2-[3-[3-(3-methylphenyl)pyrazin-2-yl]azetidin-1-yl]-1,3-benzothiazole

C21H18N4S — CID 54675307

IUPAC2-[3-[3-(3-methylphenyl)pyrazin-2-yl]azetidin-1-yl]-1,3-benzothiazole
SMILESCc1cccc(-c2nccnc2C2CN(c3nc4ccccc4s3)C2)c1
InChIInChI=1S/C21H18N4S/c1-14-5-4-6-15(11-14)19-20(23-10-9-22-19)16-12-25(13-16)21-24-17-7-2-3-8-18(17)26-21/h2-11,16H,12-13H2,1H3
InChIKeyOWKLYJSZNHPWQW-UHFFFAOYSA-N
MW358.47 g/mol
LogP4.67
Rot. Bonds3

About 2-[3-[3-(3-methylphenyl)pyrazin-2-yl]azetidin-1-yl]-1,3-benzothiazole

2-[3-[3-(3-methylphenyl)pyrazin-2-yl]azetidin-1-yl]-1,3-benzothiazole (PubChem CID 54675307) has the molecular formula C21H18N4S and a molecular weight of 358.47 g/mol. Its IUPAC name is 2-[3-[3-(3-methylphenyl)pyrazin-2-yl]azetidin-1-yl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[3-[3-(3-methylphenyl)pyrazin-2-yl]azetidin-1-yl]-1,3-benzothiazole
PubChem CID54675307
Molecular FormulaC21H18N4S
Molecular Weight358.47 g/mol
Exact Mass358.13
IUPAC Name2-[3-[3-(3-methylphenyl)pyrazin-2-yl]azetidin-1-yl]-1,3-benzothiazole
SMILESCc1cccc(-c2nccnc2C2CN(c3nc4ccccc4s3)C2)c1
InChIInChI=1S/C21H18N4S/c1-14-5-4-6-15(11-14)19-20(23-10-9-22-19)16-12-25(13-16)21-24-17-7-2-3-8-18(17)26-21/h2-11,16H,12-13H2,1H3
InChIKeyOWKLYJSZNHPWQW-UHFFFAOYSA-N
XLogP4.67
TPSA41.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.47
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-(3-methylphenyl)pyrazin-2-yl]azetidin-1-yl]-1,3-benzothiazole?
The IUPAC name of 2-[3-[3-(3-methylphenyl)pyrazin-2-yl]azetidin-1-yl]-1,3-benzothiazole (CID 54675307) is 2-[3-[3-(3-methylphenyl)pyrazin-2-yl]azetidin-1-yl]-1,3-benzothiazole.
What is the SMILES notation for 2-[3-[3-(3-methylphenyl)pyrazin-2-yl]azetidin-1-yl]-1,3-benzothiazole?
The canonical SMILES for 2-[3-[3-(3-methylphenyl)pyrazin-2-yl]azetidin-1-yl]-1,3-benzothiazole is Cc1cccc(-c2nccnc2C2CN(c3nc4ccccc4s3)C2)c1.
What is the InChIKey of 2-[3-[3-(3-methylphenyl)pyrazin-2-yl]azetidin-1-yl]-1,3-benzothiazole?
The InChIKey is OWKLYJSZNHPWQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4S/c1-14-5-4-6-15(11-14)19-20(23-10-9-22-19)16-12-25(13-16)21-24-17-7-2-3-8-18(17)26-21/h2-11,16H,12-13H2,1H3.
What are the key properties of 2-[3-[3-(3-methylphenyl)pyrazin-2-yl]azetidin-1-yl]-1,3-benzothiazole?
2-[3-[3-(3-methylphenyl)pyrazin-2-yl]azetidin-1-yl]-1,3-benzothiazole has a molecular weight of 358.47 g/mol, XLogP of 4.67, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-(3-methylphenyl)pyrazin-2-yl]azetidin-1-yl]-1,3-benzothiazole is sourced from PubChem (CID 54675307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).