7-[(N-[(2S)-1-hydroxybutan-2-yl]anilino)methyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one

C18H21N3O2S — CID 96566986

IUPAC7-[(N-[(2S)-1-hydroxybutan-2-yl]anilino)methyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one
SMILESCC[C@@H](CO)N(Cc1cc(=O)n2c(C)csc2n1)c1ccccc1
InChIInChI=1S/C18H21N3O2S/c1-3-15(11-22)20(16-7-5-4-6-8-16)10-14-9-17(23)21-13(2)12-24-18(21)19-14/h4-9,12,15,22H,3,10-11H2,1-2H3/t15-/m0/s1
InChIKeyWJVJTKVMTVHUAH-HNNXBMFYSA-N
MW343.45 g/mol
LogP2.84
Rot. Bonds6

About 7-[(N-[(2S)-1-hydroxybutan-2-yl]anilino)methyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one

7-[(N-[(2S)-1-hydroxybutan-2-yl]anilino)methyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one (PubChem CID 96566986) has the molecular formula C18H21N3O2S and a molecular weight of 343.45 g/mol. Its IUPAC name is 7-[(N-[(2S)-1-hydroxybutan-2-yl]anilino)methyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name7-[(N-[(2S)-1-hydroxybutan-2-yl]anilino)methyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one
PubChem CID96566986
Molecular FormulaC18H21N3O2S
Molecular Weight343.45 g/mol
Exact Mass343.14
IUPAC Name7-[(N-[(2S)-1-hydroxybutan-2-yl]anilino)methyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one
SMILESCC[C@@H](CO)N(Cc1cc(=O)n2c(C)csc2n1)c1ccccc1
InChIInChI=1S/C18H21N3O2S/c1-3-15(11-22)20(16-7-5-4-6-8-16)10-14-9-17(23)21-13(2)12-24-18(21)19-14/h4-9,12,15,22H,3,10-11H2,1-2H3/t15-/m0/s1
InChIKeyWJVJTKVMTVHUAH-HNNXBMFYSA-N
XLogP2.84
TPSA57.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.45
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 7-[(N-[(2S)-1-hydroxybutan-2-yl]anilino)methyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

7-[[benzyl(propyl)amino]methyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 46357792
N-[4-[[N-(1-hydroxybutan-2-yl)anilino]methyl]-1,3-thiazol-2-yl]acetamide
CID 111825584
2-[ethyl-[(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]amino]acetic acid
CID 54900295
7-[[benzyl-[(4-propan-2-ylphenyl)methyl]amino]methyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 46357949
7-[[(2S)-2-hydroxy-2-phenylethyl]sulfanylmethyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 94805990
7-[[[(2R)-3,3-dimethylbutan-2-yl]-methylamino]methyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 92846439
3-methyl-7-[(6-oxo-3-phenylpyridazin-1-yl)methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 51120862
(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2-phenoxypropanoate
CID 20946495
(2S)-2-[(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methoxy]propanoic acid
CID 104876458
3-[cyclopropyl-[(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]amino]propanoic acid
CID 60840392
7-[[cyclohexyl(2-hydroxyethyl)amino]methyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 110881828
(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 3-[ethyl(phenyl)sulfamoyl]benzoate
CID 42986329

Frequently Asked Questions

What is the IUPAC name of 7-[(N-[(2S)-1-hydroxybutan-2-yl]anilino)methyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of 7-[(N-[(2S)-1-hydroxybutan-2-yl]anilino)methyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one (CID 96566986) is 7-[(N-[(2S)-1-hydroxybutan-2-yl]anilino)methyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one.
What is the SMILES notation for 7-[(N-[(2S)-1-hydroxybutan-2-yl]anilino)methyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for 7-[(N-[(2S)-1-hydroxybutan-2-yl]anilino)methyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one is CC[C@@H](CO)N(Cc1cc(=O)n2c(C)csc2n1)c1ccccc1.
What is the InChIKey of 7-[(N-[(2S)-1-hydroxybutan-2-yl]anilino)methyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is WJVJTKVMTVHUAH-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H21N3O2S/c1-3-15(11-22)20(16-7-5-4-6-8-16)10-14-9-17(23)21-13(2)12-24-18(21)19-14/h4-9,12,15,22H,3,10-11H2,1-2H3/t15-/m0/s1.
What are the key properties of 7-[(N-[(2S)-1-hydroxybutan-2-yl]anilino)methyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
7-[(N-[(2S)-1-hydroxybutan-2-yl]anilino)methyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 343.45 g/mol, XLogP of 2.84, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(N-[(2S)-1-hydroxybutan-2-yl]anilino)methyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 96566986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).