2-[4-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)-1,4-diazepan-1-yl]acetic acid

C14H21N3O4 — CID 62824282

IUPAC2-[4-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)-1,4-diazepan-1-yl]acetic acid
SMILESCCc1noc(C)c1C(=O)N1CCCN(CC(=O)O)CC1
InChIInChI=1S/C14H21N3O4/c1-3-11-13(10(2)21-15-11)14(20)17-6-4-5-16(7-8-17)9-12(18)19/h3-9H2,1-2H3,(H,18,19)
InChIKeyXPANIILZYXIBII-UHFFFAOYSA-N
MW295.34 g/mol
LogP0.78
Rot. Bonds4

About 2-[4-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)-1,4-diazepan-1-yl]acetic acid

2-[4-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)-1,4-diazepan-1-yl]acetic acid (PubChem CID 62824282) has the molecular formula C14H21N3O4 and a molecular weight of 295.34 g/mol. Its IUPAC name is 2-[4-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)-1,4-diazepan-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)-1,4-diazepan-1-yl]acetic acid
PubChem CID62824282
Molecular FormulaC14H21N3O4
Molecular Weight295.34 g/mol
Exact Mass295.15
IUPAC Name2-[4-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)-1,4-diazepan-1-yl]acetic acid
SMILESCCc1noc(C)c1C(=O)N1CCCN(CC(=O)O)CC1
InChIInChI=1S/C14H21N3O4/c1-3-11-13(10(2)21-15-11)14(20)17-6-4-5-16(7-8-17)9-12(18)19/h3-9H2,1-2H3,(H,18,19)
InChIKeyXPANIILZYXIBII-UHFFFAOYSA-N
XLogP0.78
TPSA86.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 50.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3-ethyl-5-methyl-1,2-oxazol-4-yl)-(4-propyl-1,4-diazepan-1-yl)methanone
CID 56823018
(3-ethyl-5-methyl-1,2-oxazol-4-yl)-(4-hydroxypiperidin-1-yl)methanone
CID 43416021
(3-ethyl-5-methyl-1,2-oxazol-4-yl)-[4-[(1R,2S)-2-hydroxycyclopentyl]piperazin-1-yl]methanone
CID 95758964
N-(2-chlorophenyl)-2-[4-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)piperazin-1-yl]acetamide
CID 9372195
(3-ethyl-5-methyl-1,2-oxazol-4-yl)-(3-hydroxyazetidin-1-yl)methanone
CID 63105123
[(3S)-1-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)pyrrolidin-3-yl]-piperidin-1-ylmethanone
CID 92633386
3-[4-(3,5-dimethyl-1,2-oxazole-4-carbonyl)piperazin-1-yl]propanoic acid
CID 43522115
3-ethyl-5-methyl-1,2-oxazole-4-carboxylic acid
CID 2063310
[1-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)piperidin-4-yl]-phenylmethanone
CID 33363652
4-[4-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)-1,4-diazepane-1-carbonyl]-1-prop-2-enylpyrrolidin-2-one
CID 137340669
(3-ethyl-5-methyl-1,2-oxazol-4-yl)-[4-hydroxy-4-(phenoxymethyl)azepan-1-yl]methanone
CID 155990971
[4-(3-chlorophenyl)piperazin-1-yl]-(3-ethyl-5-methyl-1,2-oxazol-4-yl)methanone
CID 17191313

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)-1,4-diazepan-1-yl]acetic acid?
The IUPAC name of 2-[4-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)-1,4-diazepan-1-yl]acetic acid (CID 62824282) is 2-[4-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)-1,4-diazepan-1-yl]acetic acid.
What is the SMILES notation for 2-[4-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)-1,4-diazepan-1-yl]acetic acid?
The canonical SMILES for 2-[4-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)-1,4-diazepan-1-yl]acetic acid is CCc1noc(C)c1C(=O)N1CCCN(CC(=O)O)CC1.
What is the InChIKey of 2-[4-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)-1,4-diazepan-1-yl]acetic acid?
The InChIKey is XPANIILZYXIBII-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O4/c1-3-11-13(10(2)21-15-11)14(20)17-6-4-5-16(7-8-17)9-12(18)19/h3-9H2,1-2H3,(H,18,19).
What are the key properties of 2-[4-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)-1,4-diazepan-1-yl]acetic acid?
2-[4-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)-1,4-diazepan-1-yl]acetic acid has a molecular weight of 295.34 g/mol, XLogP of 0.78, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)-1,4-diazepan-1-yl]acetic acid is sourced from PubChem (CID 62824282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).