3-(1,3-benzothiazol-4-yloxy)-N-(1-pyridin-2-ylpyrrolidin-3-yl)cyclobutane-1-carboxamide

C21H22N4O2S — CID 134430969

IUPAC3-(1,3-benzothiazol-4-yloxy)-N-(1-pyridin-2-ylpyrrolidin-3-yl)cyclobutane-1-carboxamide
SMILESO=C(NC1CCN(c2ccccn2)C1)C1CC(Oc2cccc3scnc23)C1
InChIInChI=1S/C21H22N4O2S/c26-21(24-15-7-9-25(12-15)19-6-1-2-8-22-19)14-10-16(11-14)27-17-4-3-5-18-20(17)23-13-28-18/h1-6,8,13-16H,7,9-12H2,(H,24,26)
InChIKeyIRGIJQHHFLHECZ-UHFFFAOYSA-N
MW394.50 g/mol
LogP3.24
Rot. Bonds5

About 3-(1,3-benzothiazol-4-yloxy)-N-(1-pyridin-2-ylpyrrolidin-3-yl)cyclobutane-1-carboxamide

3-(1,3-benzothiazol-4-yloxy)-N-(1-pyridin-2-ylpyrrolidin-3-yl)cyclobutane-1-carboxamide (PubChem CID 134430969) has the molecular formula C21H22N4O2S and a molecular weight of 394.50 g/mol. Its IUPAC name is 3-(1,3-benzothiazol-4-yloxy)-N-(1-pyridin-2-ylpyrrolidin-3-yl)cyclobutane-1-carboxamide.

Molecular Properties

Compound Name3-(1,3-benzothiazol-4-yloxy)-N-(1-pyridin-2-ylpyrrolidin-3-yl)cyclobutane-1-carboxamide
PubChem CID134430969
Molecular FormulaC21H22N4O2S
Molecular Weight394.50 g/mol
Exact Mass394.15
IUPAC Name3-(1,3-benzothiazol-4-yloxy)-N-(1-pyridin-2-ylpyrrolidin-3-yl)cyclobutane-1-carboxamide
SMILESO=C(NC1CCN(c2ccccn2)C1)C1CC(Oc2cccc3scnc23)C1
InChIInChI=1S/C21H22N4O2S/c26-21(24-15-7-9-25(12-15)19-6-1-2-8-22-19)14-10-16(11-14)27-17-4-3-5-18-20(17)23-13-28-18/h1-6,8,13-16H,7,9-12H2,(H,24,26)
InChIKeyIRGIJQHHFLHECZ-UHFFFAOYSA-N
XLogP3.24
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.50
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzothiazol-4-yloxy)-N-(1-pyridin-2-ylpyrrolidin-3-yl)cyclobutane-1-carboxamide?
The IUPAC name of 3-(1,3-benzothiazol-4-yloxy)-N-(1-pyridin-2-ylpyrrolidin-3-yl)cyclobutane-1-carboxamide (CID 134430969) is 3-(1,3-benzothiazol-4-yloxy)-N-(1-pyridin-2-ylpyrrolidin-3-yl)cyclobutane-1-carboxamide.
What is the SMILES notation for 3-(1,3-benzothiazol-4-yloxy)-N-(1-pyridin-2-ylpyrrolidin-3-yl)cyclobutane-1-carboxamide?
The canonical SMILES for 3-(1,3-benzothiazol-4-yloxy)-N-(1-pyridin-2-ylpyrrolidin-3-yl)cyclobutane-1-carboxamide is O=C(NC1CCN(c2ccccn2)C1)C1CC(Oc2cccc3scnc23)C1.
What is the InChIKey of 3-(1,3-benzothiazol-4-yloxy)-N-(1-pyridin-2-ylpyrrolidin-3-yl)cyclobutane-1-carboxamide?
The InChIKey is IRGIJQHHFLHECZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O2S/c26-21(24-15-7-9-25(12-15)19-6-1-2-8-22-19)14-10-16(11-14)27-17-4-3-5-18-20(17)23-13-28-18/h1-6,8,13-16H,7,9-12H2,(H,24,26).
What are the key properties of 3-(1,3-benzothiazol-4-yloxy)-N-(1-pyridin-2-ylpyrrolidin-3-yl)cyclobutane-1-carboxamide?
3-(1,3-benzothiazol-4-yloxy)-N-(1-pyridin-2-ylpyrrolidin-3-yl)cyclobutane-1-carboxamide has a molecular weight of 394.50 g/mol, XLogP of 3.24, 5 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-(1-pyridin-2-ylpyrrolidin-3-yl)cyclobutane-1-carboxamide is sourced from PubChem (CID 134430969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).