3-(pyridin-4-ylamino)-4-[2-(1,3-thiazol-2-yl)ethylamino]cyclobut-3-ene-1,2-dione

C14H12N4O2S — CID 87660164

IUPAC3-(pyridin-4-ylamino)-4-[2-(1,3-thiazol-2-yl)ethylamino]cyclobut-3-ene-1,2-dione
SMILESO=c1c(NCCc2nccs2)c(Nc2ccncc2)c1=O
InChIInChI=1S/C14H12N4O2S/c19-13-11(17-6-3-10-16-7-8-21-10)12(14(13)20)18-9-1-4-15-5-2-9/h1-2,4-5,7-8,17H,3,6H2,(H,15,18)
InChIKeyXNLLHQJTJSDOBS-UHFFFAOYSA-N
MW300.34 g/mol
LogP1.53
Rot. Bonds6

About 3-(pyridin-4-ylamino)-4-[2-(1,3-thiazol-2-yl)ethylamino]cyclobut-3-ene-1,2-dione

3-(pyridin-4-ylamino)-4-[2-(1,3-thiazol-2-yl)ethylamino]cyclobut-3-ene-1,2-dione (PubChem CID 87660164) has the molecular formula C14H12N4O2S and a molecular weight of 300.34 g/mol. Its IUPAC name is 3-(pyridin-4-ylamino)-4-[2-(1,3-thiazol-2-yl)ethylamino]cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-(pyridin-4-ylamino)-4-[2-(1,3-thiazol-2-yl)ethylamino]cyclobut-3-ene-1,2-dione
PubChem CID87660164
Molecular FormulaC14H12N4O2S
Molecular Weight300.34 g/mol
Exact Mass300.07
IUPAC Name3-(pyridin-4-ylamino)-4-[2-(1,3-thiazol-2-yl)ethylamino]cyclobut-3-ene-1,2-dione
SMILESO=c1c(NCCc2nccs2)c(Nc2ccncc2)c1=O
InChIInChI=1S/C14H12N4O2S/c19-13-11(17-6-3-10-16-7-8-21-10)12(14(13)20)18-9-1-4-15-5-2-9/h1-2,4-5,7-8,17H,3,6H2,(H,15,18)
InChIKeyXNLLHQJTJSDOBS-UHFFFAOYSA-N
XLogP1.53
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.34
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-(pyridin-4-ylamino)-4-[2-(1,3-thiazol-2-yl)ethylamino]cyclobut-3-ene-1,2-dione with MolForge

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Related Compounds

3-(pyridin-4-ylamino)-4-(2-pyridin-4-ylethylamino)cyclobut-3-ene-1,2-dione
CID 87660171
3-[2-(4-iodophenyl)ethylamino]-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione
CID 87659932
3-[2-(2-hydroxyphenyl)ethylamino]-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione
CID 87660002
N-(1,3-thiazol-2-ylmethyl)pyridin-4-amine
CID 61285050
N-[3-[2-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]ethyl]phenyl]acetamide
CID 87660609
3-anilino-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione
CID 139778461
4-[2-(1,3-thiazol-2-yl)ethylamino]pyridine-2-carbonitrile
CID 63242090
8-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]-N-methyloctanamide
CID 134458970
3-ethoxy-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione
CID 10680319
3,5-dichloro-N-[2-(1,3-thiazol-2-yl)ethyl]aniline
CID 94282162
5-bromo-4-N-[2-(1,3-thiazol-2-yl)ethyl]pyridine-3,4-diamine
CID 103518122
3,4-difluoro-2-N-[2-(1,3-thiazol-2-yl)ethyl]benzene-1,2-diamine
CID 63242145

Frequently Asked Questions

What is the IUPAC name of 3-(pyridin-4-ylamino)-4-[2-(1,3-thiazol-2-yl)ethylamino]cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-(pyridin-4-ylamino)-4-[2-(1,3-thiazol-2-yl)ethylamino]cyclobut-3-ene-1,2-dione (CID 87660164) is 3-(pyridin-4-ylamino)-4-[2-(1,3-thiazol-2-yl)ethylamino]cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-(pyridin-4-ylamino)-4-[2-(1,3-thiazol-2-yl)ethylamino]cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-(pyridin-4-ylamino)-4-[2-(1,3-thiazol-2-yl)ethylamino]cyclobut-3-ene-1,2-dione is O=c1c(NCCc2nccs2)c(Nc2ccncc2)c1=O.
What is the InChIKey of 3-(pyridin-4-ylamino)-4-[2-(1,3-thiazol-2-yl)ethylamino]cyclobut-3-ene-1,2-dione?
The InChIKey is XNLLHQJTJSDOBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N4O2S/c19-13-11(17-6-3-10-16-7-8-21-10)12(14(13)20)18-9-1-4-15-5-2-9/h1-2,4-5,7-8,17H,3,6H2,(H,15,18).
What are the key properties of 3-(pyridin-4-ylamino)-4-[2-(1,3-thiazol-2-yl)ethylamino]cyclobut-3-ene-1,2-dione?
3-(pyridin-4-ylamino)-4-[2-(1,3-thiazol-2-yl)ethylamino]cyclobut-3-ene-1,2-dione has a molecular weight of 300.34 g/mol, XLogP of 1.53, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(pyridin-4-ylamino)-4-[2-(1,3-thiazol-2-yl)ethylamino]cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 87660164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).