[4-(6-amino-2-methylsulfanylpyrimidin-4-yl)-1,4-diazepan-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone

C15H20N6O2S — CID 138381248

IUPAC[4-(6-amino-2-methylsulfanylpyrimidin-4-yl)-1,4-diazepan-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone
SMILESCSc1nc(N)cc(N2CCCN(C(=O)c3cc(C)on3)CC2)n1
InChIInChI=1S/C15H20N6O2S/c1-10-8-11(19-23-10)14(22)21-5-3-4-20(6-7-21)13-9-12(16)17-15(18-13)24-2/h8-9H,3-7H2,1-2H3,(H2,16,17,18)
InChIKeyHTUXFOZOSBJLFV-UHFFFAOYSA-N
MW348.43 g/mol
LogP1.43
Rot. Bonds3

About [4-(6-amino-2-methylsulfanylpyrimidin-4-yl)-1,4-diazepan-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone

[4-(6-amino-2-methylsulfanylpyrimidin-4-yl)-1,4-diazepan-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone (PubChem CID 138381248) has the molecular formula C15H20N6O2S and a molecular weight of 348.43 g/mol. Its IUPAC name is [4-(6-amino-2-methylsulfanylpyrimidin-4-yl)-1,4-diazepan-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone.

Molecular Properties

Compound Name[4-(6-amino-2-methylsulfanylpyrimidin-4-yl)-1,4-diazepan-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone
PubChem CID138381248
Molecular FormulaC15H20N6O2S
Molecular Weight348.43 g/mol
Exact Mass348.14
IUPAC Name[4-(6-amino-2-methylsulfanylpyrimidin-4-yl)-1,4-diazepan-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone
SMILESCSc1nc(N)cc(N2CCCN(C(=O)c3cc(C)on3)CC2)n1
InChIInChI=1S/C15H20N6O2S/c1-10-8-11(19-23-10)14(22)21-5-3-4-20(6-7-21)13-9-12(16)17-15(18-13)24-2/h8-9H,3-7H2,1-2H3,(H2,16,17,18)
InChIKeyHTUXFOZOSBJLFV-UHFFFAOYSA-N
XLogP1.43
TPSA101.38 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.43
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze [4-(6-amino-2-methylsulfanylpyrimidin-4-yl)-1,4-diazepan-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone 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

6-[4-(5-methyl-1,2-oxazole-3-carbonyl)-1,4-diazepan-1-yl]pyridazine-3-carboxylic acid
CID 138382841
(5-methyl-1,2-oxazol-3-yl)-[4-(6-piperidin-1-ylpyridazin-3-yl)piperazin-1-yl]methanone
CID 122334658
methyl 4-(5-methyl-1,2-oxazole-3-carbonyl)-1,4-diazepane-1-carboxylate
CID 110645755
1-[4-(6-hydrazinyl-2-methylsulfanylpyrimidin-4-yl)-1,4-diazepan-1-yl]ethanone
CID 80901943
[4-(5-methyl-1,2-oxazole-3-carbonyl)-1,4-diazepan-1-yl]-phenylmethanone
CID 110645702
(5-methyl-1,2-oxazol-3-yl)-[4-(morpholine-4-carbonyl)-1,4-diazepan-1-yl]methanone
CID 110645762
2,2-dimethyl-1-[4-(5-methyl-1,2-oxazole-3-carbonyl)piperazin-1-yl]propan-1-one
CID 110328421
[4-(6-imidazol-1-yl-2-methylpyrimidin-4-yl)piperazin-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone
CID 122338506
(5-methyl-1,2-oxazol-3-yl)-[4-(2-methyl-6-phenoxypyrimidin-4-yl)piperazin-1-yl]methanone
CID 122332554
[4-[6-(dimethylamino)pyridazin-3-yl]piperazin-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone
CID 122334078
(5-methyl-1,2-oxazol-3-yl)-(4-pyridin-1-ium-2-ylpiperazin-1-yl)methanone
CID 7162064
[6-(azepan-1-yl)-2-methylpyrimidin-4-yl]-piperidin-1-ylmethanone
CID 109363677

Frequently Asked Questions

What is the IUPAC name of [4-(6-amino-2-methylsulfanylpyrimidin-4-yl)-1,4-diazepan-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone?
The IUPAC name of [4-(6-amino-2-methylsulfanylpyrimidin-4-yl)-1,4-diazepan-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone (CID 138381248) is [4-(6-amino-2-methylsulfanylpyrimidin-4-yl)-1,4-diazepan-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone.
What is the SMILES notation for [4-(6-amino-2-methylsulfanylpyrimidin-4-yl)-1,4-diazepan-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone?
The canonical SMILES for [4-(6-amino-2-methylsulfanylpyrimidin-4-yl)-1,4-diazepan-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone is CSc1nc(N)cc(N2CCCN(C(=O)c3cc(C)on3)CC2)n1.
What is the InChIKey of [4-(6-amino-2-methylsulfanylpyrimidin-4-yl)-1,4-diazepan-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone?
The InChIKey is HTUXFOZOSBJLFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N6O2S/c1-10-8-11(19-23-10)14(22)21-5-3-4-20(6-7-21)13-9-12(16)17-15(18-13)24-2/h8-9H,3-7H2,1-2H3,(H2,16,17,18).
What are the key properties of [4-(6-amino-2-methylsulfanylpyrimidin-4-yl)-1,4-diazepan-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone?
[4-(6-amino-2-methylsulfanylpyrimidin-4-yl)-1,4-diazepan-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone has a molecular weight of 348.43 g/mol, XLogP of 1.43, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(6-amino-2-methylsulfanylpyrimidin-4-yl)-1,4-diazepan-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone is sourced from PubChem (CID 138381248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).