N-[5-[(4-ethylsulfanylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-4-pentoxybenzamide

C23H27N3O3S — CID 43975392

IUPACN-[5-[(4-ethylsulfanylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-4-pentoxybenzamide
SMILESCCCCCOc1ccc(C(=O)Nc2nnc(Cc3ccc(SCC)cc3)o2)cc1
InChIInChI=1S/C23H27N3O3S/c1-3-5-6-15-28-19-11-9-18(10-12-19)22(27)24-23-26-25-21(29-23)16-17-7-13-20(14-8-17)30-4-2/h7-14H,3-6,15-16H2,1-2H3,(H,24,26,27)
InChIKeyXMUVGGKHMQXJCL-UHFFFAOYSA-N
MW425.55 g/mol
LogP5.59
Rot. Bonds11

About N-[5-[(4-ethylsulfanylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-4-pentoxybenzamide

N-[5-[(4-ethylsulfanylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-4-pentoxybenzamide (PubChem CID 43975392) has the molecular formula C23H27N3O3S and a molecular weight of 425.55 g/mol. Its IUPAC name is N-[5-[(4-ethylsulfanylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-4-pentoxybenzamide.

Molecular Properties

Compound NameN-[5-[(4-ethylsulfanylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-4-pentoxybenzamide
PubChem CID43975392
Molecular FormulaC23H27N3O3S
Molecular Weight425.55 g/mol
Exact Mass425.18
IUPAC NameN-[5-[(4-ethylsulfanylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-4-pentoxybenzamide
SMILESCCCCCOc1ccc(C(=O)Nc2nnc(Cc3ccc(SCC)cc3)o2)cc1
InChIInChI=1S/C23H27N3O3S/c1-3-5-6-15-28-19-11-9-18(10-12-19)22(27)24-23-26-25-21(29-23)16-17-7-13-20(14-8-17)30-4-2/h7-14H,3-6,15-16H2,1-2H3,(H,24,26,27)
InChIKeyXMUVGGKHMQXJCL-UHFFFAOYSA-N
XLogP5.59
TPSA77.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.55
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-ethoxy-N-[5-[(4-ethylsulfanylphenyl)methyl]-1,3,4-oxadiazol-2-yl]benzamide
CID 43975408
4-butoxy-N-[5-[(4-propan-2-ylphenyl)methyl]-1,3,4-oxadiazol-2-yl]benzamide
CID 43973453
N-[5-[(4-ethylsulfanylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-4-(trifluoromethyl)benzamide
CID 43975320
2-(4-ethoxyphenyl)-N-[5-[(4-ethylsulfanylphenyl)methyl]-1,3,4-oxadiazol-2-yl]acetamide
CID 43975495
N-[5-[(4-ethylsulfanylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-3,5-dimethylbenzamide
CID 43975536
3-bromo-N-[5-[(4-ethylsulfanylphenyl)methyl]-1,3,4-oxadiazol-2-yl]benzamide
CID 43975347
N-[5-[(4-ethylsulfanylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-2-(4-methoxyphenyl)acetamide
CID 43975494
N-[5-[(4-ethylsulfanylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-3-(4-methoxyphenyl)sulfanylpropanamide
CID 43975482
N-[5-[(4-ethylsulfanylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-2,5-dimethoxybenzamide
CID 43975517
N-[5-[(4-ethylsulfanylphenyl)methyl]-1,3,4-oxadiazol-2-yl]furan-2-carboxamide
CID 43975293
N-[5-(4-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]-4-ethylsulfanylbenzamide
CID 43975714
2,5-dichloro-N-[5-[(4-ethylsulfanylphenyl)methyl]-1,3,4-oxadiazol-2-yl]benzamide
CID 43975298

Frequently Asked Questions

What is the IUPAC name of N-[5-[(4-ethylsulfanylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-4-pentoxybenzamide?
The IUPAC name of N-[5-[(4-ethylsulfanylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-4-pentoxybenzamide (CID 43975392) is N-[5-[(4-ethylsulfanylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-4-pentoxybenzamide.
What is the SMILES notation for N-[5-[(4-ethylsulfanylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-4-pentoxybenzamide?
The canonical SMILES for N-[5-[(4-ethylsulfanylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-4-pentoxybenzamide is CCCCCOc1ccc(C(=O)Nc2nnc(Cc3ccc(SCC)cc3)o2)cc1.
What is the InChIKey of N-[5-[(4-ethylsulfanylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-4-pentoxybenzamide?
The InChIKey is XMUVGGKHMQXJCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O3S/c1-3-5-6-15-28-19-11-9-18(10-12-19)22(27)24-23-26-25-21(29-23)16-17-7-13-20(14-8-17)30-4-2/h7-14H,3-6,15-16H2,1-2H3,(H,24,26,27).
What are the key properties of N-[5-[(4-ethylsulfanylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-4-pentoxybenzamide?
N-[5-[(4-ethylsulfanylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-4-pentoxybenzamide has a molecular weight of 425.55 g/mol, XLogP of 5.59, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(4-ethylsulfanylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-4-pentoxybenzamide is sourced from PubChem (CID 43975392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).