6-fluoro-N-methyl-N-[1-(3-methyl-[1,2,4]triazolo[4,3-a]pyrazin-8-yl)azetidin-3-yl]-1,3-benzothiazol-2-amine

C17H16FN7S — CID 171334947

IUPAC6-fluoro-N-methyl-N-[1-(3-methyl-[1,2,4]triazolo[4,3-a]pyrazin-8-yl)azetidin-3-yl]-1,3-benzothiazol-2-amine
SMILESCc1nnc2c(N3CC(N(C)c4nc5ccc(F)cc5s4)C3)nccn12
InChIInChI=1S/C17H16FN7S/c1-10-21-22-16-15(19-5-6-25(10)16)24-8-12(9-24)23(2)17-20-13-4-3-11(18)7-14(13)26-17/h3-7,12H,8-9H2,1-2H3
InChIKeyAUDDIWXXYKOMTJ-UHFFFAOYSA-N
MW369.43 g/mol
LogP2.51
Rot. Bonds3

About 6-fluoro-N-methyl-N-[1-(3-methyl-[1,2,4]triazolo[4,3-a]pyrazin-8-yl)azetidin-3-yl]-1,3-benzothiazol-2-amine

6-fluoro-N-methyl-N-[1-(3-methyl-[1,2,4]triazolo[4,3-a]pyrazin-8-yl)azetidin-3-yl]-1,3-benzothiazol-2-amine (PubChem CID 171334947) has the molecular formula C17H16FN7S and a molecular weight of 369.43 g/mol. Its IUPAC name is 6-fluoro-N-methyl-N-[1-(3-methyl-[1,2,4]triazolo[4,3-a]pyrazin-8-yl)azetidin-3-yl]-1,3-benzothiazol-2-amine.

Molecular Properties

Compound Name6-fluoro-N-methyl-N-[1-(3-methyl-[1,2,4]triazolo[4,3-a]pyrazin-8-yl)azetidin-3-yl]-1,3-benzothiazol-2-amine
PubChem CID171334947
Molecular FormulaC17H16FN7S
Molecular Weight369.43 g/mol
Exact Mass369.12
IUPAC Name6-fluoro-N-methyl-N-[1-(3-methyl-[1,2,4]triazolo[4,3-a]pyrazin-8-yl)azetidin-3-yl]-1,3-benzothiazol-2-amine
SMILESCc1nnc2c(N3CC(N(C)c4nc5ccc(F)cc5s4)C3)nccn12
InChIInChI=1S/C17H16FN7S/c1-10-21-22-16-15(19-5-6-25(10)16)24-8-12(9-24)23(2)17-20-13-4-3-11(18)7-14(13)26-17/h3-7,12H,8-9H2,1-2H3
InChIKeyAUDDIWXXYKOMTJ-UHFFFAOYSA-N
XLogP2.51
TPSA62.45 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.43
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-N-methyl-N-[1-(3-methyl-[1,2,4]triazolo[4,3-a]pyrazin-8-yl)azetidin-3-yl]-1,3-benzothiazol-2-amine?
The IUPAC name of 6-fluoro-N-methyl-N-[1-(3-methyl-[1,2,4]triazolo[4,3-a]pyrazin-8-yl)azetidin-3-yl]-1,3-benzothiazol-2-amine (CID 171334947) is 6-fluoro-N-methyl-N-[1-(3-methyl-[1,2,4]triazolo[4,3-a]pyrazin-8-yl)azetidin-3-yl]-1,3-benzothiazol-2-amine.
What is the SMILES notation for 6-fluoro-N-methyl-N-[1-(3-methyl-[1,2,4]triazolo[4,3-a]pyrazin-8-yl)azetidin-3-yl]-1,3-benzothiazol-2-amine?
The canonical SMILES for 6-fluoro-N-methyl-N-[1-(3-methyl-[1,2,4]triazolo[4,3-a]pyrazin-8-yl)azetidin-3-yl]-1,3-benzothiazol-2-amine is Cc1nnc2c(N3CC(N(C)c4nc5ccc(F)cc5s4)C3)nccn12.
What is the InChIKey of 6-fluoro-N-methyl-N-[1-(3-methyl-[1,2,4]triazolo[4,3-a]pyrazin-8-yl)azetidin-3-yl]-1,3-benzothiazol-2-amine?
The InChIKey is AUDDIWXXYKOMTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FN7S/c1-10-21-22-16-15(19-5-6-25(10)16)24-8-12(9-24)23(2)17-20-13-4-3-11(18)7-14(13)26-17/h3-7,12H,8-9H2,1-2H3.
What are the key properties of 6-fluoro-N-methyl-N-[1-(3-methyl-[1,2,4]triazolo[4,3-a]pyrazin-8-yl)azetidin-3-yl]-1,3-benzothiazol-2-amine?
6-fluoro-N-methyl-N-[1-(3-methyl-[1,2,4]triazolo[4,3-a]pyrazin-8-yl)azetidin-3-yl]-1,3-benzothiazol-2-amine has a molecular weight of 369.43 g/mol, XLogP of 2.51, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-N-methyl-N-[1-(3-methyl-[1,2,4]triazolo[4,3-a]pyrazin-8-yl)azetidin-3-yl]-1,3-benzothiazol-2-amine is sourced from PubChem (CID 171334947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).