N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-4-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]butanamide

C23H20N4O5S — CID 55649839

IUPACN-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-4-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]butanamide
SMILESCOc1ccc(-c2noc(CCCC(=O)Nc3nc(-c4ccc5c(c4)OCO5)cs3)n2)cc1
InChIInChI=1S/C23H20N4O5S/c1-29-16-8-5-14(6-9-16)22-26-21(32-27-22)4-2-3-20(28)25-23-24-17(12-33-23)15-7-10-18-19(11-15)31-13-30-18/h5-12H,2-4,13H2,1H3,(H,24,25,28)
InChIKeyACGSPSAQTIUDKR-UHFFFAOYSA-N
MW464.50 g/mol
LogP4.56
Rot. Bonds8

About N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-4-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]butanamide

N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-4-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]butanamide (PubChem CID 55649839) has the molecular formula C23H20N4O5S and a molecular weight of 464.50 g/mol. Its IUPAC name is N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-4-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]butanamide.

Molecular Properties

Compound NameN-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-4-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]butanamide
PubChem CID55649839
Molecular FormulaC23H20N4O5S
Molecular Weight464.50 g/mol
Exact Mass464.12
IUPAC NameN-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-4-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]butanamide
SMILESCOc1ccc(-c2noc(CCCC(=O)Nc3nc(-c4ccc5c(c4)OCO5)cs3)n2)cc1
InChIInChI=1S/C23H20N4O5S/c1-29-16-8-5-14(6-9-16)22-26-21(32-27-22)4-2-3-20(28)25-23-24-17(12-33-23)15-7-10-18-19(11-15)31-13-30-18/h5-12H,2-4,13H2,1H3,(H,24,25,28)
InChIKeyACGSPSAQTIUDKR-UHFFFAOYSA-N
XLogP4.56
TPSA108.60 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.50
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

methyl 4-[2-[4-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]butanoylamino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylate
CID 55651520
4-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-(4-methyl-1,3-thiazol-2-yl)butanamide
CID 23613878
N-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]-4-(3-phenyl-1,2,4-oxadiazol-5-yl)butanamide
CID 71296571
4-amino-N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]butanamide;hydrochloride
CID 119268544
N-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]-3-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 60546331
3-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-[4-(2,4-dimethoxyphenyl)-1,3-thiazol-2-yl]propanamide
CID 37002957
3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]propanamide
CID 17354519
2-(4-acetylphenoxy)-N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]acetamide
CID 17430597
N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-3-phenoxypropanamide
CID 30728939
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 3239217
N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-2,5-dimethoxybenzamide
CID 16848719
N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-4-pyrrol-1-ylbutanamide
CID 127255198

Frequently Asked Questions

What is the IUPAC name of N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-4-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]butanamide?
The IUPAC name of N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-4-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]butanamide (CID 55649839) is N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-4-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]butanamide.
What is the SMILES notation for N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-4-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]butanamide?
The canonical SMILES for N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-4-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]butanamide is COc1ccc(-c2noc(CCCC(=O)Nc3nc(-c4ccc5c(c4)OCO5)cs3)n2)cc1.
What is the InChIKey of N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-4-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]butanamide?
The InChIKey is ACGSPSAQTIUDKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N4O5S/c1-29-16-8-5-14(6-9-16)22-26-21(32-27-22)4-2-3-20(28)25-23-24-17(12-33-23)15-7-10-18-19(11-15)31-13-30-18/h5-12H,2-4,13H2,1H3,(H,24,25,28).
What are the key properties of N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-4-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]butanamide?
N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-4-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]butanamide has a molecular weight of 464.50 g/mol, XLogP of 4.56, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-4-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]butanamide is sourced from PubChem (CID 55649839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).