(3S)-3-ethyl-4-(2-pyridin-3-yl-1,3-oxazole-4-carbonyl)-1,4-diazepan-2-one

C16H18N4O3 — CID 136587026

IUPAC(3S)-3-ethyl-4-(2-pyridin-3-yl-1,3-oxazole-4-carbonyl)-1,4-diazepan-2-one
SMILESCC[C@H]1C(=O)NCCCN1C(=O)c1coc(-c2cccnc2)n1
InChIInChI=1S/C16H18N4O3/c1-2-13-14(21)18-7-4-8-20(13)16(22)12-10-23-15(19-12)11-5-3-6-17-9-11/h3,5-6,9-10,13H,2,4,7-8H2,1H3,(H,18,21)/t13-/m0/s1
InChIKeyCRJKRZUYGXRNNT-ZDUSSCGKSA-N
MW314.34 g/mol
LogP1.48
Rot. Bonds3

About (3S)-3-ethyl-4-(2-pyridin-3-yl-1,3-oxazole-4-carbonyl)-1,4-diazepan-2-one

(3S)-3-ethyl-4-(2-pyridin-3-yl-1,3-oxazole-4-carbonyl)-1,4-diazepan-2-one (PubChem CID 136587026) has the molecular formula C16H18N4O3 and a molecular weight of 314.34 g/mol. Its IUPAC name is (3S)-3-ethyl-4-(2-pyridin-3-yl-1,3-oxazole-4-carbonyl)-1,4-diazepan-2-one.

Molecular Properties

Compound Name(3S)-3-ethyl-4-(2-pyridin-3-yl-1,3-oxazole-4-carbonyl)-1,4-diazepan-2-one
PubChem CID136587026
Molecular FormulaC16H18N4O3
Molecular Weight314.34 g/mol
Exact Mass314.14
IUPAC Name(3S)-3-ethyl-4-(2-pyridin-3-yl-1,3-oxazole-4-carbonyl)-1,4-diazepan-2-one
SMILESCC[C@H]1C(=O)NCCCN1C(=O)c1coc(-c2cccnc2)n1
InChIInChI=1S/C16H18N4O3/c1-2-13-14(21)18-7-4-8-20(13)16(22)12-10-23-15(19-12)11-5-3-6-17-9-11/h3,5-6,9-10,13H,2,4,7-8H2,1H3,(H,18,21)/t13-/m0/s1
InChIKeyCRJKRZUYGXRNNT-ZDUSSCGKSA-N
XLogP1.48
TPSA88.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.34
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(5-methyl-1,4-oxazepan-4-yl)-(2-pyridin-3-yl-1,3-oxazol-4-yl)methanone
CID 136553748
6-(2-ethyl-3-oxopiperazine-1-carbonyl)pyridine-2-carboxylic acid
CID 63603373
(3S)-3-ethyl-4-(pyrazolo[1,5-a]pyrazine-3-carbonyl)-1,4-diazepan-2-one
CID 138024647
4-(6-aminopyridine-2-carbonyl)-3-ethylpiperazin-2-one
CID 55218091
(3R)-4-(6-aminopyridine-2-carbonyl)-3-ethylpiperazin-2-one
CID 98523415
4-(6-aminopyridine-2-carbonyl)-3-ethylpiperazin-2-one;hydrochloride
CID 119999095
(3R)-3-ethyl-4-(2-isoquinolin-6-ylacetyl)-1,4-diazepan-2-one
CID 136586977
(8-amino-6-azaspiro[3.4]octan-6-yl)-(2-pyridin-3-yl-1,3-oxazol-4-yl)methanone
CID 138011647
3-ethyl-4-(6-hydrazinylpyridine-2-carbonyl)piperazin-2-one
CID 63603750
(3S)-3-ethyl-4-[5-(methoxymethyl)pyridine-3-carbonyl]-1,4-diazepan-2-one
CID 138024641
3-ethyl-4-(2-methylbenzoyl)piperazin-2-one
CID 63601884
(3R)-3-ethyl-4-(2-pyrazol-1-ylpyridine-4-carbonyl)-1,4-diazepan-2-one
CID 136586988

Frequently Asked Questions

What is the IUPAC name of (3S)-3-ethyl-4-(2-pyridin-3-yl-1,3-oxazole-4-carbonyl)-1,4-diazepan-2-one?
The IUPAC name of (3S)-3-ethyl-4-(2-pyridin-3-yl-1,3-oxazole-4-carbonyl)-1,4-diazepan-2-one (CID 136587026) is (3S)-3-ethyl-4-(2-pyridin-3-yl-1,3-oxazole-4-carbonyl)-1,4-diazepan-2-one.
What is the SMILES notation for (3S)-3-ethyl-4-(2-pyridin-3-yl-1,3-oxazole-4-carbonyl)-1,4-diazepan-2-one?
The canonical SMILES for (3S)-3-ethyl-4-(2-pyridin-3-yl-1,3-oxazole-4-carbonyl)-1,4-diazepan-2-one is CC[C@H]1C(=O)NCCCN1C(=O)c1coc(-c2cccnc2)n1.
What is the InChIKey of (3S)-3-ethyl-4-(2-pyridin-3-yl-1,3-oxazole-4-carbonyl)-1,4-diazepan-2-one?
The InChIKey is CRJKRZUYGXRNNT-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H18N4O3/c1-2-13-14(21)18-7-4-8-20(13)16(22)12-10-23-15(19-12)11-5-3-6-17-9-11/h3,5-6,9-10,13H,2,4,7-8H2,1H3,(H,18,21)/t13-/m0/s1.
What are the key properties of (3S)-3-ethyl-4-(2-pyridin-3-yl-1,3-oxazole-4-carbonyl)-1,4-diazepan-2-one?
(3S)-3-ethyl-4-(2-pyridin-3-yl-1,3-oxazole-4-carbonyl)-1,4-diazepan-2-one has a molecular weight of 314.34 g/mol, XLogP of 1.48, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-ethyl-4-(2-pyridin-3-yl-1,3-oxazole-4-carbonyl)-1,4-diazepan-2-one is sourced from PubChem (CID 136587026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).