(5E)-5-[[2-[(5-phenylpiperidin-3-yl)amino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione

C19H19N5O2S — CID 87310904

IUPAC(5E)-5-[[2-[(5-phenylpiperidin-3-yl)amino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESO=C1NC(=O)/C(=C\c2ccnc(NC3CNCC(c4ccccc4)C3)n2)S1
InChIInChI=1S/C19H19N5O2S/c25-17-16(27-19(26)24-17)9-14-6-7-21-18(22-14)23-15-8-13(10-20-11-15)12-4-2-1-3-5-12/h1-7,9,13,15,20H,8,10-11H2,(H,21,22,23)(H,24,25,26)/b16-9+
InChIKeyIRXSKKRWXNNRLS-CXUHLZMHSA-N
MW381.46 g/mol
LogP2.36
Rot. Bonds4

About (5E)-5-[[2-[(5-phenylpiperidin-3-yl)amino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione

(5E)-5-[[2-[(5-phenylpiperidin-3-yl)amino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 87310904) has the molecular formula C19H19N5O2S and a molecular weight of 381.46 g/mol. Its IUPAC name is (5E)-5-[[2-[(5-phenylpiperidin-3-yl)amino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5E)-5-[[2-[(5-phenylpiperidin-3-yl)amino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID87310904
Molecular FormulaC19H19N5O2S
Molecular Weight381.46 g/mol
Exact Mass381.13
IUPAC Name(5E)-5-[[2-[(5-phenylpiperidin-3-yl)amino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESO=C1NC(=O)/C(=C\c2ccnc(NC3CNCC(c4ccccc4)C3)n2)S1
InChIInChI=1S/C19H19N5O2S/c25-17-16(27-19(26)24-17)9-14-6-7-21-18(22-14)23-15-8-13(10-20-11-15)12-4-2-1-3-5-12/h1-7,9,13,15,20H,8,10-11H2,(H,21,22,23)(H,24,25,26)/b16-9+
InChIKeyIRXSKKRWXNNRLS-CXUHLZMHSA-N
XLogP2.36
TPSA96.01 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.46
LogP ≤ 52.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

5-[[2-[[4-(pyridin-3-ylmethylamino)cyclohexyl]amino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 123313275
(5Z)-5-[[2-[[4-[(2-methyl-1,2-dihydroquinolin-4-yl)methylamino]cyclohexyl]amino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 126728422
5-[[2-[[4-[(2-pyridin-2-ylethylamino)methyl]cyclohexyl]amino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 123563607
5-[[2-[[4-[[6-(furan-3-yl)-2-pyridinyl]methylamino]cyclohexyl]amino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 123979726
5-[[2-[[4-[[2-[2-(trifluoromethyl)phenyl]-3-pyridinyl]methylamino]cyclohexyl]amino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 123329961
N-[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]furan-2-carboxamide
CID 123929624
(5E)-5-[[2-(4-pyrimidin-2-ylpiperazin-1-yl)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 87310791
(5E)-5-[[2-(4-hydroxybutan-2-ylamino)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 87310669
(5Z)-5-[[2-(1-hydroxybutan-2-ylamino)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 87310667
5-[[2-[4-(3-aminophenyl)piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 123960903
(5E)-5-[[2-[4-[(pyrrolidin-3-ylmethylamino)methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 87310688
[1-[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]pyrrolidin-3-yl]carbamic acid
CID 123650102

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[[2-[(5-phenylpiperidin-3-yl)amino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5E)-5-[[2-[(5-phenylpiperidin-3-yl)amino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione (CID 87310904) is (5E)-5-[[2-[(5-phenylpiperidin-3-yl)amino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5E)-5-[[2-[(5-phenylpiperidin-3-yl)amino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5E)-5-[[2-[(5-phenylpiperidin-3-yl)amino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione is O=C1NC(=O)/C(=C\c2ccnc(NC3CNCC(c4ccccc4)C3)n2)S1.
What is the InChIKey of (5E)-5-[[2-[(5-phenylpiperidin-3-yl)amino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is IRXSKKRWXNNRLS-CXUHLZMHSA-N. The full InChI is InChI=1S/C19H19N5O2S/c25-17-16(27-19(26)24-17)9-14-6-7-21-18(22-14)23-15-8-13(10-20-11-15)12-4-2-1-3-5-12/h1-7,9,13,15,20H,8,10-11H2,(H,21,22,23)(H,24,25,26)/b16-9+.
What are the key properties of (5E)-5-[[2-[(5-phenylpiperidin-3-yl)amino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?
(5E)-5-[[2-[(5-phenylpiperidin-3-yl)amino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 381.46 g/mol, XLogP of 2.36, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[[2-[(5-phenylpiperidin-3-yl)amino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 87310904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).