(5Z)-5-[1-[3-[6-(4-methyl-1,4-diazepan-1-yl)pyrazin-2-yl]phenyl]ethylidene]-1,3-thiazolidine-2,4-dione

C21H23N5O2S — CID 59635610

IUPAC(5Z)-5-[1-[3-[6-(4-methyl-1,4-diazepan-1-yl)pyrazin-2-yl]phenyl]ethylidene]-1,3-thiazolidine-2,4-dione
SMILESC/C(=C1/SC(=O)NC1=O)c1cccc(-c2cncc(N3CCCN(C)CC3)n2)c1
InChIInChI=1S/C21H23N5O2S/c1-14(19-20(27)24-21(28)29-19)15-5-3-6-16(11-15)17-12-22-13-18(23-17)26-8-4-7-25(2)9-10-26/h3,5-6,11-13H,4,7-10H2,1-2H3,(H,24,27,28)/b19-14-
InChIKeyDRTLZEBETPXLDA-RGEXLXHISA-N
MW409.52 g/mol
LogP3.00
Rot. Bonds3

About (5Z)-5-[1-[3-[6-(4-methyl-1,4-diazepan-1-yl)pyrazin-2-yl]phenyl]ethylidene]-1,3-thiazolidine-2,4-dione

(5Z)-5-[1-[3-[6-(4-methyl-1,4-diazepan-1-yl)pyrazin-2-yl]phenyl]ethylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 59635610) has the molecular formula C21H23N5O2S and a molecular weight of 409.52 g/mol. Its IUPAC name is (5Z)-5-[1-[3-[6-(4-methyl-1,4-diazepan-1-yl)pyrazin-2-yl]phenyl]ethylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5Z)-5-[1-[3-[6-(4-methyl-1,4-diazepan-1-yl)pyrazin-2-yl]phenyl]ethylidene]-1,3-thiazolidine-2,4-dione
PubChem CID59635610
Molecular FormulaC21H23N5O2S
Molecular Weight409.52 g/mol
Exact Mass409.16
IUPAC Name(5Z)-5-[1-[3-[6-(4-methyl-1,4-diazepan-1-yl)pyrazin-2-yl]phenyl]ethylidene]-1,3-thiazolidine-2,4-dione
SMILESC/C(=C1/SC(=O)NC1=O)c1cccc(-c2cncc(N3CCCN(C)CC3)n2)c1
InChIInChI=1S/C21H23N5O2S/c1-14(19-20(27)24-21(28)29-19)15-5-3-6-16(11-15)17-12-22-13-18(23-17)26-8-4-7-25(2)9-10-26/h3,5-6,11-13H,4,7-10H2,1-2H3,(H,24,27,28)/b19-14-
InChIKeyDRTLZEBETPXLDA-RGEXLXHISA-N
XLogP3.00
TPSA78.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.52
LogP ≤ 53.00
H-Bond Donors ≤ 51
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-[1-[3-[6-(4-methyl-1,4-diazepan-1-yl)pyrazin-2-yl]phenyl]ethylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5Z)-5-[1-[3-[6-(4-methyl-1,4-diazepan-1-yl)pyrazin-2-yl]phenyl]ethylidene]-1,3-thiazolidine-2,4-dione (CID 59635610) is (5Z)-5-[1-[3-[6-(4-methyl-1,4-diazepan-1-yl)pyrazin-2-yl]phenyl]ethylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5Z)-5-[1-[3-[6-(4-methyl-1,4-diazepan-1-yl)pyrazin-2-yl]phenyl]ethylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5Z)-5-[1-[3-[6-(4-methyl-1,4-diazepan-1-yl)pyrazin-2-yl]phenyl]ethylidene]-1,3-thiazolidine-2,4-dione is C/C(=C1/SC(=O)NC1=O)c1cccc(-c2cncc(N3CCCN(C)CC3)n2)c1.
What is the InChIKey of (5Z)-5-[1-[3-[6-(4-methyl-1,4-diazepan-1-yl)pyrazin-2-yl]phenyl]ethylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is DRTLZEBETPXLDA-RGEXLXHISA-N. The full InChI is InChI=1S/C21H23N5O2S/c1-14(19-20(27)24-21(28)29-19)15-5-3-6-16(11-15)17-12-22-13-18(23-17)26-8-4-7-25(2)9-10-26/h3,5-6,11-13H,4,7-10H2,1-2H3,(H,24,27,28)/b19-14-.
What are the key properties of (5Z)-5-[1-[3-[6-(4-methyl-1,4-diazepan-1-yl)pyrazin-2-yl]phenyl]ethylidene]-1,3-thiazolidine-2,4-dione?
(5Z)-5-[1-[3-[6-(4-methyl-1,4-diazepan-1-yl)pyrazin-2-yl]phenyl]ethylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 409.52 g/mol, XLogP of 3.00, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[1-[3-[6-(4-methyl-1,4-diazepan-1-yl)pyrazin-2-yl]phenyl]ethylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 59635610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).