1-[(5-thiophen-2-yl-1,2-oxazol-3-yl)methyl]azepane-2-carboxylic acid

C15H18N2O3S — CID 64564317

IUPAC1-[(5-thiophen-2-yl-1,2-oxazol-3-yl)methyl]azepane-2-carboxylic acid
SMILESO=C(O)C1CCCCCN1Cc1cc(-c2cccs2)on1
InChIInChI=1S/C15H18N2O3S/c18-15(19)12-5-2-1-3-7-17(12)10-11-9-13(20-16-11)14-6-4-8-21-14/h4,6,8-9,12H,1-3,5,7,10H2,(H,18,19)
InChIKeyJJMKKSRDLPOAJA-UHFFFAOYSA-N
MW306.39 g/mol
LogP3.23
Rot. Bonds4

About 1-[(5-thiophen-2-yl-1,2-oxazol-3-yl)methyl]azepane-2-carboxylic acid

1-[(5-thiophen-2-yl-1,2-oxazol-3-yl)methyl]azepane-2-carboxylic acid (PubChem CID 64564317) has the molecular formula C15H18N2O3S and a molecular weight of 306.39 g/mol. Its IUPAC name is 1-[(5-thiophen-2-yl-1,2-oxazol-3-yl)methyl]azepane-2-carboxylic acid.

Molecular Properties

Compound Name1-[(5-thiophen-2-yl-1,2-oxazol-3-yl)methyl]azepane-2-carboxylic acid
PubChem CID64564317
Molecular FormulaC15H18N2O3S
Molecular Weight306.39 g/mol
Exact Mass306.10
IUPAC Name1-[(5-thiophen-2-yl-1,2-oxazol-3-yl)methyl]azepane-2-carboxylic acid
SMILESO=C(O)C1CCCCCN1Cc1cc(-c2cccs2)on1
InChIInChI=1S/C15H18N2O3S/c18-15(19)12-5-2-1-3-7-17(12)10-11-9-13(20-16-11)14-6-4-8-21-14/h4,6,8-9,12H,1-3,5,7,10H2,(H,18,19)
InChIKeyJJMKKSRDLPOAJA-UHFFFAOYSA-N
XLogP3.23
TPSA66.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.39
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[1-[(5-thiophen-2-yl-1,2-oxazol-3-yl)methyl]piperidin-2-yl]methanol
CID 60684977
(2R)-1-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methyl]pyrrolidine-2-carboxylic acid
CID 119914241
2-[1-[(5-thiophen-2-yl-1,2-oxazol-3-yl)methyl]piperidin-2-yl]ethanol
CID 60690233
3-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]-5-thiophen-2-yl-1,2-oxazole
CID 98764476
1-[[5-(furan-2-yl)-1,2-oxazol-3-yl]methyl]pyrrolidine-2-carboxylic acid
CID 43441750
(2S)-1-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]pyrrolidine-2-carboxylic acid
CID 119910746
1-[(2-thiophen-2-yl-1,3-thiazol-5-yl)methyl]pyrrolidine-2-carboxylic acid
CID 122036431
2-[1-[(5-thiophen-2-yl-1,2-oxazol-3-yl)methyl]piperidin-4-yl]acetic acid
CID 79611090
[3-methyl-1-[(5-thiophen-2-yl-1,2-oxazol-3-yl)methyl]pyrrolidin-2-yl]methanol
CID 102787710
3-[[2-(5-methylthiophen-2-yl)pyrrolidin-1-yl]methyl]-5-thiophen-2-yl-1,2-oxazole
CID 86953434
2-[4-[[2-(5-thiophen-2-yl-1,2-oxazol-3-yl)azepan-1-yl]methyl]phenoxy]acetic acid
CID 110219909
1-(pyridin-2-ylmethyl)piperidine-2-carboxylic acid
CID 3310789

Frequently Asked Questions

What is the IUPAC name of 1-[(5-thiophen-2-yl-1,2-oxazol-3-yl)methyl]azepane-2-carboxylic acid?
The IUPAC name of 1-[(5-thiophen-2-yl-1,2-oxazol-3-yl)methyl]azepane-2-carboxylic acid (CID 64564317) is 1-[(5-thiophen-2-yl-1,2-oxazol-3-yl)methyl]azepane-2-carboxylic acid.
What is the SMILES notation for 1-[(5-thiophen-2-yl-1,2-oxazol-3-yl)methyl]azepane-2-carboxylic acid?
The canonical SMILES for 1-[(5-thiophen-2-yl-1,2-oxazol-3-yl)methyl]azepane-2-carboxylic acid is O=C(O)C1CCCCCN1Cc1cc(-c2cccs2)on1.
What is the InChIKey of 1-[(5-thiophen-2-yl-1,2-oxazol-3-yl)methyl]azepane-2-carboxylic acid?
The InChIKey is JJMKKSRDLPOAJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O3S/c18-15(19)12-5-2-1-3-7-17(12)10-11-9-13(20-16-11)14-6-4-8-21-14/h4,6,8-9,12H,1-3,5,7,10H2,(H,18,19).
What are the key properties of 1-[(5-thiophen-2-yl-1,2-oxazol-3-yl)methyl]azepane-2-carboxylic acid?
1-[(5-thiophen-2-yl-1,2-oxazol-3-yl)methyl]azepane-2-carboxylic acid has a molecular weight of 306.39 g/mol, XLogP of 3.23, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-thiophen-2-yl-1,2-oxazol-3-yl)methyl]azepane-2-carboxylic acid is sourced from PubChem (CID 64564317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).