(5Z)-5-[[2-[4-[3-(2-chloro-4-pyridinyl)propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-[3-(5-fluoro-2-pyridinyl)propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-2-methylidene-5-[[2-[4-[(quinolin-4-ylmethylamino)methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidin-4-one

C69H72ClFN14O5S3 — CID 158441315

IUPAC(5Z)-5-[[2-[4-[3-(2-chloro-4-pyridinyl)propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-[3-(5-fluoro-2-pyridinyl)propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-2-methylidene-5-[[2-[4-[(quinolin-4-ylmethylamino)methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidin-4-one
SMILESC=c1[nH]c(=O)/c(=C/c2ccnc(N3CCC(CNCc4ccnc5ccccc45)CC3)n2)s1.O=C1CC(=O)/C(=C/c2ccnc(N3CCC(CCCc4ccc(F)cn4)CC3)n2)S1.O=C1CC(=O)/C(=C/c2ccnc(N3CCC(CCCc4ccnc(Cl)c4)CC3)n2)S1
InChIInChI=1S/C25H26N6OS.C22H23ClN4O2S.C22H23FN4O2S/c1-17-29-24(32)23(33-17)14-20-7-11-28-25(30-20)31-12-8-18(9-13-31)15-26-16-19-6-10-27-22-5-3-2-4-21(19)22;23-20-12-16(4-8-24-20)3-1-2-15-6-10-27(11-7-15)22-25-9-5-17(26-22)13-19-18(28)14-21(29)30-19;23-16-4-5-17(25-14-16)3-1-2-15-7-10-27(11-8-15)22-24-9-6-18(26-22)12-20-19(28)13-21(29)30-20/h2-7,10-11,14,18,26H,1,8-9,12-13,15-16H2,(H,29,32);4-5,8-9,12-13,15H,1-3,6-7,10-11,14H2;4-6,9,12,14-15H,1-3,7-8,10-11,13H2/b23-14-;19-13-;20-12-
InChIKeyHCVSASFMEXWSDN-HTYPNSBTSA-N
MW1328.08 g/mol
LogP10.18
Rot. Bonds18

About (5Z)-5-[[2-[4-[3-(2-chloro-4-pyridinyl)propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-[3-(5-fluoro-2-pyridinyl)propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-2-methylidene-5-[[2-[4-[(quinolin-4-ylmethylamino)methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidin-4-one

(5Z)-5-[[2-[4-[3-(2-chloro-4-pyridinyl)propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-[3-(5-fluoro-2-pyridinyl)propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-2-methylidene-5-[[2-[4-[(quinolin-4-ylmethylamino)methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidin-4-one (PubChem CID 158441315) has the molecular formula C69H72ClFN14O5S3 and a molecular weight of 1328.08 g/mol. Its IUPAC name is (5Z)-5-[[2-[4-[3-(2-chloro-4-pyridinyl)propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-[3-(5-fluoro-2-pyridinyl)propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-2-methylidene-5-[[2-[4-[(quinolin-4-ylmethylamino)methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-5-[[2-[4-[3-(2-chloro-4-pyridinyl)propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-[3-(5-fluoro-2-pyridinyl)propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-2-methylidene-5-[[2-[4-[(quinolin-4-ylmethylamino)methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidin-4-one
PubChem CID158441315
Molecular FormulaC69H72ClFN14O5S3
Molecular Weight1328.08 g/mol
Exact Mass1326.46
IUPAC Name(5Z)-5-[[2-[4-[3-(2-chloro-4-pyridinyl)propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-[3-(5-fluoro-2-pyridinyl)propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-2-methylidene-5-[[2-[4-[(quinolin-4-ylmethylamino)methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidin-4-one
SMILESC=c1[nH]c(=O)/c(=C/c2ccnc(N3CCC(CNCc4ccnc5ccccc45)CC3)n2)s1.O=C1CC(=O)/C(=C/c2ccnc(N3CCC(CCCc4ccc(F)cn4)CC3)n2)S1.O=C1CC(=O)/C(=C/c2ccnc(N3CCC(CCCc4ccnc(Cl)c4)CC3)n2)S1
InChIInChI=1S/C25H26N6OS.C22H23ClN4O2S.C22H23FN4O2S/c1-17-29-24(32)23(33-17)14-20-7-11-28-25(30-20)31-12-8-18(9-13-31)15-26-16-19-6-10-27-22-5-3-2-4-21(19)22;23-20-12-16(4-8-24-20)3-1-2-15-6-10-27(11-7-15)22-25-9-5-17(26-22)13-19-18(28)14-21(29)30-19;23-16-4-5-17(25-14-16)3-1-2-15-7-10-27(11-8-15)22-24-9-6-18(26-22)12-20-19(28)13-21(29)30-20/h2-7,10-11,14,18,26H,1,8-9,12-13,15-16H2,(H,29,32);4-5,8-9,12-13,15H,1-3,6-7,10-11,14H2;4-6,9,12,14-15H,1-3,7-8,10-11,13H2/b23-14-;19-13-;20-12-
InChIKeyHCVSASFMEXWSDN-HTYPNSBTSA-N
XLogP10.18
TPSA238.90 Ų
H-Bond Donors2
H-Bond Acceptors21
Rotatable Bonds18
Heavy Atoms93
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001328.08
LogP ≤ 510.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'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-(2-chloro-4-pyridinyl)propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-[3-(5-fluoro-2-pyridinyl)propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-2-methylidene-5-[[2-[4-[(quinolin-4-ylmethylamino)methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidin-4-one with MolForge

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Related Compounds

(5Z)-5-[[2-[4-[[(8-fluoroquinolin-2-yl)methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione
CID 58312834
(5Z)-5-[[2-[4-[[(6-fluoroquinolin-2-yl)methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione
CID 58312930
(5Z)-5-[[2-[4-[[[2-quinolin-4-yl-6-(trifluoromethyl)pyridin-4-yl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 117716372
(5E)-5-[[2-[4-[[[2-quinolin-4-yl-6-(trifluoromethyl)-4-pyridinyl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 117716374
(5Z)-5-[[2-[4-[[(5-fluoro-2-quinolin-4-yl-4-pyridinyl)methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 117716608
(5E)-5-[[2-[4-[[(5-fluoro-2-quinolin-4-yl-4-pyridinyl)methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 117716611
(5Z)-5-[[2-[4-[[[2-(2,6-difluoro-4-pyridinyl)quinolin-3-yl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 117716613
(5E)-5-[[2-[4-[[[2-(2,6-difluoro-4-pyridinyl)quinolin-3-yl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 117716616
(5Z)-5-[[2-[4-[[(4-fluoro-6-quinolin-4-yl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 117716798
(5E)-5-[[2-[4-[[(4-fluoro-6-quinolin-4-yl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 117716801
(5Z)-5-[[2-[4-[[[2-(3-fluoro-4-pyridinyl)quinolin-3-yl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 117717119
(5E)-5-[[2-[4-[[[2-(3-fluoro-4-pyridinyl)quinolin-3-yl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 117717122

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[[2-[4-[3-(2-chloro-4-pyridinyl)propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-[3-(5-fluoro-2-pyridinyl)propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-2-methylidene-5-[[2-[4-[(quinolin-4-ylmethylamino)methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-5-[[2-[4-[3-(2-chloro-4-pyridinyl)propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-[3-(5-fluoro-2-pyridinyl)propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-2-methylidene-5-[[2-[4-[(quinolin-4-ylmethylamino)methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidin-4-one (CID 158441315) is (5Z)-5-[[2-[4-[3-(2-chloro-4-pyridinyl)propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-[3-(5-fluoro-2-pyridinyl)propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-2-methylidene-5-[[2-[4-[(quinolin-4-ylmethylamino)methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-5-[[2-[4-[3-(2-chloro-4-pyridinyl)propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-[3-(5-fluoro-2-pyridinyl)propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-2-methylidene-5-[[2-[4-[(quinolin-4-ylmethylamino)methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-5-[[2-[4-[3-(2-chloro-4-pyridinyl)propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-[3-(5-fluoro-2-pyridinyl)propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-2-methylidene-5-[[2-[4-[(quinolin-4-ylmethylamino)methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidin-4-one is C=c1[nH]c(=O)/c(=C/c2ccnc(N3CCC(CNCc4ccnc5ccccc45)CC3)n2)s1.O=C1CC(=O)/C(=C/c2ccnc(N3CCC(CCCc4ccc(F)cn4)CC3)n2)S1.O=C1CC(=O)/C(=C/c2ccnc(N3CCC(CCCc4ccnc(Cl)c4)CC3)n2)S1.
What is the InChIKey of (5Z)-5-[[2-[4-[3-(2-chloro-4-pyridinyl)propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-[3-(5-fluoro-2-pyridinyl)propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-2-methylidene-5-[[2-[4-[(quinolin-4-ylmethylamino)methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidin-4-one?
The InChIKey is HCVSASFMEXWSDN-HTYPNSBTSA-N. The full InChI is InChI=1S/C25H26N6OS.C22H23ClN4O2S.C22H23FN4O2S/c1-17-29-24(32)23(33-17)14-20-7-11-28-25(30-20)31-12-8-18(9-13-31)15-26-16-19-6-10-27-22-5-3-2-4-21(19)22;23-20-12-16(4-8-24-20)3-1-2-15-6-10-27(11-7-15)22-25-9-5-17(26-22)13-19-18(28)14-21(29)30-19;23-16-4-5-17(25-14-16)3-1-2-15-7-10-27(11-8-15)22-24-9-6-18(26-22)12-20-19(28)13-21(29)30-20/h2-7,10-11,14,18,26H,1,8-9,12-13,15-16H2,(H,29,32);4-5,8-9,12-13,15H,1-3,6-7,10-11,14H2;4-6,9,12,14-15H,1-3,7-8,10-11,13H2/b23-14-;19-13-;20-12-.
What are the key properties of (5Z)-5-[[2-[4-[3-(2-chloro-4-pyridinyl)propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-[3-(5-fluoro-2-pyridinyl)propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-2-methylidene-5-[[2-[4-[(quinolin-4-ylmethylamino)methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidin-4-one?
(5Z)-5-[[2-[4-[3-(2-chloro-4-pyridinyl)propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-[3-(5-fluoro-2-pyridinyl)propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-2-methylidene-5-[[2-[4-[(quinolin-4-ylmethylamino)methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidin-4-one has a molecular weight of 1328.08 g/mol, XLogP of 10.18, 18 rotatable bonds, 2 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[[2-[4-[3-(2-chloro-4-pyridinyl)propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-[3-(5-fluoro-2-pyridinyl)propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-2-methylidene-5-[[2-[4-[(quinolin-4-ylmethylamino)methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 158441315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).