1-4H3;5-6,13,15,17,20,22,27,30-31H,7-12,14,26H2,1-4H3;3*7-8,15-18,20,25,28H,3-6,9-14H2,1-2H3;2*5-6,14-15,18,23,26H,3-4,7-13H2,1-2H3/t21-,23-;20-,22+;17-,18+;17-,18-;;;/m0010.../s1.
What are the key properties of (2S,3S)-2-amino-4-[[1-[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-thiazol-2-yl]piperidin-4-yl]amino]butane-1,3-diol;(1R,2S)-2-amino-1-[[1-[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-thiazol-2-yl]piperidin-4-yl]amino]propane-1,3-diol;2-[[1-[4-(5,5-dimethyl-7,8-dihydro-6H-naphthalen-2-yl)-1,3-thiazol-2-yl]piperidin-4-yl]amino]ethanol;2-[[1-[4-(8,8-dimethyl-6,7-dihydro-5H-naphthalen-2-yl)-1,3-thiazol-2-yl]piperidin-4-yl]amino]ethanol;4-[[1-[4-(5,8-dimethyl-5,6,7,8-tetrahydronaphthalen-2-yl)-1,3-thiazol-2-yl]piperidin-4-yl]amino]butan-1-ol;4-[[1-[4-[(5S,8S)-5,8-dimethyl-5,6,7,8-tetrahydronaphthalen-2-yl]-1,3-thiazol-2-yl]piperidin-4-yl]amino]butan-1-ol;4-[[1-[4-[(5R,8S)-5,8-dimethyl-5,6,7,8-tetrahydronaphthalen-2-yl]-1,3-thiazol-2-yl]piperidin-4-yl]amino]butan-1-ol?
(2S,3S)-2-amino-4-[[1-[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-thiazol-2-yl]piperidin-4-yl]amino]butane-1,3-diol;(1R,2S)-2-amino-1-[[1-[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-thiazol-2-yl]piperidin-4-yl]amino]propane-1,3-diol;2-[[1-[4-(5,5-dimethyl-7,8-dihydro-6H-naphthalen-2-yl)-1,3-thiazol-2-yl]piperidin-4-yl]amino]ethanol;2-[[1-[4-(8,8-dimethyl-6,7-dihydro-5H-naphthalen-2-yl)-1,3-thiazol-2-yl]piperidin-4-yl]amino]ethanol;4-[[1-[4-(5,8-dimethyl-5,6,7,8-tetrahydronaphthalen-2-yl)-1,3-thiazol-2-yl]piperidin-4-yl]amino]butan-1-ol;4-[[1-[4-[(5S,8S)-5,8-dimethyl-5,6,7,8-tetrahydronaphthalen-2-yl]-1,3-thiazol-2-yl]piperidin-4-yl]amino]butan-1-ol;4-[[1-[4-[(5R,8S)-5,8-dimethyl-5,6,7,8-tetrahydronaphthalen-2-yl]-1,3-thiazol-2-yl]piperidin-4-yl]amino]butan-1-ol has a molecular weight of 2943.42 g/mol, XLogP of 30.13, 44 rotatable bonds, 18 hydrogen bond donors, and 39 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-amino-4-[[1-[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-thiazol-2-yl]piperidin-4-yl]amino]butane-1,3-diol;(1R,2S)-2-amino-1-[[1-[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-thiazol-2-yl]piperidin-4-yl]amino]propane-1,3-diol;2-[[1-[4-(5,5-dimethyl-7,8-dihydro-6H-naphthalen-2-yl)-1,3-thiazol-2-yl]piperidin-4-yl]amino]ethanol;2-[[1-[4-(8,8-dimethyl-6,7-dihydro-5H-naphthalen-2-yl)-1,3-thiazol-2-yl]piperidin-4-yl]amino]ethanol;4-[[1-[4-(5,8-dimethyl-5,6,7,8-tetrahydronaphthalen-2-yl)-1,3-thiazol-2-yl]piperidin-4-yl]amino]butan-1-ol;4-[[1-[4-[(5S,8S)-5,8-dimethyl-5,6,7,8-tetrahydronaphthalen-2-yl]-1,3-thiazol-2-yl]piperidin-4-yl]amino]butan-1-ol;4-[[1-[4-[(5R,8S)-5,8-dimethyl-5,6,7,8-tetrahydronaphthalen-2-yl]-1,3-thiazol-2-yl]piperidin-4-yl]amino]butan-1-ol is sourced from PubChem (CID 157061958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).