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

C21H22N4O2S — CID 162643362

IUPAC3-(3-methyl-4-thiomorpholin-4-ylanilino)-4-(pyridin-2-ylmethylamino)cyclobut-3-ene-1,2-dione
SMILESCc1cc(Nc2c(NCc3ccccn3)c(=O)c2=O)ccc1N1CCSCC1
InChIInChI=1S/C21H22N4O2S/c1-14-12-15(5-6-17(14)25-8-10-28-11-9-25)24-19-18(20(26)21(19)27)23-13-16-4-2-3-7-22-16/h2-7,12,23-24H,8-11,13H2,1H3
InChIKeyZQXRKOYFQYIAJF-UHFFFAOYSA-N
MW394.50 g/mol
LogP2.89
Rot. Bonds6

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

3-(3-methyl-4-thiomorpholin-4-ylanilino)-4-(pyridin-2-ylmethylamino)cyclobut-3-ene-1,2-dione (PubChem CID 162643362) has the molecular formula C21H22N4O2S and a molecular weight of 394.50 g/mol. Its IUPAC name is 3-(3-methyl-4-thiomorpholin-4-ylanilino)-4-(pyridin-2-ylmethylamino)cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-(3-methyl-4-thiomorpholin-4-ylanilino)-4-(pyridin-2-ylmethylamino)cyclobut-3-ene-1,2-dione
PubChem CID162643362
Molecular FormulaC21H22N4O2S
Molecular Weight394.50 g/mol
Exact Mass394.15
IUPAC Name3-(3-methyl-4-thiomorpholin-4-ylanilino)-4-(pyridin-2-ylmethylamino)cyclobut-3-ene-1,2-dione
SMILESCc1cc(Nc2c(NCc3ccccn3)c(=O)c2=O)ccc1N1CCSCC1
InChIInChI=1S/C21H22N4O2S/c1-14-12-15(5-6-17(14)25-8-10-28-11-9-25)24-19-18(20(26)21(19)27)23-13-16-4-2-3-7-22-16/h2-7,12,23-24H,8-11,13H2,1H3
InChIKeyZQXRKOYFQYIAJF-UHFFFAOYSA-N
XLogP2.89
TPSA74.33 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.50
LogP ≤ 52.89
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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Frequently Asked Questions

What is the IUPAC name of 3-(3-methyl-4-thiomorpholin-4-ylanilino)-4-(pyridin-2-ylmethylamino)cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-(3-methyl-4-thiomorpholin-4-ylanilino)-4-(pyridin-2-ylmethylamino)cyclobut-3-ene-1,2-dione (CID 162643362) is 3-(3-methyl-4-thiomorpholin-4-ylanilino)-4-(pyridin-2-ylmethylamino)cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-(3-methyl-4-thiomorpholin-4-ylanilino)-4-(pyridin-2-ylmethylamino)cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-(3-methyl-4-thiomorpholin-4-ylanilino)-4-(pyridin-2-ylmethylamino)cyclobut-3-ene-1,2-dione is Cc1cc(Nc2c(NCc3ccccn3)c(=O)c2=O)ccc1N1CCSCC1.
What is the InChIKey of 3-(3-methyl-4-thiomorpholin-4-ylanilino)-4-(pyridin-2-ylmethylamino)cyclobut-3-ene-1,2-dione?
The InChIKey is ZQXRKOYFQYIAJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O2S/c1-14-12-15(5-6-17(14)25-8-10-28-11-9-25)24-19-18(20(26)21(19)27)23-13-16-4-2-3-7-22-16/h2-7,12,23-24H,8-11,13H2,1H3.
What are the key properties of 3-(3-methyl-4-thiomorpholin-4-ylanilino)-4-(pyridin-2-ylmethylamino)cyclobut-3-ene-1,2-dione?
3-(3-methyl-4-thiomorpholin-4-ylanilino)-4-(pyridin-2-ylmethylamino)cyclobut-3-ene-1,2-dione has a molecular weight of 394.50 g/mol, XLogP of 2.89, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methyl-4-thiomorpholin-4-ylanilino)-4-(pyridin-2-ylmethylamino)cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 162643362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).