N-[2-(1,3-benzodioxol-5-yl)ethyl]-3-(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)propanamide

C18H17N3O4S — CID 18117961

IUPACN-[2-(1,3-benzodioxol-5-yl)ethyl]-3-(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)propanamide
SMILESO=C(CCc1nc(-c2ccsc2)no1)NCCc1ccc2c(c1)OCO2
InChIInChI=1S/C18H17N3O4S/c22-16(3-4-17-20-18(21-25-17)13-6-8-26-10-13)19-7-5-12-1-2-14-15(9-12)24-11-23-14/h1-2,6,8-10H,3-5,7,11H2,(H,19,22)
InChIKeyXTMGBWQPUXQGQV-UHFFFAOYSA-N
MW371.42 g/mol
LogP2.82
Rot. Bonds7

About N-[2-(1,3-benzodioxol-5-yl)ethyl]-3-(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)propanamide

N-[2-(1,3-benzodioxol-5-yl)ethyl]-3-(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)propanamide (PubChem CID 18117961) has the molecular formula C18H17N3O4S and a molecular weight of 371.42 g/mol. Its IUPAC name is N-[2-(1,3-benzodioxol-5-yl)ethyl]-3-(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)propanamide.

Molecular Properties

Compound NameN-[2-(1,3-benzodioxol-5-yl)ethyl]-3-(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)propanamide
PubChem CID18117961
Molecular FormulaC18H17N3O4S
Molecular Weight371.42 g/mol
Exact Mass371.09
IUPAC NameN-[2-(1,3-benzodioxol-5-yl)ethyl]-3-(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)propanamide
SMILESO=C(CCc1nc(-c2ccsc2)no1)NCCc1ccc2c(c1)OCO2
InChIInChI=1S/C18H17N3O4S/c22-16(3-4-17-20-18(21-25-17)13-6-8-26-10-13)19-7-5-12-1-2-14-15(9-12)24-11-23-14/h1-2,6,8-10H,3-5,7,11H2,(H,19,22)
InChIKeyXTMGBWQPUXQGQV-UHFFFAOYSA-N
XLogP2.82
TPSA86.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.42
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 18117971
N-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 18117951
N-[2-(4-fluorophenyl)ethyl]-3-(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)propanamide
CID 9080782
N-(1,3-benzodioxol-5-ylmethyl)-3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propanamide
CID 17440928
N-[2-(2-phenyl-1,3-thiazol-4-yl)ethyl]-3-(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)propanamide
CID 71922796
N-[(4-cyclopropylphenyl)methyl]-3-(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)propanamide
CID 119048312
3-(1,3-benzodioxol-5-yl)-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]propanamide
CID 53277941
N-(3-aminobutyl)-3-(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)propanamide
CID 119496253
N-[[4-(diethylaminomethyl)phenyl]methyl]-3-(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)propanamide
CID 18118904
3-(1,3-benzodioxol-5-yl)-N-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]propanamide
CID 110632199
N-[2-(4-chlorophenyl)sulfanylethyl]-3-(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)propanamide
CID 27884049
N-[(2,4-dichlorophenyl)methyl]-3-(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)propanamide
CID 9082302

Frequently Asked Questions

What is the IUPAC name of N-[2-(1,3-benzodioxol-5-yl)ethyl]-3-(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)propanamide?
The IUPAC name of N-[2-(1,3-benzodioxol-5-yl)ethyl]-3-(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)propanamide (CID 18117961) is N-[2-(1,3-benzodioxol-5-yl)ethyl]-3-(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)propanamide.
What is the SMILES notation for N-[2-(1,3-benzodioxol-5-yl)ethyl]-3-(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)propanamide?
The canonical SMILES for N-[2-(1,3-benzodioxol-5-yl)ethyl]-3-(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)propanamide is O=C(CCc1nc(-c2ccsc2)no1)NCCc1ccc2c(c1)OCO2.
What is the InChIKey of N-[2-(1,3-benzodioxol-5-yl)ethyl]-3-(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)propanamide?
The InChIKey is XTMGBWQPUXQGQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O4S/c22-16(3-4-17-20-18(21-25-17)13-6-8-26-10-13)19-7-5-12-1-2-14-15(9-12)24-11-23-14/h1-2,6,8-10H,3-5,7,11H2,(H,19,22).
What are the key properties of N-[2-(1,3-benzodioxol-5-yl)ethyl]-3-(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)propanamide?
N-[2-(1,3-benzodioxol-5-yl)ethyl]-3-(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)propanamide has a molecular weight of 371.42 g/mol, XLogP of 2.82, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1,3-benzodioxol-5-yl)ethyl]-3-(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)propanamide is sourced from PubChem (CID 18117961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).