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

C19H19F3N4O3S — CID 122497545

IUPACN-[(2S,3S)-3-[5-[[2-(1,1-difluoroethyl)-7-fluoro-1,3-benzothiazol-6-yl]oxy]pyrazin-2-yl]oxybutan-2-yl]acetamide
SMILESCC(=O)N[C@@H](C)[C@H](C)Oc1cnc(Oc2ccc3nc(C(C)(F)F)sc3c2F)cn1
InChIInChI=1S/C19H19F3N4O3S/c1-9(25-11(3)27)10(2)28-14-7-24-15(8-23-14)29-13-6-5-12-17(16(13)20)30-18(26-12)19(4,21)22/h5-10H,1-4H3,(H,25,27)/t9-,10-/m0/s1
InChIKeyGBRBFQKJWZHHLM-UWVGGRQHSA-N
MW440.45 g/mol
LogP4.42
Rot. Bonds7

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

N-[(2S,3S)-3-[5-[[2-(1,1-difluoroethyl)-7-fluoro-1,3-benzothiazol-6-yl]oxy]pyrazin-2-yl]oxybutan-2-yl]acetamide (PubChem CID 122497545) has the molecular formula C19H19F3N4O3S and a molecular weight of 440.45 g/mol. Its IUPAC name is N-[(2S,3S)-3-[5-[[2-(1,1-difluoroethyl)-7-fluoro-1,3-benzothiazol-6-yl]oxy]pyrazin-2-yl]oxybutan-2-yl]acetamide.

Molecular Properties

Compound NameN-[(2S,3S)-3-[5-[[2-(1,1-difluoroethyl)-7-fluoro-1,3-benzothiazol-6-yl]oxy]pyrazin-2-yl]oxybutan-2-yl]acetamide
PubChem CID122497545
Molecular FormulaC19H19F3N4O3S
Molecular Weight440.45 g/mol
Exact Mass440.11
IUPAC NameN-[(2S,3S)-3-[5-[[2-(1,1-difluoroethyl)-7-fluoro-1,3-benzothiazol-6-yl]oxy]pyrazin-2-yl]oxybutan-2-yl]acetamide
SMILESCC(=O)N[C@@H](C)[C@H](C)Oc1cnc(Oc2ccc3nc(C(C)(F)F)sc3c2F)cn1
InChIInChI=1S/C19H19F3N4O3S/c1-9(25-11(3)27)10(2)28-14-7-24-15(8-23-14)29-13-6-5-12-17(16(13)20)30-18(26-12)19(4,21)22/h5-10H,1-4H3,(H,25,27)/t9-,10-/m0/s1
InChIKeyGBRBFQKJWZHHLM-UWVGGRQHSA-N
XLogP4.42
TPSA86.23 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.45
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[(2S,3S)-3-[5-[[2-(1,1-difluoroethyl)-7-fluoro-1,3-benzothiazol-6-yl]oxy]pyrazin-2-yl]oxybutan-2-yl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(2S,3S)-3-[5-[[2-(1,1-difluoroethyl)-7-fluoro-1,3-benzothiazol-6-yl]oxy]pyrazin-2-yl]oxybutan-2-yl]acetamide?
The IUPAC name of N-[(2S,3S)-3-[5-[[2-(1,1-difluoroethyl)-7-fluoro-1,3-benzothiazol-6-yl]oxy]pyrazin-2-yl]oxybutan-2-yl]acetamide (CID 122497545) is N-[(2S,3S)-3-[5-[[2-(1,1-difluoroethyl)-7-fluoro-1,3-benzothiazol-6-yl]oxy]pyrazin-2-yl]oxybutan-2-yl]acetamide.
What is the SMILES notation for N-[(2S,3S)-3-[5-[[2-(1,1-difluoroethyl)-7-fluoro-1,3-benzothiazol-6-yl]oxy]pyrazin-2-yl]oxybutan-2-yl]acetamide?
The canonical SMILES for N-[(2S,3S)-3-[5-[[2-(1,1-difluoroethyl)-7-fluoro-1,3-benzothiazol-6-yl]oxy]pyrazin-2-yl]oxybutan-2-yl]acetamide is CC(=O)N[C@@H](C)[C@H](C)Oc1cnc(Oc2ccc3nc(C(C)(F)F)sc3c2F)cn1.
What is the InChIKey of N-[(2S,3S)-3-[5-[[2-(1,1-difluoroethyl)-7-fluoro-1,3-benzothiazol-6-yl]oxy]pyrazin-2-yl]oxybutan-2-yl]acetamide?
The InChIKey is GBRBFQKJWZHHLM-UWVGGRQHSA-N. The full InChI is InChI=1S/C19H19F3N4O3S/c1-9(25-11(3)27)10(2)28-14-7-24-15(8-23-14)29-13-6-5-12-17(16(13)20)30-18(26-12)19(4,21)22/h5-10H,1-4H3,(H,25,27)/t9-,10-/m0/s1.
What are the key properties of N-[(2S,3S)-3-[5-[[2-(1,1-difluoroethyl)-7-fluoro-1,3-benzothiazol-6-yl]oxy]pyrazin-2-yl]oxybutan-2-yl]acetamide?
N-[(2S,3S)-3-[5-[[2-(1,1-difluoroethyl)-7-fluoro-1,3-benzothiazol-6-yl]oxy]pyrazin-2-yl]oxybutan-2-yl]acetamide has a molecular weight of 440.45 g/mol, XLogP of 4.42, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3S)-3-[5-[[2-(1,1-difluoroethyl)-7-fluoro-1,3-benzothiazol-6-yl]oxy]pyrazin-2-yl]oxybutan-2-yl]acetamide is sourced from PubChem (CID 122497545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).