4-pentoxy-N-[5-(3-propan-2-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]benzamide

C23H27N3O5S — CID 41227499

IUPAC4-pentoxy-N-[5-(3-propan-2-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]benzamide
SMILESCCCCCOc1ccc(C(=O)Nc2nnc(-c3cccc(S(=O)(=O)C(C)C)c3)o2)cc1
InChIInChI=1S/C23H27N3O5S/c1-4-5-6-14-30-19-12-10-17(11-13-19)21(27)24-23-26-25-22(31-23)18-8-7-9-20(15-18)32(28,29)16(2)3/h7-13,15-16H,4-6,14H2,1-3H3,(H,24,26,27)
InChIKeyGBXMNTIABVJNSL-UHFFFAOYSA-N
MW457.55 g/mol
LogP4.74
Rot. Bonds10

About 4-pentoxy-N-[5-(3-propan-2-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]benzamide

4-pentoxy-N-[5-(3-propan-2-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]benzamide (PubChem CID 41227499) has the molecular formula C23H27N3O5S and a molecular weight of 457.55 g/mol. Its IUPAC name is 4-pentoxy-N-[5-(3-propan-2-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]benzamide.

Molecular Properties

Compound Name4-pentoxy-N-[5-(3-propan-2-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]benzamide
PubChem CID41227499
Molecular FormulaC23H27N3O5S
Molecular Weight457.55 g/mol
Exact Mass457.17
IUPAC Name4-pentoxy-N-[5-(3-propan-2-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]benzamide
SMILESCCCCCOc1ccc(C(=O)Nc2nnc(-c3cccc(S(=O)(=O)C(C)C)c3)o2)cc1
InChIInChI=1S/C23H27N3O5S/c1-4-5-6-14-30-19-12-10-17(11-13-19)21(27)24-23-26-25-22(31-23)18-8-7-9-20(15-18)32(28,29)16(2)3/h7-13,15-16H,4-6,14H2,1-3H3,(H,24,26,27)
InChIKeyGBXMNTIABVJNSL-UHFFFAOYSA-N
XLogP4.74
TPSA111.39 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.55
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-butoxy-N-[5-(4-propan-2-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]benzamide
CID 41226892
3-propan-2-ylsulfonyl-N-[5-(3-propan-2-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]benzamide
CID 41227747
3-butoxy-N-[5-(3-methylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]benzamide
CID 7578258
3-bromo-N-[5-(3-propan-2-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]benzamide
CID 41227338
4-butoxy-N-[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]benzamide
CID 7655666
4-butoxy-N-(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)benzamide
CID 4053542
3-butoxy-N-[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]benzamide
CID 4525703
N-[5-(3-propan-2-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]naphthalene-1-carboxamide
CID 41227527
N-[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]-3-pentoxybenzamide
CID 43976718
N-[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]-4-ethoxybenzamide
CID 16854371
N-[5-(3,4-diethoxyphenyl)-1,3,4-oxadiazol-2-yl]-3-pentoxybenzamide
CID 43975905
3-butoxy-N-[5-(4-methylsulfanylphenyl)-1,3,4-oxadiazol-2-yl]benzamide
CID 41028171

Frequently Asked Questions

What is the IUPAC name of 4-pentoxy-N-[5-(3-propan-2-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]benzamide?
The IUPAC name of 4-pentoxy-N-[5-(3-propan-2-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]benzamide (CID 41227499) is 4-pentoxy-N-[5-(3-propan-2-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]benzamide.
What is the SMILES notation for 4-pentoxy-N-[5-(3-propan-2-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]benzamide?
The canonical SMILES for 4-pentoxy-N-[5-(3-propan-2-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]benzamide is CCCCCOc1ccc(C(=O)Nc2nnc(-c3cccc(S(=O)(=O)C(C)C)c3)o2)cc1.
What is the InChIKey of 4-pentoxy-N-[5-(3-propan-2-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]benzamide?
The InChIKey is GBXMNTIABVJNSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O5S/c1-4-5-6-14-30-19-12-10-17(11-13-19)21(27)24-23-26-25-22(31-23)18-8-7-9-20(15-18)32(28,29)16(2)3/h7-13,15-16H,4-6,14H2,1-3H3,(H,24,26,27).
What are the key properties of 4-pentoxy-N-[5-(3-propan-2-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]benzamide?
4-pentoxy-N-[5-(3-propan-2-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]benzamide has a molecular weight of 457.55 g/mol, XLogP of 4.74, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-pentoxy-N-[5-(3-propan-2-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]benzamide is sourced from PubChem (CID 41227499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).