4-[[2-oxo-2-[4-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]piperazin-1-yl]ethyl]amino]benzonitrile

C20H20N6O2S — CID 60563250

IUPAC4-[[2-oxo-2-[4-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]piperazin-1-yl]ethyl]amino]benzonitrile
SMILESN#Cc1ccc(NCC(=O)N2CCN(Cc3cc(=O)n4ccsc4n3)CC2)cc1
InChIInChI=1S/C20H20N6O2S/c21-12-15-1-3-16(4-2-15)22-13-19(28)25-7-5-24(6-8-25)14-17-11-18(27)26-9-10-29-20(26)23-17/h1-4,9-11,22H,5-8,13-14H2
InChIKeyZVCXUQKJPFHVID-UHFFFAOYSA-N
MW408.49 g/mol
LogP1.38
Rot. Bonds5

About 4-[[2-oxo-2-[4-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]piperazin-1-yl]ethyl]amino]benzonitrile

4-[[2-oxo-2-[4-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]piperazin-1-yl]ethyl]amino]benzonitrile (PubChem CID 60563250) has the molecular formula C20H20N6O2S and a molecular weight of 408.49 g/mol. Its IUPAC name is 4-[[2-oxo-2-[4-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]piperazin-1-yl]ethyl]amino]benzonitrile.

Molecular Properties

Compound Name4-[[2-oxo-2-[4-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]piperazin-1-yl]ethyl]amino]benzonitrile
PubChem CID60563250
Molecular FormulaC20H20N6O2S
Molecular Weight408.49 g/mol
Exact Mass408.14
IUPAC Name4-[[2-oxo-2-[4-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]piperazin-1-yl]ethyl]amino]benzonitrile
SMILESN#Cc1ccc(NCC(=O)N2CCN(Cc3cc(=O)n4ccsc4n3)CC2)cc1
InChIInChI=1S/C20H20N6O2S/c21-12-15-1-3-16(4-2-15)22-13-19(28)25-7-5-24(6-8-25)14-17-11-18(27)26-9-10-29-20(26)23-17/h1-4,9-11,22H,5-8,13-14H2
InChIKeyZVCXUQKJPFHVID-UHFFFAOYSA-N
XLogP1.38
TPSA93.74 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.49
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-oxo-2-[4-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]piperazin-1-yl]ethyl]amino]benzonitrile?
The IUPAC name of 4-[[2-oxo-2-[4-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]piperazin-1-yl]ethyl]amino]benzonitrile (CID 60563250) is 4-[[2-oxo-2-[4-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]piperazin-1-yl]ethyl]amino]benzonitrile.
What is the SMILES notation for 4-[[2-oxo-2-[4-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]piperazin-1-yl]ethyl]amino]benzonitrile?
The canonical SMILES for 4-[[2-oxo-2-[4-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]piperazin-1-yl]ethyl]amino]benzonitrile is N#Cc1ccc(NCC(=O)N2CCN(Cc3cc(=O)n4ccsc4n3)CC2)cc1.
What is the InChIKey of 4-[[2-oxo-2-[4-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]piperazin-1-yl]ethyl]amino]benzonitrile?
The InChIKey is ZVCXUQKJPFHVID-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N6O2S/c21-12-15-1-3-16(4-2-15)22-13-19(28)25-7-5-24(6-8-25)14-17-11-18(27)26-9-10-29-20(26)23-17/h1-4,9-11,22H,5-8,13-14H2.
What are the key properties of 4-[[2-oxo-2-[4-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]piperazin-1-yl]ethyl]amino]benzonitrile?
4-[[2-oxo-2-[4-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]piperazin-1-yl]ethyl]amino]benzonitrile has a molecular weight of 408.49 g/mol, XLogP of 1.38, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-oxo-2-[4-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]piperazin-1-yl]ethyl]amino]benzonitrile is sourced from PubChem (CID 60563250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).