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

C18H19FN4O5S — CID 122497696

IUPACN-[(2S)-1-[5-[(2-ethoxy-7-fluoro-1,3-benzothiazol-6-yl)oxy]pyrazin-2-yl]oxy-3-hydroxypropan-2-yl]acetamide
SMILESCCOc1nc2ccc(Oc3cnc(OC[C@H](CO)NC(C)=O)cn3)c(F)c2s1
InChIInChI=1S/C18H19FN4O5S/c1-3-26-18-23-12-4-5-13(16(19)17(12)29-18)28-15-7-20-14(6-21-15)27-9-11(8-24)22-10(2)25/h4-7,11,24H,3,8-9H2,1-2H3,(H,22,25)/t11-/m0/s1
InChIKeyNADDCYNDNWBHMY-NSHDSACASA-N
MW422.44 g/mol
LogP2.29
Rot. Bonds9

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

N-[(2S)-1-[5-[(2-ethoxy-7-fluoro-1,3-benzothiazol-6-yl)oxy]pyrazin-2-yl]oxy-3-hydroxypropan-2-yl]acetamide (PubChem CID 122497696) has the molecular formula C18H19FN4O5S and a molecular weight of 422.44 g/mol. Its IUPAC name is N-[(2S)-1-[5-[(2-ethoxy-7-fluoro-1,3-benzothiazol-6-yl)oxy]pyrazin-2-yl]oxy-3-hydroxypropan-2-yl]acetamide.

Molecular Properties

Compound NameN-[(2S)-1-[5-[(2-ethoxy-7-fluoro-1,3-benzothiazol-6-yl)oxy]pyrazin-2-yl]oxy-3-hydroxypropan-2-yl]acetamide
PubChem CID122497696
Molecular FormulaC18H19FN4O5S
Molecular Weight422.44 g/mol
Exact Mass422.11
IUPAC NameN-[(2S)-1-[5-[(2-ethoxy-7-fluoro-1,3-benzothiazol-6-yl)oxy]pyrazin-2-yl]oxy-3-hydroxypropan-2-yl]acetamide
SMILESCCOc1nc2ccc(Oc3cnc(OC[C@H](CO)NC(C)=O)cn3)c(F)c2s1
InChIInChI=1S/C18H19FN4O5S/c1-3-26-18-23-12-4-5-13(16(19)17(12)29-18)28-15-7-20-14(6-21-15)27-9-11(8-24)22-10(2)25/h4-7,11,24H,3,8-9H2,1-2H3,(H,22,25)/t11-/m0/s1
InChIKeyNADDCYNDNWBHMY-NSHDSACASA-N
XLogP2.29
TPSA115.69 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.44
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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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]oxy-3-hydroxypropan-2-yl]acetamide?
The IUPAC name of N-[(2S)-1-[5-[(2-ethoxy-7-fluoro-1,3-benzothiazol-6-yl)oxy]pyrazin-2-yl]oxy-3-hydroxypropan-2-yl]acetamide (CID 122497696) is N-[(2S)-1-[5-[(2-ethoxy-7-fluoro-1,3-benzothiazol-6-yl)oxy]pyrazin-2-yl]oxy-3-hydroxypropan-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]oxy-3-hydroxypropan-2-yl]acetamide?
The canonical SMILES for N-[(2S)-1-[5-[(2-ethoxy-7-fluoro-1,3-benzothiazol-6-yl)oxy]pyrazin-2-yl]oxy-3-hydroxypropan-2-yl]acetamide is CCOc1nc2ccc(Oc3cnc(OC[C@H](CO)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]oxy-3-hydroxypropan-2-yl]acetamide?
The InChIKey is NADDCYNDNWBHMY-NSHDSACASA-N. The full InChI is InChI=1S/C18H19FN4O5S/c1-3-26-18-23-12-4-5-13(16(19)17(12)29-18)28-15-7-20-14(6-21-15)27-9-11(8-24)22-10(2)25/h4-7,11,24H,3,8-9H2,1-2H3,(H,22,25)/t11-/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]oxy-3-hydroxypropan-2-yl]acetamide?
N-[(2S)-1-[5-[(2-ethoxy-7-fluoro-1,3-benzothiazol-6-yl)oxy]pyrazin-2-yl]oxy-3-hydroxypropan-2-yl]acetamide has a molecular weight of 422.44 g/mol, XLogP of 2.29, 9 rotatable bonds, 2 hydrogen bond donors, and 9 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]oxy-3-hydroxypropan-2-yl]acetamide is sourced from PubChem (CID 122497696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).