3-(pyridin-2-ylmethylamino)-4-(4-thiomorpholin-4-ylanilino)cyclobut-3-ene-1,2-dione

C20H20N4O2S — CID 162665507

IUPAC3-(pyridin-2-ylmethylamino)-4-(4-thiomorpholin-4-ylanilino)cyclobut-3-ene-1,2-dione
SMILESO=c1c(NCc2ccccn2)c(Nc2ccc(N3CCSCC3)cc2)c1=O
InChIInChI=1S/C20H20N4O2S/c25-19-17(22-13-15-3-1-2-8-21-15)18(20(19)26)23-14-4-6-16(7-5-14)24-9-11-27-12-10-24/h1-8,22-23H,9-13H2
InChIKeyIQUGUGAWXKMBBV-UHFFFAOYSA-N
MW380.47 g/mol
LogP2.59
Rot. Bonds6

About 3-(pyridin-2-ylmethylamino)-4-(4-thiomorpholin-4-ylanilino)cyclobut-3-ene-1,2-dione

3-(pyridin-2-ylmethylamino)-4-(4-thiomorpholin-4-ylanilino)cyclobut-3-ene-1,2-dione (PubChem CID 162665507) has the molecular formula C20H20N4O2S and a molecular weight of 380.47 g/mol. Its IUPAC name is 3-(pyridin-2-ylmethylamino)-4-(4-thiomorpholin-4-ylanilino)cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-(pyridin-2-ylmethylamino)-4-(4-thiomorpholin-4-ylanilino)cyclobut-3-ene-1,2-dione
PubChem CID162665507
Molecular FormulaC20H20N4O2S
Molecular Weight380.47 g/mol
Exact Mass380.13
IUPAC Name3-(pyridin-2-ylmethylamino)-4-(4-thiomorpholin-4-ylanilino)cyclobut-3-ene-1,2-dione
SMILESO=c1c(NCc2ccccn2)c(Nc2ccc(N3CCSCC3)cc2)c1=O
InChIInChI=1S/C20H20N4O2S/c25-19-17(22-13-15-3-1-2-8-21-15)18(20(19)26)23-14-4-6-16(7-5-14)24-9-11-27-12-10-24/h1-8,22-23H,9-13H2
InChIKeyIQUGUGAWXKMBBV-UHFFFAOYSA-N
XLogP2.59
TPSA74.33 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.47
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

2,5-Bis[6-[ethyl(pyridin-2-ylmethyl)amino]hexylamino]cyclohexa-2,5-diene-1,4-dione
CID 23626288
3-[4-(3-Oxomorpholin-4-yl)anilino]-4-(pyridin-2-ylmethylamino)cyclobut-3-ene-1,2-dione
CID 162643070
3-(3-Methyl-4-thiomorpholin-4-ylanilino)-4-(pyridin-2-ylmethylamino)cyclobut-3-ene-1,2-dione
CID 162643362
3-(4-Piperidin-1-ylanilino)-4-(pyridin-2-ylmethylamino)cyclobut-3-ene-1,2-dione
CID 162664665
3-[4-(Dimethylamino)anilino]-4-(pyridin-2-ylmethylamino)cyclobut-3-ene-1,2-dione
CID 162665632
3-[4-(1-Oxo-1,4-thiazinan-4-yl)anilino]-4-(pyridin-2-ylmethylamino)cyclobut-3-ene-1,2-dione
CID 162667384
3-[(5-Methyl-2-pyridinyl)methylamino]-4-(4-thiomorpholin-4-ylanilino)cyclobut-3-ene-1,2-dione
CID 162667578
3-(Pyridin-2-ylmethylamino)-4-[4-thiomorpholin-4-yl-3-(trifluoromethyl)anilino]cyclobut-3-ene-1,2-dione
CID 162667876
3-[(6-Methyl-2-pyridinyl)methylamino]-4-(4-thiomorpholin-4-ylanilino)cyclobut-3-ene-1,2-dione
CID 162669533
3-[4-(1,4-Oxazepan-4-yl)anilino]-4-(pyridin-2-ylmethylamino)cyclobut-3-ene-1,2-dione
CID 162671104
3-(Pyridin-2-ylmethylamino)-4-(3-thiomorpholin-4-ylanilino)cyclobut-3-ene-1,2-dione
CID 162673118
5-[[3,4-Dioxo-2-(pyridin-2-ylmethylamino)cyclobuten-1-yl]amino]-2-thiomorpholin-4-ylbenzonitrile
CID 162676990

Frequently Asked Questions

What is the IUPAC name of 3-(pyridin-2-ylmethylamino)-4-(4-thiomorpholin-4-ylanilino)cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-(pyridin-2-ylmethylamino)-4-(4-thiomorpholin-4-ylanilino)cyclobut-3-ene-1,2-dione (CID 162665507) is 3-(pyridin-2-ylmethylamino)-4-(4-thiomorpholin-4-ylanilino)cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-(pyridin-2-ylmethylamino)-4-(4-thiomorpholin-4-ylanilino)cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-(pyridin-2-ylmethylamino)-4-(4-thiomorpholin-4-ylanilino)cyclobut-3-ene-1,2-dione is O=c1c(NCc2ccccn2)c(Nc2ccc(N3CCSCC3)cc2)c1=O.
What is the InChIKey of 3-(pyridin-2-ylmethylamino)-4-(4-thiomorpholin-4-ylanilino)cyclobut-3-ene-1,2-dione?
The InChIKey is IQUGUGAWXKMBBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O2S/c25-19-17(22-13-15-3-1-2-8-21-15)18(20(19)26)23-14-4-6-16(7-5-14)24-9-11-27-12-10-24/h1-8,22-23H,9-13H2.
What are the key properties of 3-(pyridin-2-ylmethylamino)-4-(4-thiomorpholin-4-ylanilino)cyclobut-3-ene-1,2-dione?
3-(pyridin-2-ylmethylamino)-4-(4-thiomorpholin-4-ylanilino)cyclobut-3-ene-1,2-dione has a molecular weight of 380.47 g/mol, XLogP of 2.59, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(pyridin-2-ylmethylamino)-4-(4-thiomorpholin-4-ylanilino)cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 162665507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).