3-[(6-methyl-2-pyridinyl)methylamino]-4-(4-thiomorpholin-4-ylanilino)cyclobut-3-ene-1,2-dione

C21H22N4O2S — CID 162669533

IUPAC3-[(6-methyl-2-pyridinyl)methylamino]-4-(4-thiomorpholin-4-ylanilino)cyclobut-3-ene-1,2-dione
SMILESCc1cccc(CNc2c(Nc3ccc(N4CCSCC4)cc3)c(=O)c2=O)n1
InChIInChI=1S/C21H22N4O2S/c1-14-3-2-4-16(23-14)13-22-18-19(21(27)20(18)26)24-15-5-7-17(8-6-15)25-9-11-28-12-10-25/h2-8,22,24H,9-13H2,1H3
InChIKeyOWJDJTSGMNNRTJ-UHFFFAOYSA-N
MW394.50 g/mol
LogP2.89
Rot. Bonds6

About 3-[(6-methyl-2-pyridinyl)methylamino]-4-(4-thiomorpholin-4-ylanilino)cyclobut-3-ene-1,2-dione

3-[(6-methyl-2-pyridinyl)methylamino]-4-(4-thiomorpholin-4-ylanilino)cyclobut-3-ene-1,2-dione (PubChem CID 162669533) has the molecular formula C21H22N4O2S and a molecular weight of 394.50 g/mol. Its IUPAC name is 3-[(6-methyl-2-pyridinyl)methylamino]-4-(4-thiomorpholin-4-ylanilino)cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-[(6-methyl-2-pyridinyl)methylamino]-4-(4-thiomorpholin-4-ylanilino)cyclobut-3-ene-1,2-dione
PubChem CID162669533
Molecular FormulaC21H22N4O2S
Molecular Weight394.50 g/mol
Exact Mass394.15
IUPAC Name3-[(6-methyl-2-pyridinyl)methylamino]-4-(4-thiomorpholin-4-ylanilino)cyclobut-3-ene-1,2-dione
SMILESCc1cccc(CNc2c(Nc3ccc(N4CCSCC4)cc3)c(=O)c2=O)n1
InChIInChI=1S/C21H22N4O2S/c1-14-3-2-4-16(23-14)13-22-18-19(21(27)20(18)26)24-15-5-7-17(8-6-15)25-9-11-28-12-10-25/h2-8,22,24H,9-13H2,1H3
InChIKeyOWJDJTSGMNNRTJ-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-[(6-methyl-2-pyridinyl)methylamino]-4-(4-thiomorpholin-4-ylanilino)cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-[(6-methyl-2-pyridinyl)methylamino]-4-(4-thiomorpholin-4-ylanilino)cyclobut-3-ene-1,2-dione (CID 162669533) is 3-[(6-methyl-2-pyridinyl)methylamino]-4-(4-thiomorpholin-4-ylanilino)cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-[(6-methyl-2-pyridinyl)methylamino]-4-(4-thiomorpholin-4-ylanilino)cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-[(6-methyl-2-pyridinyl)methylamino]-4-(4-thiomorpholin-4-ylanilino)cyclobut-3-ene-1,2-dione is Cc1cccc(CNc2c(Nc3ccc(N4CCSCC4)cc3)c(=O)c2=O)n1.
What is the InChIKey of 3-[(6-methyl-2-pyridinyl)methylamino]-4-(4-thiomorpholin-4-ylanilino)cyclobut-3-ene-1,2-dione?
The InChIKey is OWJDJTSGMNNRTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O2S/c1-14-3-2-4-16(23-14)13-22-18-19(21(27)20(18)26)24-15-5-7-17(8-6-15)25-9-11-28-12-10-25/h2-8,22,24H,9-13H2,1H3.
What are the key properties of 3-[(6-methyl-2-pyridinyl)methylamino]-4-(4-thiomorpholin-4-ylanilino)cyclobut-3-ene-1,2-dione?
3-[(6-methyl-2-pyridinyl)methylamino]-4-(4-thiomorpholin-4-ylanilino)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-[(6-methyl-2-pyridinyl)methylamino]-4-(4-thiomorpholin-4-ylanilino)cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 162669533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).