2-(1,3-benzothiazol-2-ylmethoxy)-N-[5-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)pentyl]acetamide

C21H22N4O3S2 — CID 24550878

IUPAC2-(1,3-benzothiazol-2-ylmethoxy)-N-[5-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)pentyl]acetamide
SMILESO=C(COCc1nc2ccccc2s1)NCCCCCc1nc(-c2cccs2)no1
InChIInChI=1S/C21H22N4O3S2/c26-18(13-27-14-20-23-15-7-3-4-8-16(15)30-20)22-11-5-1-2-10-19-24-21(25-28-19)17-9-6-12-29-17/h3-4,6-9,12H,1-2,5,10-11,13-14H2,(H,22,26)
InChIKeyMLUOZBFXXPKJRQ-UHFFFAOYSA-N
MW442.57 g/mol
LogP4.45
Rot. Bonds11

About 2-(1,3-benzothiazol-2-ylmethoxy)-N-[5-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)pentyl]acetamide

2-(1,3-benzothiazol-2-ylmethoxy)-N-[5-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)pentyl]acetamide (PubChem CID 24550878) has the molecular formula C21H22N4O3S2 and a molecular weight of 442.57 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-ylmethoxy)-N-[5-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)pentyl]acetamide.

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-ylmethoxy)-N-[5-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)pentyl]acetamide
PubChem CID24550878
Molecular FormulaC21H22N4O3S2
Molecular Weight442.57 g/mol
Exact Mass442.11
IUPAC Name2-(1,3-benzothiazol-2-ylmethoxy)-N-[5-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)pentyl]acetamide
SMILESO=C(COCc1nc2ccccc2s1)NCCCCCc1nc(-c2cccs2)no1
InChIInChI=1S/C21H22N4O3S2/c26-18(13-27-14-20-23-15-7-3-4-8-16(15)30-20)22-11-5-1-2-10-19-24-21(25-28-19)17-9-6-12-29-17/h3-4,6-9,12H,1-2,5,10-11,13-14H2,(H,22,26)
InChIKeyMLUOZBFXXPKJRQ-UHFFFAOYSA-N
XLogP4.45
TPSA90.14 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.57
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-(2-fluorophenyl)-N-[5-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)pentyl]acetamide
CID 24504993
2-(4-methylphenyl)-N-[5-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)pentyl]acetamide
CID 9144259
ethyl N-[5-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)pentyl]carbamate
CID 9144032
N-[5-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)pentyl]quinoline-2-carboxamide
CID 9144052
N-[2-oxo-2-[5-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)pentylamino]ethyl]thiophene-2-carboxamide
CID 24550889
2-fluoro-N-[5-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)pentyl]benzamide
CID 9144215
3-(5-phenyl-1,3,4-oxadiazol-2-yl)-N-[5-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)pentyl]propanamide
CID 24505024
2-(4-methoxyphenyl)sulfanyl-N-[5-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)pentyl]acetamide
CID 9144239
N-(4-phenoxybutyl)-3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propanamide
CID 18120241
N-[5-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)pentyl]-4-(2,2,2-trifluoroethoxymethyl)benzamide
CID 24625234
4-methyl-2-thiophen-2-yl-N-[5-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)pentyl]-1,3-thiazole-5-carboxamide
CID 24517351
2-methyl-4-phenyl-N-[5-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)pentyl]-1,3-thiazole-5-carboxamide
CID 24505031

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-ylmethoxy)-N-[5-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)pentyl]acetamide?
The IUPAC name of 2-(1,3-benzothiazol-2-ylmethoxy)-N-[5-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)pentyl]acetamide (CID 24550878) is 2-(1,3-benzothiazol-2-ylmethoxy)-N-[5-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)pentyl]acetamide.
What is the SMILES notation for 2-(1,3-benzothiazol-2-ylmethoxy)-N-[5-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)pentyl]acetamide?
The canonical SMILES for 2-(1,3-benzothiazol-2-ylmethoxy)-N-[5-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)pentyl]acetamide is O=C(COCc1nc2ccccc2s1)NCCCCCc1nc(-c2cccs2)no1.
What is the InChIKey of 2-(1,3-benzothiazol-2-ylmethoxy)-N-[5-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)pentyl]acetamide?
The InChIKey is MLUOZBFXXPKJRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O3S2/c26-18(13-27-14-20-23-15-7-3-4-8-16(15)30-20)22-11-5-1-2-10-19-24-21(25-28-19)17-9-6-12-29-17/h3-4,6-9,12H,1-2,5,10-11,13-14H2,(H,22,26).
What are the key properties of 2-(1,3-benzothiazol-2-ylmethoxy)-N-[5-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)pentyl]acetamide?
2-(1,3-benzothiazol-2-ylmethoxy)-N-[5-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)pentyl]acetamide has a molecular weight of 442.57 g/mol, XLogP of 4.45, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzothiazol-2-ylmethoxy)-N-[5-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)pentyl]acetamide is sourced from PubChem (CID 24550878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).