N-(1,3-benzodioxol-5-ylmethyl)-4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)butanamide

C18H17N3O4S — CID 38885147

IUPACN-(1,3-benzodioxol-5-ylmethyl)-4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)butanamide
SMILESO=C(CCCc1nc(-c2cccs2)no1)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C18H17N3O4S/c22-16(19-10-12-6-7-13-14(9-12)24-11-23-13)4-1-5-17-20-18(21-25-17)15-3-2-8-26-15/h2-3,6-9H,1,4-5,10-11H2,(H,19,22)
InChIKeyXFJZCWPQJWNJHD-UHFFFAOYSA-N
MW371.42 g/mol
LogP3.17
Rot. Bonds7

About N-(1,3-benzodioxol-5-ylmethyl)-4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)butanamide

N-(1,3-benzodioxol-5-ylmethyl)-4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)butanamide (PubChem CID 38885147) has the molecular formula C18H17N3O4S and a molecular weight of 371.42 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)butanamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)butanamide
PubChem CID38885147
Molecular FormulaC18H17N3O4S
Molecular Weight371.42 g/mol
Exact Mass371.09
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)butanamide
SMILESO=C(CCCc1nc(-c2cccs2)no1)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C18H17N3O4S/c22-16(19-10-12-6-7-13-14(9-12)24-11-23-13)4-1-5-17-20-18(21-25-17)15-3-2-8-26-15/h2-3,6-9H,1,4-5,10-11H2,(H,19,22)
InChIKeyXFJZCWPQJWNJHD-UHFFFAOYSA-N
XLogP3.17
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 ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-(1,3-benzodioxol-5-ylmethyl)-3-[2-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]phenyl]urea
CID 90563905
N-(1,3-benzodioxol-5-ylmethyl)-5-thiophen-2-ylpentanamide
CID 110297708
N-(1,3-benzodioxol-5-ylmethyl)-3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propanamide
CID 17440928
N-[(3-methoxy-4-propoxyphenyl)methyl]-4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)butanamide
CID 46453947
N-(1,3-benzodioxol-5-ylmethyl)-3-thiophen-2-ylpropanamide
CID 9112024
N-[[4-(diethylaminomethyl)phenyl]methyl]-3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propanamide
CID 18118907
N-[5-(1,3-benzodioxol-5-ylmethyl)-4-methyl-1,3-thiazol-2-yl]-3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propanamide
CID 30695111
N-[[6-(3-methoxyphenoxy)-3-pyridinyl]methyl]-4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)butanamide
CID 55800668
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
3-(1,3-benzodioxol-5-yl)-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]propanamide
CID 53277941
N-[2-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)ethyl]butanamide
CID 110323159

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)butanamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)butanamide (CID 38885147) is N-(1,3-benzodioxol-5-ylmethyl)-4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)butanamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)butanamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)butanamide is O=C(CCCc1nc(-c2cccs2)no1)NCc1ccc2c(c1)OCO2.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)butanamide?
The InChIKey is XFJZCWPQJWNJHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O4S/c22-16(19-10-12-6-7-13-14(9-12)24-11-23-13)4-1-5-17-20-18(21-25-17)15-3-2-8-26-15/h2-3,6-9H,1,4-5,10-11H2,(H,19,22).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)butanamide?
N-(1,3-benzodioxol-5-ylmethyl)-4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)butanamide has a molecular weight of 371.42 g/mol, XLogP of 3.17, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)butanamide is sourced from PubChem (CID 38885147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).