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

C18H18N4O2S — CID 118009596

IUPAC3-[ethyl-[[3-(hydroxymethyl)-2-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl]methyl]amino]benzonitrile
SMILESCCN(Cc1cc(=O)n2c(CO)c(C)sc2n1)c1cccc(C#N)c1
InChIInChI=1S/C18H18N4O2S/c1-3-21(15-6-4-5-13(7-15)9-19)10-14-8-17(24)22-16(11-23)12(2)25-18(22)20-14/h4-8,23H,3,10-11H2,1-2H3
InChIKeyMTHPMNLIHDEGKT-UHFFFAOYSA-N
MW354.44 g/mol
LogP2.45
Rot. Bonds5

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

3-[ethyl-[[3-(hydroxymethyl)-2-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl]methyl]amino]benzonitrile (PubChem CID 118009596) has the molecular formula C18H18N4O2S and a molecular weight of 354.44 g/mol. Its IUPAC name is 3-[ethyl-[[3-(hydroxymethyl)-2-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl]methyl]amino]benzonitrile.

Molecular Properties

Compound Name3-[ethyl-[[3-(hydroxymethyl)-2-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl]methyl]amino]benzonitrile
PubChem CID118009596
Molecular FormulaC18H18N4O2S
Molecular Weight354.44 g/mol
Exact Mass354.12
IUPAC Name3-[ethyl-[[3-(hydroxymethyl)-2-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl]methyl]amino]benzonitrile
SMILESCCN(Cc1cc(=O)n2c(CO)c(C)sc2n1)c1cccc(C#N)c1
InChIInChI=1S/C18H18N4O2S/c1-3-21(15-6-4-5-13(7-15)9-19)10-14-8-17(24)22-16(11-23)12(2)25-18(22)20-14/h4-8,23H,3,10-11H2,1-2H3
InChIKeyMTHPMNLIHDEGKT-UHFFFAOYSA-N
XLogP2.45
TPSA81.63 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.44
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[ethyl-[[3-(hydroxymethyl)-2-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl]methyl]amino]benzonitrile?
The IUPAC name of 3-[ethyl-[[3-(hydroxymethyl)-2-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl]methyl]amino]benzonitrile (CID 118009596) is 3-[ethyl-[[3-(hydroxymethyl)-2-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl]methyl]amino]benzonitrile.
What is the SMILES notation for 3-[ethyl-[[3-(hydroxymethyl)-2-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl]methyl]amino]benzonitrile?
The canonical SMILES for 3-[ethyl-[[3-(hydroxymethyl)-2-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl]methyl]amino]benzonitrile is CCN(Cc1cc(=O)n2c(CO)c(C)sc2n1)c1cccc(C#N)c1.
What is the InChIKey of 3-[ethyl-[[3-(hydroxymethyl)-2-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl]methyl]amino]benzonitrile?
The InChIKey is MTHPMNLIHDEGKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O2S/c1-3-21(15-6-4-5-13(7-15)9-19)10-14-8-17(24)22-16(11-23)12(2)25-18(22)20-14/h4-8,23H,3,10-11H2,1-2H3.
What are the key properties of 3-[ethyl-[[3-(hydroxymethyl)-2-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl]methyl]amino]benzonitrile?
3-[ethyl-[[3-(hydroxymethyl)-2-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl]methyl]amino]benzonitrile has a molecular weight of 354.44 g/mol, XLogP of 2.45, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[ethyl-[[3-(hydroxymethyl)-2-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl]methyl]amino]benzonitrile is sourced from PubChem (CID 118009596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).