N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-(thiophen-2-ylmethyl)butanamide

C25H22FN3O4S — CID 38925171

IUPACN-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-(thiophen-2-ylmethyl)butanamide
SMILESO=C(CCCc1nc(-c2ccc(F)cc2)no1)N(Cc1cccs1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C25H22FN3O4S/c26-18-8-6-17(7-9-18)25-27-23(33-28-25)4-1-5-24(30)29(16-20-3-2-14-34-20)19-10-11-21-22(15-19)32-13-12-31-21/h2-3,6-11,14-15H,1,4-5,12-13,16H2
InChIKeyKSYRNKVUKWIQCA-UHFFFAOYSA-N
MW479.53 g/mol
LogP5.26
Rot. Bonds8

About N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-(thiophen-2-ylmethyl)butanamide

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-(thiophen-2-ylmethyl)butanamide (PubChem CID 38925171) has the molecular formula C25H22FN3O4S and a molecular weight of 479.53 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-(thiophen-2-ylmethyl)butanamide.

Molecular Properties

Compound NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-(thiophen-2-ylmethyl)butanamide
PubChem CID38925171
Molecular FormulaC25H22FN3O4S
Molecular Weight479.53 g/mol
Exact Mass479.13
IUPAC NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-(thiophen-2-ylmethyl)butanamide
SMILESO=C(CCCc1nc(-c2ccc(F)cc2)no1)N(Cc1cccs1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C25H22FN3O4S/c26-18-8-6-17(7-9-18)25-27-23(33-28-25)4-1-5-24(30)29(16-20-3-2-14-34-20)19-10-11-21-22(15-19)32-13-12-31-21/h2-3,6-11,14-15H,1,4-5,12-13,16H2
InChIKeyKSYRNKVUKWIQCA-UHFFFAOYSA-N
XLogP5.26
TPSA77.69 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.53
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-thiophen-2-yl-N-(thiophen-2-ylmethyl)acetamide
CID 39708928
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]butanamide
CID 39705764
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(3-methyl-1,2,4-oxadiazol-5-yl)-N-(thiophen-2-ylmethyl)benzamide
CID 55531632
(E)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(4-fluorophenyl)-N-(thiophen-2-ylmethyl)prop-2-enamide
CID 18224661
N-(4-chlorophenyl)-4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-(pyridin-2-ylmethyl)butanamide
CID 55888962
3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-(thiophen-2-ylmethyl)propanamide
CID 29213758
[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanoate
CID 46659381
[2-[2,3-dihydro-1,4-benzodioxin-6-yl(thiophen-2-ylmethyl)amino]-2-oxoethyl] 3-(1,3-benzodioxol-5-yl)propanoate
CID 34315307
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-morpholin-4-ium-4-yl-N-(thiophen-2-ylmethyl)acetamide
CID 8009424
3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2,4-oxadiazol-5-yl]propanoic acid
CID 28806185
2-benzylsulfanyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(thiophen-2-ylmethyl)acetamide
CID 27995034
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(thiophen-2-ylmethyl)quinoxaline-2-carboxamide
CID 9119832

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-(thiophen-2-ylmethyl)butanamide?
The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-(thiophen-2-ylmethyl)butanamide (CID 38925171) is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-(thiophen-2-ylmethyl)butanamide.
What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-(thiophen-2-ylmethyl)butanamide?
The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-(thiophen-2-ylmethyl)butanamide is O=C(CCCc1nc(-c2ccc(F)cc2)no1)N(Cc1cccs1)c1ccc2c(c1)OCCO2.
What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-(thiophen-2-ylmethyl)butanamide?
The InChIKey is KSYRNKVUKWIQCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22FN3O4S/c26-18-8-6-17(7-9-18)25-27-23(33-28-25)4-1-5-24(30)29(16-20-3-2-14-34-20)19-10-11-21-22(15-19)32-13-12-31-21/h2-3,6-11,14-15H,1,4-5,12-13,16H2.
What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-(thiophen-2-ylmethyl)butanamide?
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-(thiophen-2-ylmethyl)butanamide has a molecular weight of 479.53 g/mol, XLogP of 5.26, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-(thiophen-2-ylmethyl)butanamide is sourced from PubChem (CID 38925171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).