N'-[5-[(2-acetamido-1,3-benzothiazol-4-yl)oxy]pentyl]-N-butyloxamide

C20H28N4O4S — CID 66556971

IUPACN'-[5-[(2-acetamido-1,3-benzothiazol-4-yl)oxy]pentyl]-N-butyloxamide
SMILESCCCCNC(=O)C(=O)NCCCCCOc1cccc2sc(NC(C)=O)nc12
InChIInChI=1S/C20H28N4O4S/c1-3-4-11-21-18(26)19(27)22-12-6-5-7-13-28-15-9-8-10-16-17(15)24-20(29-16)23-14(2)25/h8-10H,3-7,11-13H2,1-2H3,(H,21,26)(H,22,27)(H,23,24,25)
InChIKeyJAQRNBAAWKQELP-UHFFFAOYSA-N
MW420.54 g/mol
LogP2.84
Rot. Bonds11

About N'-[5-[(2-acetamido-1,3-benzothiazol-4-yl)oxy]pentyl]-N-butyloxamide

N'-[5-[(2-acetamido-1,3-benzothiazol-4-yl)oxy]pentyl]-N-butyloxamide (PubChem CID 66556971) has the molecular formula C20H28N4O4S and a molecular weight of 420.54 g/mol. Its IUPAC name is N'-[5-[(2-acetamido-1,3-benzothiazol-4-yl)oxy]pentyl]-N-butyloxamide.

Molecular Properties

Compound NameN'-[5-[(2-acetamido-1,3-benzothiazol-4-yl)oxy]pentyl]-N-butyloxamide
PubChem CID66556971
Molecular FormulaC20H28N4O4S
Molecular Weight420.54 g/mol
Exact Mass420.18
IUPAC NameN'-[5-[(2-acetamido-1,3-benzothiazol-4-yl)oxy]pentyl]-N-butyloxamide
SMILESCCCCNC(=O)C(=O)NCCCCCOc1cccc2sc(NC(C)=O)nc12
InChIInChI=1S/C20H28N4O4S/c1-3-4-11-21-18(26)19(27)22-12-6-5-7-13-28-15-9-8-10-16-17(15)24-20(29-16)23-14(2)25/h8-10H,3-7,11-13H2,1-2H3,(H,21,26)(H,22,27)(H,23,24,25)
InChIKeyJAQRNBAAWKQELP-UHFFFAOYSA-N
XLogP2.84
TPSA109.42 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.54
LogP ≤ 52.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N'-[5-[(2-acetamido-1,3-benzothiazol-4-yl)oxy]pentyl]-N-butyloxamide?
The IUPAC name of N'-[5-[(2-acetamido-1,3-benzothiazol-4-yl)oxy]pentyl]-N-butyloxamide (CID 66556971) is N'-[5-[(2-acetamido-1,3-benzothiazol-4-yl)oxy]pentyl]-N-butyloxamide.
What is the SMILES notation for N'-[5-[(2-acetamido-1,3-benzothiazol-4-yl)oxy]pentyl]-N-butyloxamide?
The canonical SMILES for N'-[5-[(2-acetamido-1,3-benzothiazol-4-yl)oxy]pentyl]-N-butyloxamide is CCCCNC(=O)C(=O)NCCCCCOc1cccc2sc(NC(C)=O)nc12.
What is the InChIKey of N'-[5-[(2-acetamido-1,3-benzothiazol-4-yl)oxy]pentyl]-N-butyloxamide?
The InChIKey is JAQRNBAAWKQELP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O4S/c1-3-4-11-21-18(26)19(27)22-12-6-5-7-13-28-15-9-8-10-16-17(15)24-20(29-16)23-14(2)25/h8-10H,3-7,11-13H2,1-2H3,(H,21,26)(H,22,27)(H,23,24,25).
What are the key properties of N'-[5-[(2-acetamido-1,3-benzothiazol-4-yl)oxy]pentyl]-N-butyloxamide?
N'-[5-[(2-acetamido-1,3-benzothiazol-4-yl)oxy]pentyl]-N-butyloxamide has a molecular weight of 420.54 g/mol, XLogP of 2.84, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[5-[(2-acetamido-1,3-benzothiazol-4-yl)oxy]pentyl]-N-butyloxamide is sourced from PubChem (CID 66556971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).