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

C20H20ClN5O2S — CID 75304016

IUPAC5-[[4-chloro-3-[6-(4-methyl-1,4-diazepan-1-yl)pyrazin-2-yl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESCN1CCCN(c2cncc(-c3cc(C=C4SC(=O)NC4=O)ccc3Cl)n2)CC1
InChIInChI=1S/C20H20ClN5O2S/c1-25-5-2-6-26(8-7-25)18-12-22-11-16(23-18)14-9-13(3-4-15(14)21)10-17-19(27)24-20(28)29-17/h3-4,9-12H,2,5-8H2,1H3,(H,24,27,28)
InChIKeySFNIRTVRUQQUFY-UHFFFAOYSA-N
MW429.93 g/mol
LogP3.26
Rot. Bonds3

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

5-[[4-chloro-3-[6-(4-methyl-1,4-diazepan-1-yl)pyrazin-2-yl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 75304016) has the molecular formula C20H20ClN5O2S and a molecular weight of 429.93 g/mol. Its IUPAC name is 5-[[4-chloro-3-[6-(4-methyl-1,4-diazepan-1-yl)pyrazin-2-yl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name5-[[4-chloro-3-[6-(4-methyl-1,4-diazepan-1-yl)pyrazin-2-yl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID75304016
Molecular FormulaC20H20ClN5O2S
Molecular Weight429.93 g/mol
Exact Mass429.10
IUPAC Name5-[[4-chloro-3-[6-(4-methyl-1,4-diazepan-1-yl)pyrazin-2-yl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESCN1CCCN(c2cncc(-c3cc(C=C4SC(=O)NC4=O)ccc3Cl)n2)CC1
InChIInChI=1S/C20H20ClN5O2S/c1-25-5-2-6-26(8-7-25)18-12-22-11-16(23-18)14-9-13(3-4-15(14)21)10-17-19(27)24-20(28)29-17/h3-4,9-12H,2,5-8H2,1H3,(H,24,27,28)
InChIKeySFNIRTVRUQQUFY-UHFFFAOYSA-N
XLogP3.26
TPSA78.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.93
LogP ≤ 53.26
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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Related Compounds

(5E)-5-[[4-fluoro-3-[6-(4-methyl-1,4-diazepan-1-yl)pyrazin-2-yl]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 87515658
(5E)-5-[[4-fluoro-3-[6-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]pyrazin-2-yl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 59635596
(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
(5Z)-5-[[6-(4-methylpiperazin-1-yl)-2-(4-pyridin-3-ylpiperazin-1-yl)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 118339263
(5Z)-5-[[4-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]quinazolin-6-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 90467243
5-[[3-chloro-2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 75081228
2-[3-[6-(4-methyl-1,4-diazepan-1-yl)pyrazin-2-yl]phenyl]acetaldehyde
CID 87515967
5-[[2-methyl-5-[6-(4-methyl-1,4-diazepan-1-yl)pyrazin-2-yl]phenyl]methylidene]-1,3-thiazolidine
CID 91185484
(5Z)-5-[[6-(4-methylpiperazin-1-yl)-2-(4-pyrimidin-2-ylpiperazin-1-yl)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 118339492
5-[[4-(4-methylpiperazin-1-yl)quinazolin-6-yl]methylidene]-1,3-thiazolidine-2,4-dione;5-[[4-(4-pyrimidin-2-ylpiperazin-1-yl)quinazolin-6-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 161181285
5-[[3-[4-(4-methyl-1,4-diazepan-1-yl)phenyl]benzimidazol-5-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 78107858
(5E)-5-[[7-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]furo[3,2-c]pyridin-2-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 118090634

Frequently Asked Questions

What is the IUPAC name of 5-[[4-chloro-3-[6-(4-methyl-1,4-diazepan-1-yl)pyrazin-2-yl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of 5-[[4-chloro-3-[6-(4-methyl-1,4-diazepan-1-yl)pyrazin-2-yl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione (CID 75304016) is 5-[[4-chloro-3-[6-(4-methyl-1,4-diazepan-1-yl)pyrazin-2-yl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for 5-[[4-chloro-3-[6-(4-methyl-1,4-diazepan-1-yl)pyrazin-2-yl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 5-[[4-chloro-3-[6-(4-methyl-1,4-diazepan-1-yl)pyrazin-2-yl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione is CN1CCCN(c2cncc(-c3cc(C=C4SC(=O)NC4=O)ccc3Cl)n2)CC1.
What is the InChIKey of 5-[[4-chloro-3-[6-(4-methyl-1,4-diazepan-1-yl)pyrazin-2-yl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is SFNIRTVRUQQUFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN5O2S/c1-25-5-2-6-26(8-7-25)18-12-22-11-16(23-18)14-9-13(3-4-15(14)21)10-17-19(27)24-20(28)29-17/h3-4,9-12H,2,5-8H2,1H3,(H,24,27,28).
What are the key properties of 5-[[4-chloro-3-[6-(4-methyl-1,4-diazepan-1-yl)pyrazin-2-yl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
5-[[4-chloro-3-[6-(4-methyl-1,4-diazepan-1-yl)pyrazin-2-yl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 429.93 g/mol, XLogP of 3.26, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-chloro-3-[6-(4-methyl-1,4-diazepan-1-yl)pyrazin-2-yl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 75304016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).