3-(1,3-benzothiazol-4-yloxy)-N-[4-(2-methoxyethoxy)cyclohexyl]cyclobutane-1-carboxamide

C21H28N2O4S — CID 134430274

IUPAC3-(1,3-benzothiazol-4-yloxy)-N-[4-(2-methoxyethoxy)cyclohexyl]cyclobutane-1-carboxamide
SMILESCOCCOC1CCC(NC(=O)C2CC(Oc3cccc4scnc34)C2)CC1
InChIInChI=1S/C21H28N2O4S/c1-25-9-10-26-16-7-5-15(6-8-16)23-21(24)14-11-17(12-14)27-18-3-2-4-19-20(18)22-13-28-19/h2-4,13-17H,5-12H2,1H3,(H,23,24)
InChIKeyLHRCNNFDKDKPLL-UHFFFAOYSA-N
MW404.53 g/mol
LogP3.54
Rot. Bonds8

About 3-(1,3-benzothiazol-4-yloxy)-N-[4-(2-methoxyethoxy)cyclohexyl]cyclobutane-1-carboxamide

3-(1,3-benzothiazol-4-yloxy)-N-[4-(2-methoxyethoxy)cyclohexyl]cyclobutane-1-carboxamide (PubChem CID 134430274) has the molecular formula C21H28N2O4S and a molecular weight of 404.53 g/mol. Its IUPAC name is 3-(1,3-benzothiazol-4-yloxy)-N-[4-(2-methoxyethoxy)cyclohexyl]cyclobutane-1-carboxamide.

Molecular Properties

Compound Name3-(1,3-benzothiazol-4-yloxy)-N-[4-(2-methoxyethoxy)cyclohexyl]cyclobutane-1-carboxamide
PubChem CID134430274
Molecular FormulaC21H28N2O4S
Molecular Weight404.53 g/mol
Exact Mass404.18
IUPAC Name3-(1,3-benzothiazol-4-yloxy)-N-[4-(2-methoxyethoxy)cyclohexyl]cyclobutane-1-carboxamide
SMILESCOCCOC1CCC(NC(=O)C2CC(Oc3cccc4scnc34)C2)CC1
InChIInChI=1S/C21H28N2O4S/c1-25-9-10-26-16-7-5-15(6-8-16)23-21(24)14-11-17(12-14)27-18-3-2-4-19-20(18)22-13-28-19/h2-4,13-17H,5-12H2,1H3,(H,23,24)
InChIKeyLHRCNNFDKDKPLL-UHFFFAOYSA-N
XLogP3.54
TPSA69.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.53
LogP ≤ 53.54
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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Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzothiazol-4-yloxy)-N-[4-(2-methoxyethoxy)cyclohexyl]cyclobutane-1-carboxamide?
The IUPAC name of 3-(1,3-benzothiazol-4-yloxy)-N-[4-(2-methoxyethoxy)cyclohexyl]cyclobutane-1-carboxamide (CID 134430274) is 3-(1,3-benzothiazol-4-yloxy)-N-[4-(2-methoxyethoxy)cyclohexyl]cyclobutane-1-carboxamide.
What is the SMILES notation for 3-(1,3-benzothiazol-4-yloxy)-N-[4-(2-methoxyethoxy)cyclohexyl]cyclobutane-1-carboxamide?
The canonical SMILES for 3-(1,3-benzothiazol-4-yloxy)-N-[4-(2-methoxyethoxy)cyclohexyl]cyclobutane-1-carboxamide is COCCOC1CCC(NC(=O)C2CC(Oc3cccc4scnc34)C2)CC1.
What is the InChIKey of 3-(1,3-benzothiazol-4-yloxy)-N-[4-(2-methoxyethoxy)cyclohexyl]cyclobutane-1-carboxamide?
The InChIKey is LHRCNNFDKDKPLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O4S/c1-25-9-10-26-16-7-5-15(6-8-16)23-21(24)14-11-17(12-14)27-18-3-2-4-19-20(18)22-13-28-19/h2-4,13-17H,5-12H2,1H3,(H,23,24).
What are the key properties of 3-(1,3-benzothiazol-4-yloxy)-N-[4-(2-methoxyethoxy)cyclohexyl]cyclobutane-1-carboxamide?
3-(1,3-benzothiazol-4-yloxy)-N-[4-(2-methoxyethoxy)cyclohexyl]cyclobutane-1-carboxamide has a molecular weight of 404.53 g/mol, XLogP of 3.54, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzothiazol-4-yloxy)-N-[4-(2-methoxyethoxy)cyclohexyl]cyclobutane-1-carboxamide is sourced from PubChem (CID 134430274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).