1,3-benzothiazol-2-yl-[3-(3-phenylpyrazin-2-yl)azetidin-1-yl]methanone

C21H16N4OS — CID 58546725

IUPAC1,3-benzothiazol-2-yl-[3-(3-phenylpyrazin-2-yl)azetidin-1-yl]methanone
SMILESO=C(c1nc2ccccc2s1)N1CC(c2nccnc2-c2ccccc2)C1
InChIInChI=1S/C21H16N4OS/c26-21(20-24-16-8-4-5-9-17(16)27-20)25-12-15(13-25)19-18(22-10-11-23-19)14-6-2-1-3-7-14/h1-11,15H,12-13H2
InChIKeyZANCFGZXXVTYDU-UHFFFAOYSA-N
MW372.45 g/mol
LogP3.99
Rot. Bonds3

About 1,3-benzothiazol-2-yl-[3-(3-phenylpyrazin-2-yl)azetidin-1-yl]methanone

1,3-benzothiazol-2-yl-[3-(3-phenylpyrazin-2-yl)azetidin-1-yl]methanone (PubChem CID 58546725) has the molecular formula C21H16N4OS and a molecular weight of 372.45 g/mol. Its IUPAC name is 1,3-benzothiazol-2-yl-[3-(3-phenylpyrazin-2-yl)azetidin-1-yl]methanone.

Molecular Properties

Compound Name1,3-benzothiazol-2-yl-[3-(3-phenylpyrazin-2-yl)azetidin-1-yl]methanone
PubChem CID58546725
Molecular FormulaC21H16N4OS
Molecular Weight372.45 g/mol
Exact Mass372.10
IUPAC Name1,3-benzothiazol-2-yl-[3-(3-phenylpyrazin-2-yl)azetidin-1-yl]methanone
SMILESO=C(c1nc2ccccc2s1)N1CC(c2nccnc2-c2ccccc2)C1
InChIInChI=1S/C21H16N4OS/c26-21(20-24-16-8-4-5-9-17(16)27-20)25-12-15(13-25)19-18(22-10-11-23-19)14-6-2-1-3-7-14/h1-11,15H,12-13H2
InChIKeyZANCFGZXXVTYDU-UHFFFAOYSA-N
XLogP3.99
TPSA58.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.45
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ML300-based SC inhibitor 14
CID 156027215
ML300-based SC inhibitor 27
CID 156027224
2-[4-[4-(Pyridin-3-ylmethyl)piperazin-1-yl]phenyl]-1,3-benzothiazole
CID 71292342
Benzo[d]thiazol-2-yl(4-(2-(trifluoromethyl)phenyl)piperidin-1-yl)methanone
CID 117606941
US10377753, Example 386
CID 124176242
2-(4-Benzothiazol-2-yl-piperidin-1-yl)-N-benzyl-acetamide
CID 1453050
N-[3-(1,3-benzothiazol-2-yl)phenyl]-N-(pyridin-3-ylmethyl)acetamide
CID 1867212
2-Ethyl-N-(3-{[1,3]thiazolo[5,4-B]pyridin-2-YL}phenyl)butanamide
CID 3515111
1-((4-(6-Benzylthiazolo[5,4-b]pyridin-2-yl)-3-fluorophenyl)methyl)azetidine-3-carboxylic acid
CID 53318125
(4-Benzhydrylpiperazin-1-yl)-(1,3-benzothiazol-2-yl)methanone
CID 117978286
2-[3-[3-(3-Methylphenyl)pyrazin-2-yl]azetidin-1-yl]-1,3-benzothiazole
CID 54675307
US10377753, Example 279
CID 124176129

Frequently Asked Questions

What is the IUPAC name of 1,3-benzothiazol-2-yl-[3-(3-phenylpyrazin-2-yl)azetidin-1-yl]methanone?
The IUPAC name of 1,3-benzothiazol-2-yl-[3-(3-phenylpyrazin-2-yl)azetidin-1-yl]methanone (CID 58546725) is 1,3-benzothiazol-2-yl-[3-(3-phenylpyrazin-2-yl)azetidin-1-yl]methanone.
What is the SMILES notation for 1,3-benzothiazol-2-yl-[3-(3-phenylpyrazin-2-yl)azetidin-1-yl]methanone?
The canonical SMILES for 1,3-benzothiazol-2-yl-[3-(3-phenylpyrazin-2-yl)azetidin-1-yl]methanone is O=C(c1nc2ccccc2s1)N1CC(c2nccnc2-c2ccccc2)C1.
What is the InChIKey of 1,3-benzothiazol-2-yl-[3-(3-phenylpyrazin-2-yl)azetidin-1-yl]methanone?
The InChIKey is ZANCFGZXXVTYDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N4OS/c26-21(20-24-16-8-4-5-9-17(16)27-20)25-12-15(13-25)19-18(22-10-11-23-19)14-6-2-1-3-7-14/h1-11,15H,12-13H2.
What are the key properties of 1,3-benzothiazol-2-yl-[3-(3-phenylpyrazin-2-yl)azetidin-1-yl]methanone?
1,3-benzothiazol-2-yl-[3-(3-phenylpyrazin-2-yl)azetidin-1-yl]methanone has a molecular weight of 372.45 g/mol, XLogP of 3.99, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzothiazol-2-yl-[3-(3-phenylpyrazin-2-yl)azetidin-1-yl]methanone is sourced from PubChem (CID 58546725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).