5-[2-[3-(1,3-benzothiazol-2-ylamino)cyclobutyl]oxy-3-pyridinyl]pyridine-2-carboxamide

C22H19N5O2S — CID 54669872

IUPAC5-[2-[3-(1,3-benzothiazol-2-ylamino)cyclobutyl]oxy-3-pyridinyl]pyridine-2-carboxamide
SMILESNC(=O)c1ccc(-c2cccnc2OC2CC(Nc3nc4ccccc4s3)C2)cn1
InChIInChI=1S/C22H19N5O2S/c23-20(28)18-8-7-13(12-25-18)16-4-3-9-24-21(16)29-15-10-14(11-15)26-22-27-17-5-1-2-6-19(17)30-22/h1-9,12,14-15H,10-11H2,(H2,23,28)(H,26,27)
InChIKeyPZAZNWWFSGCNFA-UHFFFAOYSA-N
MW417.49 g/mol
LogP3.87
Rot. Bonds6

About 5-[2-[3-(1,3-benzothiazol-2-ylamino)cyclobutyl]oxy-3-pyridinyl]pyridine-2-carboxamide

5-[2-[3-(1,3-benzothiazol-2-ylamino)cyclobutyl]oxy-3-pyridinyl]pyridine-2-carboxamide (PubChem CID 54669872) has the molecular formula C22H19N5O2S and a molecular weight of 417.49 g/mol. Its IUPAC name is 5-[2-[3-(1,3-benzothiazol-2-ylamino)cyclobutyl]oxy-3-pyridinyl]pyridine-2-carboxamide.

Molecular Properties

Compound Name5-[2-[3-(1,3-benzothiazol-2-ylamino)cyclobutyl]oxy-3-pyridinyl]pyridine-2-carboxamide
PubChem CID54669872
Molecular FormulaC22H19N5O2S
Molecular Weight417.49 g/mol
Exact Mass417.13
IUPAC Name5-[2-[3-(1,3-benzothiazol-2-ylamino)cyclobutyl]oxy-3-pyridinyl]pyridine-2-carboxamide
SMILESNC(=O)c1ccc(-c2cccnc2OC2CC(Nc3nc4ccccc4s3)C2)cn1
InChIInChI=1S/C22H19N5O2S/c23-20(28)18-8-7-13(12-25-18)16-4-3-9-24-21(16)29-15-10-14(11-15)26-22-27-17-5-1-2-6-19(17)30-22/h1-9,12,14-15H,10-11H2,(H2,23,28)(H,26,27)
InChIKeyPZAZNWWFSGCNFA-UHFFFAOYSA-N
XLogP3.87
TPSA103.02 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.49
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[3-(1,3-benzothiazol-2-ylamino)cyclobutyl]oxy-3-pyridinyl]pyridine-2-carboxamide?
The IUPAC name of 5-[2-[3-(1,3-benzothiazol-2-ylamino)cyclobutyl]oxy-3-pyridinyl]pyridine-2-carboxamide (CID 54669872) is 5-[2-[3-(1,3-benzothiazol-2-ylamino)cyclobutyl]oxy-3-pyridinyl]pyridine-2-carboxamide.
What is the SMILES notation for 5-[2-[3-(1,3-benzothiazol-2-ylamino)cyclobutyl]oxy-3-pyridinyl]pyridine-2-carboxamide?
The canonical SMILES for 5-[2-[3-(1,3-benzothiazol-2-ylamino)cyclobutyl]oxy-3-pyridinyl]pyridine-2-carboxamide is NC(=O)c1ccc(-c2cccnc2OC2CC(Nc3nc4ccccc4s3)C2)cn1.
What is the InChIKey of 5-[2-[3-(1,3-benzothiazol-2-ylamino)cyclobutyl]oxy-3-pyridinyl]pyridine-2-carboxamide?
The InChIKey is PZAZNWWFSGCNFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N5O2S/c23-20(28)18-8-7-13(12-25-18)16-4-3-9-24-21(16)29-15-10-14(11-15)26-22-27-17-5-1-2-6-19(17)30-22/h1-9,12,14-15H,10-11H2,(H2,23,28)(H,26,27).
What are the key properties of 5-[2-[3-(1,3-benzothiazol-2-ylamino)cyclobutyl]oxy-3-pyridinyl]pyridine-2-carboxamide?
5-[2-[3-(1,3-benzothiazol-2-ylamino)cyclobutyl]oxy-3-pyridinyl]pyridine-2-carboxamide has a molecular weight of 417.49 g/mol, XLogP of 3.87, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[3-(1,3-benzothiazol-2-ylamino)cyclobutyl]oxy-3-pyridinyl]pyridine-2-carboxamide is sourced from PubChem (CID 54669872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).