N-[(4S)-1-[(2-ethylpyrimidin-5-yl)methyl]azepan-4-yl]-2-(2-oxo-1,3-oxazolidin-3-yl)acetamide

C18H27N5O3 — CID 96576355

IUPACN-[(4S)-1-[(2-ethylpyrimidin-5-yl)methyl]azepan-4-yl]-2-(2-oxo-1,3-oxazolidin-3-yl)acetamide
SMILESCCc1ncc(CN2CCC[C@H](NC(=O)CN3CCOC3=O)CC2)cn1
InChIInChI=1S/C18H27N5O3/c1-2-16-19-10-14(11-20-16)12-22-6-3-4-15(5-7-22)21-17(24)13-23-8-9-26-18(23)25/h10-11,15H,2-9,12-13H2,1H3,(H,21,24)/t15-/m0/s1
InChIKeyQKIYRKSUOYRKKB-HNNXBMFYSA-N
MW361.45 g/mol
LogP0.96
Rot. Bonds6

About N-[(4S)-1-[(2-ethylpyrimidin-5-yl)methyl]azepan-4-yl]-2-(2-oxo-1,3-oxazolidin-3-yl)acetamide

N-[(4S)-1-[(2-ethylpyrimidin-5-yl)methyl]azepan-4-yl]-2-(2-oxo-1,3-oxazolidin-3-yl)acetamide (PubChem CID 96576355) has the molecular formula C18H27N5O3 and a molecular weight of 361.45 g/mol. Its IUPAC name is N-[(4S)-1-[(2-ethylpyrimidin-5-yl)methyl]azepan-4-yl]-2-(2-oxo-1,3-oxazolidin-3-yl)acetamide.

Molecular Properties

Compound NameN-[(4S)-1-[(2-ethylpyrimidin-5-yl)methyl]azepan-4-yl]-2-(2-oxo-1,3-oxazolidin-3-yl)acetamide
PubChem CID96576355
Molecular FormulaC18H27N5O3
Molecular Weight361.45 g/mol
Exact Mass361.21
IUPAC NameN-[(4S)-1-[(2-ethylpyrimidin-5-yl)methyl]azepan-4-yl]-2-(2-oxo-1,3-oxazolidin-3-yl)acetamide
SMILESCCc1ncc(CN2CCC[C@H](NC(=O)CN3CCOC3=O)CC2)cn1
InChIInChI=1S/C18H27N5O3/c1-2-16-19-10-14(11-20-16)12-22-6-3-4-15(5-7-22)21-17(24)13-23-8-9-26-18(23)25/h10-11,15H,2-9,12-13H2,1H3,(H,21,24)/t15-/m0/s1
InChIKeyQKIYRKSUOYRKKB-HNNXBMFYSA-N
XLogP0.96
TPSA87.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.45
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(4S)-1-[(2-ethylpyrimidin-5-yl)methyl]azepan-4-yl]-2-(2-oxo-1,3-oxazolidin-3-yl)acetamide?
The IUPAC name of N-[(4S)-1-[(2-ethylpyrimidin-5-yl)methyl]azepan-4-yl]-2-(2-oxo-1,3-oxazolidin-3-yl)acetamide (CID 96576355) is N-[(4S)-1-[(2-ethylpyrimidin-5-yl)methyl]azepan-4-yl]-2-(2-oxo-1,3-oxazolidin-3-yl)acetamide.
What is the SMILES notation for N-[(4S)-1-[(2-ethylpyrimidin-5-yl)methyl]azepan-4-yl]-2-(2-oxo-1,3-oxazolidin-3-yl)acetamide?
The canonical SMILES for N-[(4S)-1-[(2-ethylpyrimidin-5-yl)methyl]azepan-4-yl]-2-(2-oxo-1,3-oxazolidin-3-yl)acetamide is CCc1ncc(CN2CCC[C@H](NC(=O)CN3CCOC3=O)CC2)cn1.
What is the InChIKey of N-[(4S)-1-[(2-ethylpyrimidin-5-yl)methyl]azepan-4-yl]-2-(2-oxo-1,3-oxazolidin-3-yl)acetamide?
The InChIKey is QKIYRKSUOYRKKB-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H27N5O3/c1-2-16-19-10-14(11-20-16)12-22-6-3-4-15(5-7-22)21-17(24)13-23-8-9-26-18(23)25/h10-11,15H,2-9,12-13H2,1H3,(H,21,24)/t15-/m0/s1.
What are the key properties of N-[(4S)-1-[(2-ethylpyrimidin-5-yl)methyl]azepan-4-yl]-2-(2-oxo-1,3-oxazolidin-3-yl)acetamide?
N-[(4S)-1-[(2-ethylpyrimidin-5-yl)methyl]azepan-4-yl]-2-(2-oxo-1,3-oxazolidin-3-yl)acetamide has a molecular weight of 361.45 g/mol, XLogP of 0.96, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4S)-1-[(2-ethylpyrimidin-5-yl)methyl]azepan-4-yl]-2-(2-oxo-1,3-oxazolidin-3-yl)acetamide is sourced from PubChem (CID 96576355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).