N-[(2S)-1-[5-[(2-ethoxy-7-fluoro-1,3-benzothiazol-6-yl)oxy]pyrazin-2-yl]oxypropan-2-yl]acetamide

C18H19FN4O4S — CID 122497452

IUPACN-[(2S)-1-[5-[(2-ethoxy-7-fluoro-1,3-benzothiazol-6-yl)oxy]pyrazin-2-yl]oxypropan-2-yl]acetamide
SMILESCCOc1nc2ccc(Oc3cnc(OC[C@H](C)NC(C)=O)cn3)c(F)c2s1
InChIInChI=1S/C18H19FN4O4S/c1-4-25-18-23-12-5-6-13(16(19)17(12)28-18)27-15-8-20-14(7-21-15)26-9-10(2)22-11(3)24/h5-8,10H,4,9H2,1-3H3,(H,22,24)/t10-/m0/s1
InChIKeyXCSXITRINNLQBS-JTQLQIEISA-N
MW406.44 g/mol
LogP3.32
Rot. Bonds8

About N-[(2S)-1-[5-[(2-ethoxy-7-fluoro-1,3-benzothiazol-6-yl)oxy]pyrazin-2-yl]oxypropan-2-yl]acetamide

N-[(2S)-1-[5-[(2-ethoxy-7-fluoro-1,3-benzothiazol-6-yl)oxy]pyrazin-2-yl]oxypropan-2-yl]acetamide (PubChem CID 122497452) has the molecular formula C18H19FN4O4S and a molecular weight of 406.44 g/mol. Its IUPAC name is N-[(2S)-1-[5-[(2-ethoxy-7-fluoro-1,3-benzothiazol-6-yl)oxy]pyrazin-2-yl]oxypropan-2-yl]acetamide.

Molecular Properties

Compound NameN-[(2S)-1-[5-[(2-ethoxy-7-fluoro-1,3-benzothiazol-6-yl)oxy]pyrazin-2-yl]oxypropan-2-yl]acetamide
PubChem CID122497452
Molecular FormulaC18H19FN4O4S
Molecular Weight406.44 g/mol
Exact Mass406.11
IUPAC NameN-[(2S)-1-[5-[(2-ethoxy-7-fluoro-1,3-benzothiazol-6-yl)oxy]pyrazin-2-yl]oxypropan-2-yl]acetamide
SMILESCCOc1nc2ccc(Oc3cnc(OC[C@H](C)NC(C)=O)cn3)c(F)c2s1
InChIInChI=1S/C18H19FN4O4S/c1-4-25-18-23-12-5-6-13(16(19)17(12)28-18)27-15-8-20-14(7-21-15)26-9-10(2)22-11(3)24/h5-8,10H,4,9H2,1-3H3,(H,22,24)/t10-/m0/s1
InChIKeyXCSXITRINNLQBS-JTQLQIEISA-N
XLogP3.32
TPSA95.46 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.44
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[5-[(2-ethoxy-7-fluoro-1,3-benzothiazol-6-yl)oxy]pyrazin-2-yl]oxypropan-2-yl]acetamide?
The IUPAC name of N-[(2S)-1-[5-[(2-ethoxy-7-fluoro-1,3-benzothiazol-6-yl)oxy]pyrazin-2-yl]oxypropan-2-yl]acetamide (CID 122497452) is N-[(2S)-1-[5-[(2-ethoxy-7-fluoro-1,3-benzothiazol-6-yl)oxy]pyrazin-2-yl]oxypropan-2-yl]acetamide.
What is the SMILES notation for N-[(2S)-1-[5-[(2-ethoxy-7-fluoro-1,3-benzothiazol-6-yl)oxy]pyrazin-2-yl]oxypropan-2-yl]acetamide?
The canonical SMILES for N-[(2S)-1-[5-[(2-ethoxy-7-fluoro-1,3-benzothiazol-6-yl)oxy]pyrazin-2-yl]oxypropan-2-yl]acetamide is CCOc1nc2ccc(Oc3cnc(OC[C@H](C)NC(C)=O)cn3)c(F)c2s1.
What is the InChIKey of N-[(2S)-1-[5-[(2-ethoxy-7-fluoro-1,3-benzothiazol-6-yl)oxy]pyrazin-2-yl]oxypropan-2-yl]acetamide?
The InChIKey is XCSXITRINNLQBS-JTQLQIEISA-N. The full InChI is InChI=1S/C18H19FN4O4S/c1-4-25-18-23-12-5-6-13(16(19)17(12)28-18)27-15-8-20-14(7-21-15)26-9-10(2)22-11(3)24/h5-8,10H,4,9H2,1-3H3,(H,22,24)/t10-/m0/s1.
What are the key properties of N-[(2S)-1-[5-[(2-ethoxy-7-fluoro-1,3-benzothiazol-6-yl)oxy]pyrazin-2-yl]oxypropan-2-yl]acetamide?
N-[(2S)-1-[5-[(2-ethoxy-7-fluoro-1,3-benzothiazol-6-yl)oxy]pyrazin-2-yl]oxypropan-2-yl]acetamide has a molecular weight of 406.44 g/mol, XLogP of 3.32, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[5-[(2-ethoxy-7-fluoro-1,3-benzothiazol-6-yl)oxy]pyrazin-2-yl]oxypropan-2-yl]acetamide is sourced from PubChem (CID 122497452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).