3-[4-(1-oxo-1,4-thiazinan-4-yl)anilino]-4-(pyridin-2-ylmethylamino)cyclobut-3-ene-1,2-dione

C20H20N4O3S — CID 162667384

IUPAC3-[4-(1-oxo-1,4-thiazinan-4-yl)anilino]-4-(pyridin-2-ylmethylamino)cyclobut-3-ene-1,2-dione
SMILESO=c1c(NCc2ccccn2)c(Nc2ccc(N3CCS(=O)CC3)cc2)c1=O
InChIInChI=1S/C20H20N4O3S/c25-19-17(22-13-15-3-1-2-8-21-15)18(20(19)26)23-14-4-6-16(7-5-14)24-9-11-28(27)12-10-24/h1-8,22-23H,9-13H2
InChIKeyBJZIJPCDZVYNOY-UHFFFAOYSA-N
MW396.47 g/mol
LogP1.60
Rot. Bonds6

About 3-[4-(1-oxo-1,4-thiazinan-4-yl)anilino]-4-(pyridin-2-ylmethylamino)cyclobut-3-ene-1,2-dione

3-[4-(1-oxo-1,4-thiazinan-4-yl)anilino]-4-(pyridin-2-ylmethylamino)cyclobut-3-ene-1,2-dione (PubChem CID 162667384) has the molecular formula C20H20N4O3S and a molecular weight of 396.47 g/mol. Its IUPAC name is 3-[4-(1-oxo-1,4-thiazinan-4-yl)anilino]-4-(pyridin-2-ylmethylamino)cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-[4-(1-oxo-1,4-thiazinan-4-yl)anilino]-4-(pyridin-2-ylmethylamino)cyclobut-3-ene-1,2-dione
PubChem CID162667384
Molecular FormulaC20H20N4O3S
Molecular Weight396.47 g/mol
Exact Mass396.13
IUPAC Name3-[4-(1-oxo-1,4-thiazinan-4-yl)anilino]-4-(pyridin-2-ylmethylamino)cyclobut-3-ene-1,2-dione
SMILESO=c1c(NCc2ccccn2)c(Nc2ccc(N3CCS(=O)CC3)cc2)c1=O
InChIInChI=1S/C20H20N4O3S/c25-19-17(22-13-15-3-1-2-8-21-15)18(20(19)26)23-14-4-6-16(7-5-14)24-9-11-28(27)12-10-24/h1-8,22-23H,9-13H2
InChIKeyBJZIJPCDZVYNOY-UHFFFAOYSA-N
XLogP1.60
TPSA91.40 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.47
LogP ≤ 51.60
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-[4-(1-oxo-1,4-thiazinan-4-yl)anilino]-4-(pyridin-2-ylmethylamino)cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-[4-(1-oxo-1,4-thiazinan-4-yl)anilino]-4-(pyridin-2-ylmethylamino)cyclobut-3-ene-1,2-dione (CID 162667384) is 3-[4-(1-oxo-1,4-thiazinan-4-yl)anilino]-4-(pyridin-2-ylmethylamino)cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-[4-(1-oxo-1,4-thiazinan-4-yl)anilino]-4-(pyridin-2-ylmethylamino)cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-[4-(1-oxo-1,4-thiazinan-4-yl)anilino]-4-(pyridin-2-ylmethylamino)cyclobut-3-ene-1,2-dione is O=c1c(NCc2ccccn2)c(Nc2ccc(N3CCS(=O)CC3)cc2)c1=O.
What is the InChIKey of 3-[4-(1-oxo-1,4-thiazinan-4-yl)anilino]-4-(pyridin-2-ylmethylamino)cyclobut-3-ene-1,2-dione?
The InChIKey is BJZIJPCDZVYNOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O3S/c25-19-17(22-13-15-3-1-2-8-21-15)18(20(19)26)23-14-4-6-16(7-5-14)24-9-11-28(27)12-10-24/h1-8,22-23H,9-13H2.
What are the key properties of 3-[4-(1-oxo-1,4-thiazinan-4-yl)anilino]-4-(pyridin-2-ylmethylamino)cyclobut-3-ene-1,2-dione?
3-[4-(1-oxo-1,4-thiazinan-4-yl)anilino]-4-(pyridin-2-ylmethylamino)cyclobut-3-ene-1,2-dione has a molecular weight of 396.47 g/mol, XLogP of 1.60, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(1-oxo-1,4-thiazinan-4-yl)anilino]-4-(pyridin-2-ylmethylamino)cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 162667384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).