5-[[3,4-dioxo-2-(pyridin-2-ylmethylamino)cyclobuten-1-yl]amino]-2-thiomorpholin-4-ylbenzonitrile

C21H19N5O2S — CID 162676990

IUPAC5-[[3,4-dioxo-2-(pyridin-2-ylmethylamino)cyclobuten-1-yl]amino]-2-thiomorpholin-4-ylbenzonitrile
SMILESN#Cc1cc(Nc2c(NCc3ccccn3)c(=O)c2=O)ccc1N1CCSCC1
InChIInChI=1S/C21H19N5O2S/c22-12-14-11-15(4-5-17(14)26-7-9-29-10-8-26)25-19-18(20(27)21(19)28)24-13-16-3-1-2-6-23-16/h1-6,11,24-25H,7-10,13H2
InChIKeyHQVNGTIPQMCIPL-UHFFFAOYSA-N
MW405.48 g/mol
LogP2.46
Rot. Bonds6

About 5-[[3,4-dioxo-2-(pyridin-2-ylmethylamino)cyclobuten-1-yl]amino]-2-thiomorpholin-4-ylbenzonitrile

5-[[3,4-dioxo-2-(pyridin-2-ylmethylamino)cyclobuten-1-yl]amino]-2-thiomorpholin-4-ylbenzonitrile (PubChem CID 162676990) has the molecular formula C21H19N5O2S and a molecular weight of 405.48 g/mol. Its IUPAC name is 5-[[3,4-dioxo-2-(pyridin-2-ylmethylamino)cyclobuten-1-yl]amino]-2-thiomorpholin-4-ylbenzonitrile.

Molecular Properties

Compound Name5-[[3,4-dioxo-2-(pyridin-2-ylmethylamino)cyclobuten-1-yl]amino]-2-thiomorpholin-4-ylbenzonitrile
PubChem CID162676990
Molecular FormulaC21H19N5O2S
Molecular Weight405.48 g/mol
Exact Mass405.13
IUPAC Name5-[[3,4-dioxo-2-(pyridin-2-ylmethylamino)cyclobuten-1-yl]amino]-2-thiomorpholin-4-ylbenzonitrile
SMILESN#Cc1cc(Nc2c(NCc3ccccn3)c(=O)c2=O)ccc1N1CCSCC1
InChIInChI=1S/C21H19N5O2S/c22-12-14-11-15(4-5-17(14)26-7-9-29-10-8-26)25-19-18(20(27)21(19)28)24-13-16-3-1-2-6-23-16/h1-6,11,24-25H,7-10,13H2
InChIKeyHQVNGTIPQMCIPL-UHFFFAOYSA-N
XLogP2.46
TPSA98.12 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.48
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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 5-[[3,4-dioxo-2-(pyridin-2-ylmethylamino)cyclobuten-1-yl]amino]-2-thiomorpholin-4-ylbenzonitrile?
The IUPAC name of 5-[[3,4-dioxo-2-(pyridin-2-ylmethylamino)cyclobuten-1-yl]amino]-2-thiomorpholin-4-ylbenzonitrile (CID 162676990) is 5-[[3,4-dioxo-2-(pyridin-2-ylmethylamino)cyclobuten-1-yl]amino]-2-thiomorpholin-4-ylbenzonitrile.
What is the SMILES notation for 5-[[3,4-dioxo-2-(pyridin-2-ylmethylamino)cyclobuten-1-yl]amino]-2-thiomorpholin-4-ylbenzonitrile?
The canonical SMILES for 5-[[3,4-dioxo-2-(pyridin-2-ylmethylamino)cyclobuten-1-yl]amino]-2-thiomorpholin-4-ylbenzonitrile is N#Cc1cc(Nc2c(NCc3ccccn3)c(=O)c2=O)ccc1N1CCSCC1.
What is the InChIKey of 5-[[3,4-dioxo-2-(pyridin-2-ylmethylamino)cyclobuten-1-yl]amino]-2-thiomorpholin-4-ylbenzonitrile?
The InChIKey is HQVNGTIPQMCIPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5O2S/c22-12-14-11-15(4-5-17(14)26-7-9-29-10-8-26)25-19-18(20(27)21(19)28)24-13-16-3-1-2-6-23-16/h1-6,11,24-25H,7-10,13H2.
What are the key properties of 5-[[3,4-dioxo-2-(pyridin-2-ylmethylamino)cyclobuten-1-yl]amino]-2-thiomorpholin-4-ylbenzonitrile?
5-[[3,4-dioxo-2-(pyridin-2-ylmethylamino)cyclobuten-1-yl]amino]-2-thiomorpholin-4-ylbenzonitrile has a molecular weight of 405.48 g/mol, XLogP of 2.46, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3,4-dioxo-2-(pyridin-2-ylmethylamino)cyclobuten-1-yl]amino]-2-thiomorpholin-4-ylbenzonitrile is sourced from PubChem (CID 162676990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).