(5Z)-5-[[2-[[4-(2-phenylethylamino)cyclohexyl]methyl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione

C23H26N4O2S — CID 148501668

IUPAC(5Z)-5-[[2-[[4-(2-phenylethylamino)cyclohexyl]methyl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESO=C1NC(=O)/C(=C/c2ccnc(CC3CCC(NCCc4ccccc4)CC3)n2)S1
InChIInChI=1S/C23H26N4O2S/c28-22-20(30-23(29)27-22)15-19-11-13-25-21(26-19)14-17-6-8-18(9-7-17)24-12-10-16-4-2-1-3-5-16/h1-5,11,13,15,17-18,24H,6-10,12,14H2,(H,27,28,29)/b20-15-
InChIKeyMKTOVSFDQJLAOX-HKWRFOASSA-N
MW422.55 g/mol
LogP3.73
Rot. Bonds7

About (5Z)-5-[[2-[[4-(2-phenylethylamino)cyclohexyl]methyl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione

(5Z)-5-[[2-[[4-(2-phenylethylamino)cyclohexyl]methyl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 148501668) has the molecular formula C23H26N4O2S and a molecular weight of 422.55 g/mol. Its IUPAC name is (5Z)-5-[[2-[[4-(2-phenylethylamino)cyclohexyl]methyl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5Z)-5-[[2-[[4-(2-phenylethylamino)cyclohexyl]methyl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID148501668
Molecular FormulaC23H26N4O2S
Molecular Weight422.55 g/mol
Exact Mass422.18
IUPAC Name(5Z)-5-[[2-[[4-(2-phenylethylamino)cyclohexyl]methyl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESO=C1NC(=O)/C(=C/c2ccnc(CC3CCC(NCCc4ccccc4)CC3)n2)S1
InChIInChI=1S/C23H26N4O2S/c28-22-20(30-23(29)27-22)15-19-11-13-25-21(26-19)14-17-6-8-18(9-7-17)24-12-10-16-4-2-1-3-5-16/h1-5,11,13,15,17-18,24H,6-10,12,14H2,(H,27,28,29)/b20-15-
InChIKeyMKTOVSFDQJLAOX-HKWRFOASSA-N
XLogP3.73
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.55
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

(5Z)-5-[[2-[[4-(4-phenylbutyl)cyclohexyl]methyl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 147533641
(5Z)-5-[[2-[[4-(pyridin-3-ylmethylamino)cyclohexyl]methyl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 161468501
5-[[2-[benzyl-[4-[2-(4-fluorophenyl)ethylamino]cyclohexyl]amino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 123688975
(5Z)-5-[[2-[[4-[(2-methoxynaphthalen-1-yl)methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 162016801
N-[4-[[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]methyl]cyclohexyl]quinoline-8-carboxamide
CID 147032128
(5Z)-5-[[2-[[4-[[2-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 147846771
5-[[2-[4-[(2-phenylethylamino)methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 77145005
5-[[2-[[4-(pyridin-3-ylmethylamino)cyclohexyl]amino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 123313275
(5E)-5-[[2-[methyl(2-phenylethyl)amino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 87310717
5-[[2-[[4-[(2-pyridin-2-ylethylamino)methyl]cyclohexyl]amino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 123563607
(5Z)-5-[[2-[2-[1-(pyridin-3-ylmethyl)piperidin-4-yl]ethyl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 153272203
(5Z)-5-[[2-[[(3R)-1-(pyrrolidin-3-ylmethyl)piperidin-3-yl]methyl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 58312697

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[[2-[[4-(2-phenylethylamino)cyclohexyl]methyl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5Z)-5-[[2-[[4-(2-phenylethylamino)cyclohexyl]methyl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione (CID 148501668) is (5Z)-5-[[2-[[4-(2-phenylethylamino)cyclohexyl]methyl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5Z)-5-[[2-[[4-(2-phenylethylamino)cyclohexyl]methyl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5Z)-5-[[2-[[4-(2-phenylethylamino)cyclohexyl]methyl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione is O=C1NC(=O)/C(=C/c2ccnc(CC3CCC(NCCc4ccccc4)CC3)n2)S1.
What is the InChIKey of (5Z)-5-[[2-[[4-(2-phenylethylamino)cyclohexyl]methyl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is MKTOVSFDQJLAOX-HKWRFOASSA-N. The full InChI is InChI=1S/C23H26N4O2S/c28-22-20(30-23(29)27-22)15-19-11-13-25-21(26-19)14-17-6-8-18(9-7-17)24-12-10-16-4-2-1-3-5-16/h1-5,11,13,15,17-18,24H,6-10,12,14H2,(H,27,28,29)/b20-15-.
What are the key properties of (5Z)-5-[[2-[[4-(2-phenylethylamino)cyclohexyl]methyl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?
(5Z)-5-[[2-[[4-(2-phenylethylamino)cyclohexyl]methyl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 422.55 g/mol, XLogP of 3.73, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[[2-[[4-(2-phenylethylamino)cyclohexyl]methyl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 148501668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).