7-[(N-ethyl-3-methylanilino)methyl]-2-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-3-carbonitrile

C18H18N4OS — CID 144826100

IUPAC7-[(N-ethyl-3-methylanilino)methyl]-2-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-3-carbonitrile
SMILESCCN(Cc1cc(=O)n2c(C#N)c(C)sc2n1)c1cccc(C)c1
InChIInChI=1S/C18H18N4OS/c1-4-21(15-7-5-6-12(2)8-15)11-14-9-17(23)22-16(10-19)13(3)24-18(22)20-14/h5-9H,4,11H2,1-3H3
InChIKeySKADTFPDJYHZBK-UHFFFAOYSA-N
MW338.44 g/mol
LogP3.27
Rot. Bonds4

About 7-[(N-ethyl-3-methylanilino)methyl]-2-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-3-carbonitrile

7-[(N-ethyl-3-methylanilino)methyl]-2-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-3-carbonitrile (PubChem CID 144826100) has the molecular formula C18H18N4OS and a molecular weight of 338.44 g/mol. Its IUPAC name is 7-[(N-ethyl-3-methylanilino)methyl]-2-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-3-carbonitrile.

Molecular Properties

Compound Name7-[(N-ethyl-3-methylanilino)methyl]-2-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-3-carbonitrile
PubChem CID144826100
Molecular FormulaC18H18N4OS
Molecular Weight338.44 g/mol
Exact Mass338.12
IUPAC Name7-[(N-ethyl-3-methylanilino)methyl]-2-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-3-carbonitrile
SMILESCCN(Cc1cc(=O)n2c(C#N)c(C)sc2n1)c1cccc(C)c1
InChIInChI=1S/C18H18N4OS/c1-4-21(15-7-5-6-12(2)8-15)11-14-9-17(23)22-16(10-19)13(3)24-18(22)20-14/h5-9H,4,11H2,1-3H3
InChIKeySKADTFPDJYHZBK-UHFFFAOYSA-N
XLogP3.27
TPSA61.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.44
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-[(N-ethyl-3-methylanilino)methyl]-2-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-3-carbonitrile?
The IUPAC name of 7-[(N-ethyl-3-methylanilino)methyl]-2-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-3-carbonitrile (CID 144826100) is 7-[(N-ethyl-3-methylanilino)methyl]-2-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-3-carbonitrile.
What is the SMILES notation for 7-[(N-ethyl-3-methylanilino)methyl]-2-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-3-carbonitrile?
The canonical SMILES for 7-[(N-ethyl-3-methylanilino)methyl]-2-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-3-carbonitrile is CCN(Cc1cc(=O)n2c(C#N)c(C)sc2n1)c1cccc(C)c1.
What is the InChIKey of 7-[(N-ethyl-3-methylanilino)methyl]-2-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-3-carbonitrile?
The InChIKey is SKADTFPDJYHZBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4OS/c1-4-21(15-7-5-6-12(2)8-15)11-14-9-17(23)22-16(10-19)13(3)24-18(22)20-14/h5-9H,4,11H2,1-3H3.
What are the key properties of 7-[(N-ethyl-3-methylanilino)methyl]-2-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-3-carbonitrile?
7-[(N-ethyl-3-methylanilino)methyl]-2-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-3-carbonitrile has a molecular weight of 338.44 g/mol, XLogP of 3.27, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(N-ethyl-3-methylanilino)methyl]-2-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-3-carbonitrile is sourced from PubChem (CID 144826100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).