(5Z)-5-[[2-[4-[3-(4-amino-3-pyridinyl)propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-[3-[5-[3,5-bis(trifluoromethyl)phenyl]furan-2-yl]propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-[3-(2,4-difluorophenyl)propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-[3-[4-fluoro-2-(furan-2-yl)phenyl]propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-[3-[5-(furan-2-yl)furan-2-yl]propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-[3-(furan-3-yl)propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-[3-[4-(furan-2-yl)thiophen-2-yl]propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione

C172H172F9N23O20S8 — CID 159813818

IUPAC(5Z)-5-[[2-[4-[3-(4-amino-3-pyridinyl)propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-[3-[5-[3,5-bis(trifluoromethyl)phenyl]furan-2-yl]propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-[3-(2,4-difluorophenyl)propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-[3-[4-fluoro-2-(furan-2-yl)phenyl]propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-[3-[5-(furan-2-yl)furan-2-yl]propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-[3-(furan-3-yl)propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-[3-[4-(furan-2-yl)thiophen-2-yl]propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione
SMILESNc1ccncc1CCCC1CCN(c2nccc(/C=C3\SC(=O)CC3=O)n2)CC1.O=C1CC(=O)/C(=C/c2ccnc(N3CCC(CCCc4cc(-c5ccco5)cs4)CC3)n2)S1.O=C1CC(=O)/C(=C/c2ccnc(N3CCC(CCCc4ccc(-c5cc(C(F)(F)F)cc(C(F)(F)F)c5)o4)CC3)n2)S1.O=C1CC(=O)/C(=C/c2ccnc(N3CCC(CCCc4ccc(-c5ccco5)o4)CC3)n2)S1.O=C1CC(=O)/C(=C/c2ccnc(N3CCC(CCCc4ccc(F)cc4-c4ccco4)CC3)n2)S1.O=C1CC(=O)/C(=C/c2ccnc(N3CCC(CCCc4ccc(F)cc4F)CC3)n2)S1.O=C1CC(=O)/C(=C/c2ccnc(N3CCC(CCCc4ccoc4)CC3)n2)S1
InChIInChI=1S/C29H25F6N3O3S.C27H26FN3O3S.C25H25N3O4S.C25H25N3O3S2.C23H23F2N3O2S.C22H25N5O2S.C21H23N3O3S/c30-28(31,32)19-12-18(13-20(14-19)29(33,34)35)24-5-4-22(41-24)3-1-2-17-7-10-38(11-8-17)27-36-9-6-21(37-27)15-25-23(39)16-26(40)42-25;28-20-7-6-19(22(15-20)24-5-2-14-34-24)4-1-3-18-9-12-31(13-10-18)27-29-11-8-21(30-27)16-25-23(32)17-26(33)35-25;29-20-16-24(30)33-23(20)15-18-8-11-26-25(27-18)28-12-9-17(10-13-28)3-1-4-19-6-7-22(32-19)21-5-2-14-31-21;29-21-15-24(30)33-23(21)14-19-6-9-26-25(27-19)28-10-7-17(8-11-28)3-1-4-20-13-18(16-32-20)22-5-2-12-31-22;24-17-5-4-16(19(25)12-17)3-1-2-15-7-10-28(11-8-15)23-26-9-6-18(27-23)13-21-20(29)14-22(30)31-21;23-18-5-8-24-14-16(18)3-1-2-15-6-10-27(11-7-15)22-25-9-4-17(26-22)12-20-19(28)13-21(29)30-20;25-18-13-20(26)28-19(18)12-17-4-8-22-21(23-17)24-9-5-15(6-10-24)2-1-3-16-7-11-27-14-16/h4-6,9,12-15,17H,1-3,7-8,10-11,16H2;2,5-8,11,14-16,18H,1,3-4,9-10,12-13,17H2;2,5-8,11,14-15,17H,1,3-4,9-10,12-13,16H2;2,5-6,9,12-14,16-17H,1,3-4,7-8,10-11,15H2;4-6,9,12-13,15H,1-3,7-8,10-11,14H2;4-5,8-9,12,14-15H,1-3,6-7,10-11,13H2,(H2,23,24);4,7-8,11-12,14-15H,1-3,5-6,9-10,13H2/b25-15-;25-16-;23-15-;23-14-;21-13-;20-12-;19-12-
InChIKeyNLJCIKCDMBFVBM-WHPMDLRFSA-N
MW3308.93 g/mol
LogP35.75
Rot. Bonds46

About (5Z)-5-[[2-[4-[3-(4-amino-3-pyridinyl)propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-[3-[5-[3,5-bis(trifluoromethyl)phenyl]furan-2-yl]propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-[3-(2,4-difluorophenyl)propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-[3-[4-fluoro-2-(furan-2-yl)phenyl]propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-[3-[5-(furan-2-yl)furan-2-yl]propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-[3-(furan-3-yl)propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-[3-[4-(furan-2-yl)thiophen-2-yl]propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione

(5Z)-5-[[2-[4-[3-(4-amino-3-pyridinyl)propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-[3-[5-[3,5-bis(trifluoromethyl)phenyl]furan-2-yl]propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-[3-(2,4-difluorophenyl)propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-[3-[4-fluoro-2-(furan-2-yl)phenyl]propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-[3-[5-(furan-2-yl)furan-2-yl]propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-[3-(furan-3-yl)propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-[3-[4-(furan-2-yl)thiophen-2-yl]propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione (PubChem CID 159813818) has the molecular formula C172H172F9N23O20S8 and a molecular weight of 3308.93 g/mol. Its IUPAC name is (5Z)-5-[[2-[4-[3-(4-amino-3-pyridinyl)propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-[3-[5-[3,5-bis(trifluoromethyl)phenyl]furan-2-yl]propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-[3-(2,4-difluorophenyl)propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-[3-[4-fluoro-2-(furan-2-yl)phenyl]propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-[3-[5-(furan-2-yl)furan-2-yl]propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-[3-(furan-3-yl)propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-[3-[4-(furan-2-yl)thiophen-2-yl]propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione.

Molecular Properties

Compound Name(5Z)-5-[[2-[4-[3-(4-amino-3-pyridinyl)propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-[3-[5-[3,5-bis(trifluoromethyl)phenyl]furan-2-yl]propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-[3-(2,4-difluorophenyl)propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-[3-[4-fluoro-2-(furan-2-yl)phenyl]propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-[3-[5-(furan-2-yl)furan-2-yl]propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-[3-(furan-3-yl)propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-[3-[4-(furan-2-yl)thiophen-2-yl]propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione
PubChem CID159813818
Molecular FormulaC172H172F9N23O20S8
Molecular Weight3308.93 g/mol
Exact Mass3306.08
IUPAC Name(5Z)-5-[[2-[4-[3-(4-amino-3-pyridinyl)propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-[3-[5-[3,5-bis(trifluoromethyl)phenyl]furan-2-yl]propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-[3-(2,4-difluorophenyl)propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-[3-[4-fluoro-2-(furan-2-yl)phenyl]propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-[3-[5-(furan-2-yl)furan-2-yl]propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-[3-(furan-3-yl)propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-[3-[4-(furan-2-yl)thiophen-2-yl]propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione
SMILESNc1ccncc1CCCC1CCN(c2nccc(/C=C3\SC(=O)CC3=O)n2)CC1.O=C1CC(=O)/C(=C/c2ccnc(N3CCC(CCCc4cc(-c5ccco5)cs4)CC3)n2)S1.O=C1CC(=O)/C(=C/c2ccnc(N3CCC(CCCc4ccc(-c5cc(C(F)(F)F)cc(C(F)(F)F)c5)o4)CC3)n2)S1.O=C1CC(=O)/C(=C/c2ccnc(N3CCC(CCCc4ccc(-c5ccco5)o4)CC3)n2)S1.O=C1CC(=O)/C(=C/c2ccnc(N3CCC(CCCc4ccc(F)cc4-c4ccco4)CC3)n2)S1.O=C1CC(=O)/C(=C/c2ccnc(N3CCC(CCCc4ccc(F)cc4F)CC3)n2)S1.O=C1CC(=O)/C(=C/c2ccnc(N3CCC(CCCc4ccoc4)CC3)n2)S1
InChIInChI=1S/C29H25F6N3O3S.C27H26FN3O3S.C25H25N3O4S.C25H25N3O3S2.C23H23F2N3O2S.C22H25N5O2S.C21H23N3O3S/c30-28(31,32)19-12-18(13-20(14-19)29(33,34)35)24-5-4-22(41-24)3-1-2-17-7-10-38(11-8-17)27-36-9-6-21(37-27)15-25-23(39)16-26(40)42-25;28-20-7-6-19(22(15-20)24-5-2-14-34-24)4-1-3-18-9-12-31(13-10-18)27-29-11-8-21(30-27)16-25-23(32)17-26(33)35-25;29-20-16-24(30)33-23(20)15-18-8-11-26-25(27-18)28-12-9-17(10-13-28)3-1-4-19-6-7-22(32-19)21-5-2-14-31-21;29-21-15-24(30)33-23(21)14-19-6-9-26-25(27-19)28-10-7-17(8-11-28)3-1-4-20-13-18(16-32-20)22-5-2-12-31-22;24-17-5-4-16(19(25)12-17)3-1-2-15-7-10-28(11-8-15)23-26-9-6-18(27-23)13-21-20(29)14-22(30)31-21;23-18-5-8-24-14-16(18)3-1-2-15-6-10-27(11-7-15)22-25-9-4-17(26-22)12-20-19(28)13-21(29)30-20;25-18-13-20(26)28-19(18)12-17-4-8-22-21(23-17)24-9-5-15(6-10-24)2-1-3-16-7-11-27-14-16/h4-6,9,12-15,17H,1-3,7-8,10-11,16H2;2,5-8,11,14-16,18H,1,3-4,9-10,12-13,17H2;2,5-8,11,14-15,17H,1,3-4,9-10,12-13,16H2;2,5-6,9,12-14,16-17H,1,3-4,7-8,10-11,15H2;4-6,9,12-13,15H,1-3,7-8,10-11,14H2;4-5,8-9,12,14-15H,1-3,6-7,10-11,13H2,(H2,23,24);4,7-8,11-12,14-15H,1-3,5-6,9-10,13H2/b25-15-;25-16-;23-15-;23-14-;21-13-;20-12-;19-12-
InChIKeyNLJCIKCDMBFVBM-WHPMDLRFSA-N
XLogP35.75
TPSA559.87 Ų
H-Bond Donors1
H-Bond Acceptors51
Rotatable Bonds46
Heavy Atoms232
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003308.93
LogP ≤ 535.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1051

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze (5Z)-5-[[2-[4-[3-(4-amino-3-pyridinyl)propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-[3-[5-[3,5-bis(trifluoromethyl)phenyl]furan-2-yl]propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-[3-(2,4-difluorophenyl)propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-[3-[4-fluoro-2-(furan-2-yl)phenyl]propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-[3-[5-(furan-2-yl)furan-2-yl]propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-[3-(furan-3-yl)propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-[3-[4-(furan-2-yl)thiophen-2-yl]propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[[2-[4-[3-(4-amino-3-pyridinyl)propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-[3-[5-[3,5-bis(trifluoromethyl)phenyl]furan-2-yl]propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-[3-(2,4-difluorophenyl)propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-[3-[4-fluoro-2-(furan-2-yl)phenyl]propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-[3-[5-(furan-2-yl)furan-2-yl]propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-[3-(furan-3-yl)propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-[3-[4-(furan-2-yl)thiophen-2-yl]propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione?
The IUPAC name of (5Z)-5-[[2-[4-[3-(4-amino-3-pyridinyl)propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-[3-[5-[3,5-bis(trifluoromethyl)phenyl]furan-2-yl]propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-[3-(2,4-difluorophenyl)propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-[3-[4-fluoro-2-(furan-2-yl)phenyl]propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-[3-[5-(furan-2-yl)furan-2-yl]propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-[3-(furan-3-yl)propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-[3-[4-(furan-2-yl)thiophen-2-yl]propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione (CID 159813818) is (5Z)-5-[[2-[4-[3-(4-amino-3-pyridinyl)propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-[3-[5-[3,5-bis(trifluoromethyl)phenyl]furan-2-yl]propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-[3-(2,4-difluorophenyl)propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-[3-[4-fluoro-2-(furan-2-yl)phenyl]propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-[3-[5-(furan-2-yl)furan-2-yl]propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-[3-(furan-3-yl)propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-[3-[4-(furan-2-yl)thiophen-2-yl]propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione.
What is the SMILES notation for (5Z)-5-[[2-[4-[3-(4-amino-3-pyridinyl)propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-[3-[5-[3,5-bis(trifluoromethyl)phenyl]furan-2-yl]propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-[3-(2,4-difluorophenyl)propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-[3-[4-fluoro-2-(furan-2-yl)phenyl]propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-[3-[5-(furan-2-yl)furan-2-yl]propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-[3-(furan-3-yl)propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-[3-[4-(furan-2-yl)thiophen-2-yl]propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione?
The canonical SMILES for (5Z)-5-[[2-[4-[3-(4-amino-3-pyridinyl)propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-[3-[5-[3,5-bis(trifluoromethyl)phenyl]furan-2-yl]propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-[3-(2,4-difluorophenyl)propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-[3-[4-fluoro-2-(furan-2-yl)phenyl]propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-[3-[5-(furan-2-yl)furan-2-yl]propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-[3-(furan-3-yl)propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-[3-[4-(furan-2-yl)thiophen-2-yl]propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione is Nc1ccncc1CCCC1CCN(c2nccc(/C=C3\SC(=O)CC3=O)n2)CC1.O=C1CC(=O)/C(=C/c2ccnc(N3CCC(CCCc4cc(-c5ccco5)cs4)CC3)n2)S1.O=C1CC(=O)/C(=C/c2ccnc(N3CCC(CCCc4ccc(-c5cc(C(F)(F)F)cc(C(F)(F)F)c5)o4)CC3)n2)S1.O=C1CC(=O)/C(=C/c2ccnc(N3CCC(CCCc4ccc(-c5ccco5)o4)CC3)n2)S1.O=C1CC(=O)/C(=C/c2ccnc(N3CCC(CCCc4ccc(F)cc4-c4ccco4)CC3)n2)S1.O=C1CC(=O)/C(=C/c2ccnc(N3CCC(CCCc4ccc(F)cc4F)CC3)n2)S1.O=C1CC(=O)/C(=C/c2ccnc(N3CCC(CCCc4ccoc4)CC3)n2)S1.
What is the InChIKey of (5Z)-5-[[2-[4-[3-(4-amino-3-pyridinyl)propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-[3-[5-[3,5-bis(trifluoromethyl)phenyl]furan-2-yl]propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-[3-(2,4-difluorophenyl)propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-[3-[4-fluoro-2-(furan-2-yl)phenyl]propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-[3-[5-(furan-2-yl)furan-2-yl]propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-[3-(furan-3-yl)propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-[3-[4-(furan-2-yl)thiophen-2-yl]propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione?
The InChIKey is NLJCIKCDMBFVBM-WHPMDLRFSA-N. The full InChI is InChI=1S/C29H25F6N3O3S.C27H26FN3O3S.C25H25N3O4S.C25H25N3O3S2.C23H23F2N3O2S.C22H25N5O2S.C21H23N3O3S/c30-28(31,32)19-12-18(13-20(14-19)29(33,34)35)24-5-4-22(41-24)3-1-2-17-7-10-38(11-8-17)27-36-9-6-21(37-27)15-25-23(39)16-26(40)42-25;28-20-7-6-19(22(15-20)24-5-2-14-34-24)4-1-3-18-9-12-31(13-10-18)27-29-11-8-21(30-27)16-25-23(32)17-26(33)35-25;29-20-16-24(30)33-23(20)15-18-8-11-26-25(27-18)28-12-9-17(10-13-28)3-1-4-19-6-7-22(32-19)21-5-2-14-31-21;29-21-15-24(30)33-23(21)14-19-6-9-26-25(27-19)28-10-7-17(8-11-28)3-1-4-20-13-18(16-32-20)22-5-2-12-31-22;24-17-5-4-16(19(25)12-17)3-1-2-15-7-10-28(11-8-15)23-26-9-6-18(27-23)13-21-20(29)14-22(30)31-21;23-18-5-8-24-14-16(18)3-1-2-15-6-10-27(11-7-15)22-25-9-4-17(26-22)12-20-19(28)13-21(29)30-20;25-18-13-20(26)28-19(18)12-17-4-8-22-21(23-17)24-9-5-15(6-10-24)2-1-3-16-7-11-27-14-16/h4-6,9,12-15,17H,1-3,7-8,10-11,16H2;2,5-8,11,14-16,18H,1,3-4,9-10,12-13,17H2;2,5-8,11,14-15,17H,1,3-4,9-10,12-13,16H2;2,5-6,9,12-14,16-17H,1,3-4,7-8,10-11,15H2;4-6,9,12-13,15H,1-3,7-8,10-11,14H2;4-5,8-9,12,14-15H,1-3,6-7,10-11,13H2,(H2,23,24);4,7-8,11-12,14-15H,1-3,5-6,9-10,13H2/b25-15-;25-16-;23-15-;23-14-;21-13-;20-12-;19-12-.
What are the key properties of (5Z)-5-[[2-[4-[3-(4-amino-3-pyridinyl)propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-[3-[5-[3,5-bis(trifluoromethyl)phenyl]furan-2-yl]propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-[3-(2,4-difluorophenyl)propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-[3-[4-fluoro-2-(furan-2-yl)phenyl]propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-[3-[5-(furan-2-yl)furan-2-yl]propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-[3-(furan-3-yl)propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-[3-[4-(furan-2-yl)thiophen-2-yl]propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione?
(5Z)-5-[[2-[4-[3-(4-amino-3-pyridinyl)propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-[3-[5-[3,5-bis(trifluoromethyl)phenyl]furan-2-yl]propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-[3-(2,4-difluorophenyl)propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-[3-[4-fluoro-2-(furan-2-yl)phenyl]propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-[3-[5-(furan-2-yl)furan-2-yl]propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-[3-(furan-3-yl)propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-[3-[4-(furan-2-yl)thiophen-2-yl]propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione has a molecular weight of 3308.93 g/mol, XLogP of 35.75, 46 rotatable bonds, 1 hydrogen bond donors, and 51 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[[2-[4-[3-(4-amino-3-pyridinyl)propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-[3-[5-[3,5-bis(trifluoromethyl)phenyl]furan-2-yl]propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-[3-(2,4-difluorophenyl)propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-[3-[4-fluoro-2-(furan-2-yl)phenyl]propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-[3-[5-(furan-2-yl)furan-2-yl]propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-[3-(furan-3-yl)propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-[3-[4-(furan-2-yl)thiophen-2-yl]propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione is sourced from PubChem (CID 159813818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).