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

C18H19N7OS — CID 171327687

IUPAC5-methoxy-N-methyl-N-[1-(3-methyl-[1,2,4]triazolo[4,3-a]pyrazin-8-yl)azetidin-3-yl]-1,3-benzothiazol-2-amine
SMILESCOc1ccc2sc(N(C)C3CN(c4nccn5c(C)nnc45)C3)nc2c1
InChIInChI=1S/C18H19N7OS/c1-11-21-22-17-16(19-6-7-25(11)17)24-9-12(10-24)23(2)18-20-14-8-13(26-3)4-5-15(14)27-18/h4-8,12H,9-10H2,1-3H3
InChIKeyLPDQAHWJNVJZLV-UHFFFAOYSA-N
MW381.47 g/mol
LogP2.38
Rot. Bonds4

About 5-methoxy-N-methyl-N-[1-(3-methyl-[1,2,4]triazolo[4,3-a]pyrazin-8-yl)azetidin-3-yl]-1,3-benzothiazol-2-amine

5-methoxy-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 171327687) has the molecular formula C18H19N7OS and a molecular weight of 381.47 g/mol. Its IUPAC name is 5-methoxy-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 Name5-methoxy-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 CID171327687
Molecular FormulaC18H19N7OS
Molecular Weight381.47 g/mol
Exact Mass381.14
IUPAC Name5-methoxy-N-methyl-N-[1-(3-methyl-[1,2,4]triazolo[4,3-a]pyrazin-8-yl)azetidin-3-yl]-1,3-benzothiazol-2-amine
SMILESCOc1ccc2sc(N(C)C3CN(c4nccn5c(C)nnc45)C3)nc2c1
InChIInChI=1S/C18H19N7OS/c1-11-21-22-17-16(19-6-7-25(11)17)24-9-12(10-24)23(2)18-20-14-8-13(26-3)4-5-15(14)27-18/h4-8,12H,9-10H2,1-3H3
InChIKeyLPDQAHWJNVJZLV-UHFFFAOYSA-N
XLogP2.38
TPSA71.68 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.47
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-methoxy-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 5-methoxy-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 171327687) is 5-methoxy-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 5-methoxy-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 5-methoxy-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 COc1ccc2sc(N(C)C3CN(c4nccn5c(C)nnc45)C3)nc2c1.
What is the InChIKey of 5-methoxy-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 LPDQAHWJNVJZLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N7OS/c1-11-21-22-17-16(19-6-7-25(11)17)24-9-12(10-24)23(2)18-20-14-8-13(26-3)4-5-15(14)27-18/h4-8,12H,9-10H2,1-3H3.
What are the key properties of 5-methoxy-N-methyl-N-[1-(3-methyl-[1,2,4]triazolo[4,3-a]pyrazin-8-yl)azetidin-3-yl]-1,3-benzothiazol-2-amine?
5-methoxy-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 381.47 g/mol, XLogP of 2.38, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-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 171327687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).