[(6S)-2-(2,6-dimethylpyrimidin-4-yl)-6-methyl-1,2,5-oxadiazepan-5-yl]-[2-(1,3-thiazol-2-yl)phenyl]methanone

C21H23N5O2S — CID 134279158

IUPAC[(6S)-2-(2,6-dimethylpyrimidin-4-yl)-6-methyl-1,2,5-oxadiazepan-5-yl]-[2-(1,3-thiazol-2-yl)phenyl]methanone
SMILESCc1cc(N2CCN(C(=O)c3ccccc3-c3nccs3)[C@@H](C)CO2)nc(C)n1
InChIInChI=1S/C21H23N5O2S/c1-14-12-19(24-16(3)23-14)26-10-9-25(15(2)13-28-26)21(27)18-7-5-4-6-17(18)20-22-8-11-29-20/h4-8,11-12,15H,9-10,13H2,1-3H3/t15-/m0/s1
InChIKeyOMXUTGOVIGLCAK-HNNXBMFYSA-N
MW409.52 g/mol
LogP3.50
Rot. Bonds3

About [(6S)-2-(2,6-dimethylpyrimidin-4-yl)-6-methyl-1,2,5-oxadiazepan-5-yl]-[2-(1,3-thiazol-2-yl)phenyl]methanone

[(6S)-2-(2,6-dimethylpyrimidin-4-yl)-6-methyl-1,2,5-oxadiazepan-5-yl]-[2-(1,3-thiazol-2-yl)phenyl]methanone (PubChem CID 134279158) has the molecular formula C21H23N5O2S and a molecular weight of 409.52 g/mol. Its IUPAC name is [(6S)-2-(2,6-dimethylpyrimidin-4-yl)-6-methyl-1,2,5-oxadiazepan-5-yl]-[2-(1,3-thiazol-2-yl)phenyl]methanone.

Molecular Properties

Compound Name[(6S)-2-(2,6-dimethylpyrimidin-4-yl)-6-methyl-1,2,5-oxadiazepan-5-yl]-[2-(1,3-thiazol-2-yl)phenyl]methanone
PubChem CID134279158
Molecular FormulaC21H23N5O2S
Molecular Weight409.52 g/mol
Exact Mass409.16
IUPAC Name[(6S)-2-(2,6-dimethylpyrimidin-4-yl)-6-methyl-1,2,5-oxadiazepan-5-yl]-[2-(1,3-thiazol-2-yl)phenyl]methanone
SMILESCc1cc(N2CCN(C(=O)c3ccccc3-c3nccs3)[C@@H](C)CO2)nc(C)n1
InChIInChI=1S/C21H23N5O2S/c1-14-12-19(24-16(3)23-14)26-10-9-25(15(2)13-28-26)21(27)18-7-5-4-6-17(18)20-22-8-11-29-20/h4-8,11-12,15H,9-10,13H2,1-3H3/t15-/m0/s1
InChIKeyOMXUTGOVIGLCAK-HNNXBMFYSA-N
XLogP3.50
TPSA71.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.52
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [(6S)-2-(2,6-dimethylpyrimidin-4-yl)-6-methyl-1,2,5-oxadiazepan-5-yl]-[2-(1,3-thiazol-2-yl)phenyl]methanone?
The IUPAC name of [(6S)-2-(2,6-dimethylpyrimidin-4-yl)-6-methyl-1,2,5-oxadiazepan-5-yl]-[2-(1,3-thiazol-2-yl)phenyl]methanone (CID 134279158) is [(6S)-2-(2,6-dimethylpyrimidin-4-yl)-6-methyl-1,2,5-oxadiazepan-5-yl]-[2-(1,3-thiazol-2-yl)phenyl]methanone.
What is the SMILES notation for [(6S)-2-(2,6-dimethylpyrimidin-4-yl)-6-methyl-1,2,5-oxadiazepan-5-yl]-[2-(1,3-thiazol-2-yl)phenyl]methanone?
The canonical SMILES for [(6S)-2-(2,6-dimethylpyrimidin-4-yl)-6-methyl-1,2,5-oxadiazepan-5-yl]-[2-(1,3-thiazol-2-yl)phenyl]methanone is Cc1cc(N2CCN(C(=O)c3ccccc3-c3nccs3)[C@@H](C)CO2)nc(C)n1.
What is the InChIKey of [(6S)-2-(2,6-dimethylpyrimidin-4-yl)-6-methyl-1,2,5-oxadiazepan-5-yl]-[2-(1,3-thiazol-2-yl)phenyl]methanone?
The InChIKey is OMXUTGOVIGLCAK-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H23N5O2S/c1-14-12-19(24-16(3)23-14)26-10-9-25(15(2)13-28-26)21(27)18-7-5-4-6-17(18)20-22-8-11-29-20/h4-8,11-12,15H,9-10,13H2,1-3H3/t15-/m0/s1.
What are the key properties of [(6S)-2-(2,6-dimethylpyrimidin-4-yl)-6-methyl-1,2,5-oxadiazepan-5-yl]-[2-(1,3-thiazol-2-yl)phenyl]methanone?
[(6S)-2-(2,6-dimethylpyrimidin-4-yl)-6-methyl-1,2,5-oxadiazepan-5-yl]-[2-(1,3-thiazol-2-yl)phenyl]methanone has a molecular weight of 409.52 g/mol, XLogP of 3.50, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(6S)-2-(2,6-dimethylpyrimidin-4-yl)-6-methyl-1,2,5-oxadiazepan-5-yl]-[2-(1,3-thiazol-2-yl)phenyl]methanone is sourced from PubChem (CID 134279158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).