(5Z)-5-[[3-[6-[(4-aminocyclohexyl)amino]pyrazin-2-yl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione

C20H21N5O2S — CID 57342345

IUPAC(5Z)-5-[[3-[6-[(4-aminocyclohexyl)amino]pyrazin-2-yl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESN[C@H]1CC[C@@H](Nc2cncc(-c3cccc(/C=C4\SC(=O)NC4=O)c3)n2)CC1
InChIInChI=1S/C20H21N5O2S/c21-14-4-6-15(7-5-14)23-18-11-22-10-16(24-18)13-3-1-2-12(8-13)9-17-19(26)25-20(27)28-17/h1-3,8-11,14-15H,4-7,21H2,(H,23,24)(H,25,26,27)/b17-9-/t14-,15+
InChIKeyUKPXIONZHWFMAU-LAHQVWKISA-N
MW395.49 g/mol
LogP3.15
Rot. Bonds4

About (5Z)-5-[[3-[6-[(4-aminocyclohexyl)amino]pyrazin-2-yl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione

(5Z)-5-[[3-[6-[(4-aminocyclohexyl)amino]pyrazin-2-yl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 57342345) has the molecular formula C20H21N5O2S and a molecular weight of 395.49 g/mol. Its IUPAC name is (5Z)-5-[[3-[6-[(4-aminocyclohexyl)amino]pyrazin-2-yl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5Z)-5-[[3-[6-[(4-aminocyclohexyl)amino]pyrazin-2-yl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID57342345
Molecular FormulaC20H21N5O2S
Molecular Weight395.49 g/mol
Exact Mass395.14
IUPAC Name(5Z)-5-[[3-[6-[(4-aminocyclohexyl)amino]pyrazin-2-yl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESN[C@H]1CC[C@@H](Nc2cncc(-c3cccc(/C=C4\SC(=O)NC4=O)c3)n2)CC1
InChIInChI=1S/C20H21N5O2S/c21-14-4-6-15(7-5-14)23-18-11-22-10-16(24-18)13-3-1-2-12(8-13)9-17-19(26)25-20(27)28-17/h1-3,8-11,14-15H,4-7,21H2,(H,23,24)(H,25,26,27)/b17-9-/t14-,15+
InChIKeyUKPXIONZHWFMAU-LAHQVWKISA-N
XLogP3.15
TPSA110.00 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.49
LogP ≤ 53.15
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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Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[[3-[6-[(4-aminocyclohexyl)amino]pyrazin-2-yl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5Z)-5-[[3-[6-[(4-aminocyclohexyl)amino]pyrazin-2-yl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione (CID 57342345) is (5Z)-5-[[3-[6-[(4-aminocyclohexyl)amino]pyrazin-2-yl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5Z)-5-[[3-[6-[(4-aminocyclohexyl)amino]pyrazin-2-yl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5Z)-5-[[3-[6-[(4-aminocyclohexyl)amino]pyrazin-2-yl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione is N[C@H]1CC[C@@H](Nc2cncc(-c3cccc(/C=C4\SC(=O)NC4=O)c3)n2)CC1.
What is the InChIKey of (5Z)-5-[[3-[6-[(4-aminocyclohexyl)amino]pyrazin-2-yl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is UKPXIONZHWFMAU-LAHQVWKISA-N. The full InChI is InChI=1S/C20H21N5O2S/c21-14-4-6-15(7-5-14)23-18-11-22-10-16(24-18)13-3-1-2-12(8-13)9-17-19(26)25-20(27)28-17/h1-3,8-11,14-15H,4-7,21H2,(H,23,24)(H,25,26,27)/b17-9-/t14-,15+.
What are the key properties of (5Z)-5-[[3-[6-[(4-aminocyclohexyl)amino]pyrazin-2-yl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
(5Z)-5-[[3-[6-[(4-aminocyclohexyl)amino]pyrazin-2-yl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 395.49 g/mol, XLogP of 3.15, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[[3-[6-[(4-aminocyclohexyl)amino]pyrazin-2-yl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 57342345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).