2-(oxan-3-yl)-2-[4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)butanoylamino]acetic acid

C17H21N3O5S — CID 120549023

IUPAC2-(oxan-3-yl)-2-[4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)butanoylamino]acetic acid
SMILESO=C(CCCc1nc(-c2cccs2)no1)NC(C(=O)O)C1CCCOC1
InChIInChI=1S/C17H21N3O5S/c21-13(18-15(17(22)23)11-4-2-8-24-10-11)6-1-7-14-19-16(20-25-14)12-5-3-9-26-12/h3,5,9,11,15H,1-2,4,6-8,10H2,(H,18,21)(H,22,23)
InChIKeyOQRKAWZMDYKIDF-UHFFFAOYSA-N
MW379.44 g/mol
LogP2.12
Rot. Bonds8

About 2-(oxan-3-yl)-2-[4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)butanoylamino]acetic acid

2-(oxan-3-yl)-2-[4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)butanoylamino]acetic acid (PubChem CID 120549023) has the molecular formula C17H21N3O5S and a molecular weight of 379.44 g/mol. Its IUPAC name is 2-(oxan-3-yl)-2-[4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)butanoylamino]acetic acid.

Molecular Properties

Compound Name2-(oxan-3-yl)-2-[4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)butanoylamino]acetic acid
PubChem CID120549023
Molecular FormulaC17H21N3O5S
Molecular Weight379.44 g/mol
Exact Mass379.12
IUPAC Name2-(oxan-3-yl)-2-[4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)butanoylamino]acetic acid
SMILESO=C(CCCc1nc(-c2cccs2)no1)NC(C(=O)O)C1CCCOC1
InChIInChI=1S/C17H21N3O5S/c21-13(18-15(17(22)23)11-4-2-8-24-10-11)6-1-7-14-19-16(20-25-14)12-5-3-9-26-12/h3,5,9,11,15H,1-2,4,6-8,10H2,(H,18,21)(H,22,23)
InChIKeyOQRKAWZMDYKIDF-UHFFFAOYSA-N
XLogP2.12
TPSA114.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.44
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-(oxan-3-yl)-2-[4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)butanoylamino]acetic acid with MolForge

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Related Compounds

3-methyl-2-[4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)butanoylamino]butanoic acid
CID 119169883
2-[3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]-2-(oxan-3-yl)acetic acid
CID 120547450
(2S,3S)-3-methyl-2-[4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)butanoylamino]pentanoic acid
CID 119193820
N-(4-aminocyclohexyl)-4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)butanamide;hydrochloride
CID 119478867
N-piperidin-3-yl-4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)butanamide
CID 119429004
2-(oxan-3-yl)-2-[3-(1,3-thiazol-2-yl)propanoylamino]acetic acid
CID 120547636
N-(1,1-dioxothiolan-3-yl)-4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)butanamide
CID 46453480
N-(3-cyclohexylpropyl)-4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)butanamide
CID 46461523
N-(oxolan-2-ylmethyl)-3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propanamide
CID 18102026
N-(2-morpholin-4-ylethyl)-4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)butanamide
CID 39717880
2-(oxan-3-yl)-2-[[2-(thiophene-2-carbonylamino)acetyl]amino]acetic acid
CID 120547564
N-(1-methylsulfonylpiperidin-4-yl)-4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)butanamide
CID 86989875

Frequently Asked Questions

What is the IUPAC name of 2-(oxan-3-yl)-2-[4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)butanoylamino]acetic acid?
The IUPAC name of 2-(oxan-3-yl)-2-[4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)butanoylamino]acetic acid (CID 120549023) is 2-(oxan-3-yl)-2-[4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)butanoylamino]acetic acid.
What is the SMILES notation for 2-(oxan-3-yl)-2-[4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)butanoylamino]acetic acid?
The canonical SMILES for 2-(oxan-3-yl)-2-[4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)butanoylamino]acetic acid is O=C(CCCc1nc(-c2cccs2)no1)NC(C(=O)O)C1CCCOC1.
What is the InChIKey of 2-(oxan-3-yl)-2-[4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)butanoylamino]acetic acid?
The InChIKey is OQRKAWZMDYKIDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O5S/c21-13(18-15(17(22)23)11-4-2-8-24-10-11)6-1-7-14-19-16(20-25-14)12-5-3-9-26-12/h3,5,9,11,15H,1-2,4,6-8,10H2,(H,18,21)(H,22,23).
What are the key properties of 2-(oxan-3-yl)-2-[4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)butanoylamino]acetic acid?
2-(oxan-3-yl)-2-[4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)butanoylamino]acetic acid has a molecular weight of 379.44 g/mol, XLogP of 2.12, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(oxan-3-yl)-2-[4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)butanoylamino]acetic acid is sourced from PubChem (CID 120549023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).