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

C14H17N3O4S2 — CID 119241569

IUPAC2-[2-[4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)butanoylamino]ethylsulfanyl]acetic acid
SMILESO=C(O)CSCCNC(=O)CCCc1nc(-c2cccs2)no1
InChIInChI=1S/C14H17N3O4S2/c18-11(15-6-8-22-9-13(19)20)4-1-5-12-16-14(17-21-12)10-3-2-7-23-10/h2-3,7H,1,4-6,8-9H2,(H,15,18)(H,19,20)
InChIKeyWBFRFEOPCQGZGD-UHFFFAOYSA-N
MW355.44 g/mol
LogP2.05
Rot. Bonds10

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

2-[2-[4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)butanoylamino]ethylsulfanyl]acetic acid (PubChem CID 119241569) has the molecular formula C14H17N3O4S2 and a molecular weight of 355.44 g/mol. Its IUPAC name is 2-[2-[4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)butanoylamino]ethylsulfanyl]acetic acid.

Molecular Properties

Compound Name2-[2-[4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)butanoylamino]ethylsulfanyl]acetic acid
PubChem CID119241569
Molecular FormulaC14H17N3O4S2
Molecular Weight355.44 g/mol
Exact Mass355.07
IUPAC Name2-[2-[4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)butanoylamino]ethylsulfanyl]acetic acid
SMILESO=C(O)CSCCNC(=O)CCCc1nc(-c2cccs2)no1
InChIInChI=1S/C14H17N3O4S2/c18-11(15-6-8-22-9-13(19)20)4-1-5-12-16-14(17-21-12)10-3-2-7-23-10/h2-3,7H,1,4-6,8-9H2,(H,15,18)(H,19,20)
InChIKeyWBFRFEOPCQGZGD-UHFFFAOYSA-N
XLogP2.05
TPSA105.32 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.44
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-(2-morpholin-4-ylethyl)-4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)butanamide
CID 39717880
N-(3-cyclohexylpropyl)-4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)butanamide
CID 46461523
N-[2-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)ethyl]butanamide
CID 110323159
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)butanamide
CID 86986082
N-(4-phenoxybutyl)-3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propanamide
CID 18120241
N-[2-(ethylamino)ethyl]-3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propanamide
CID 119504800
3-methyl-2-[4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)butanoylamino]butanoic acid
CID 119169883
N-[2-[4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)butanoylamino]phenyl]benzamide
CID 55924013
N-(4-iodophenyl)-4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)butanamide
CID 38888106
N-(3-quinolin-8-yloxypropyl)-4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)butanamide
CID 56544268
N-[3-(aminomethyl)pentan-3-yl]-4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)butanamide
CID 119571905
N-(2-morpholin-4-ylethyl)-3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propanamide
CID 43045209

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)butanoylamino]ethylsulfanyl]acetic acid?
The IUPAC name of 2-[2-[4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)butanoylamino]ethylsulfanyl]acetic acid (CID 119241569) is 2-[2-[4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)butanoylamino]ethylsulfanyl]acetic acid.
What is the SMILES notation for 2-[2-[4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)butanoylamino]ethylsulfanyl]acetic acid?
The canonical SMILES for 2-[2-[4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)butanoylamino]ethylsulfanyl]acetic acid is O=C(O)CSCCNC(=O)CCCc1nc(-c2cccs2)no1.
What is the InChIKey of 2-[2-[4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)butanoylamino]ethylsulfanyl]acetic acid?
The InChIKey is WBFRFEOPCQGZGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O4S2/c18-11(15-6-8-22-9-13(19)20)4-1-5-12-16-14(17-21-12)10-3-2-7-23-10/h2-3,7H,1,4-6,8-9H2,(H,15,18)(H,19,20).
What are the key properties of 2-[2-[4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)butanoylamino]ethylsulfanyl]acetic acid?
2-[2-[4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)butanoylamino]ethylsulfanyl]acetic acid has a molecular weight of 355.44 g/mol, XLogP of 2.05, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)butanoylamino]ethylsulfanyl]acetic acid is sourced from PubChem (CID 119241569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).