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

C19H20F2N4O3S — CID 122497358

IUPACN-[(2S)-1-[5-[(5,7-difluoro-2-propan-2-yl-1,3-benzothiazol-6-yl)oxy]pyrazin-2-yl]oxypropan-2-yl]acetamide
SMILESCC(=O)N[C@@H](C)COc1cnc(Oc2c(F)cc3nc(C(C)C)sc3c2F)cn1
InChIInChI=1S/C19H20F2N4O3S/c1-9(2)19-25-13-5-12(20)17(16(21)18(13)29-19)28-15-7-22-14(6-23-15)27-8-10(3)24-11(4)26/h5-7,9-10H,8H2,1-4H3,(H,24,26)/t10-/m0/s1
InChIKeyNDYSQBSYJJSPJW-JTQLQIEISA-N
MW422.46 g/mol
LogP4.18
Rot. Bonds7

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

N-[(2S)-1-[5-[(5,7-difluoro-2-propan-2-yl-1,3-benzothiazol-6-yl)oxy]pyrazin-2-yl]oxypropan-2-yl]acetamide (PubChem CID 122497358) has the molecular formula C19H20F2N4O3S and a molecular weight of 422.46 g/mol. Its IUPAC name is N-[(2S)-1-[5-[(5,7-difluoro-2-propan-2-yl-1,3-benzothiazol-6-yl)oxy]pyrazin-2-yl]oxypropan-2-yl]acetamide.

Molecular Properties

Compound NameN-[(2S)-1-[5-[(5,7-difluoro-2-propan-2-yl-1,3-benzothiazol-6-yl)oxy]pyrazin-2-yl]oxypropan-2-yl]acetamide
PubChem CID122497358
Molecular FormulaC19H20F2N4O3S
Molecular Weight422.46 g/mol
Exact Mass422.12
IUPAC NameN-[(2S)-1-[5-[(5,7-difluoro-2-propan-2-yl-1,3-benzothiazol-6-yl)oxy]pyrazin-2-yl]oxypropan-2-yl]acetamide
SMILESCC(=O)N[C@@H](C)COc1cnc(Oc2c(F)cc3nc(C(C)C)sc3c2F)cn1
InChIInChI=1S/C19H20F2N4O3S/c1-9(2)19-25-13-5-12(20)17(16(21)18(13)29-19)28-15-7-22-14(6-23-15)27-8-10(3)24-11(4)26/h5-7,9-10H,8H2,1-4H3,(H,24,26)/t10-/m0/s1
InChIKeyNDYSQBSYJJSPJW-JTQLQIEISA-N
XLogP4.18
TPSA86.23 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.46
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[5-[(5,7-difluoro-2-propan-2-yl-1,3-benzothiazol-6-yl)oxy]pyrazin-2-yl]oxypropan-2-yl]acetamide?
The IUPAC name of N-[(2S)-1-[5-[(5,7-difluoro-2-propan-2-yl-1,3-benzothiazol-6-yl)oxy]pyrazin-2-yl]oxypropan-2-yl]acetamide (CID 122497358) is N-[(2S)-1-[5-[(5,7-difluoro-2-propan-2-yl-1,3-benzothiazol-6-yl)oxy]pyrazin-2-yl]oxypropan-2-yl]acetamide.
What is the SMILES notation for N-[(2S)-1-[5-[(5,7-difluoro-2-propan-2-yl-1,3-benzothiazol-6-yl)oxy]pyrazin-2-yl]oxypropan-2-yl]acetamide?
The canonical SMILES for N-[(2S)-1-[5-[(5,7-difluoro-2-propan-2-yl-1,3-benzothiazol-6-yl)oxy]pyrazin-2-yl]oxypropan-2-yl]acetamide is CC(=O)N[C@@H](C)COc1cnc(Oc2c(F)cc3nc(C(C)C)sc3c2F)cn1.
What is the InChIKey of N-[(2S)-1-[5-[(5,7-difluoro-2-propan-2-yl-1,3-benzothiazol-6-yl)oxy]pyrazin-2-yl]oxypropan-2-yl]acetamide?
The InChIKey is NDYSQBSYJJSPJW-JTQLQIEISA-N. The full InChI is InChI=1S/C19H20F2N4O3S/c1-9(2)19-25-13-5-12(20)17(16(21)18(13)29-19)28-15-7-22-14(6-23-15)27-8-10(3)24-11(4)26/h5-7,9-10H,8H2,1-4H3,(H,24,26)/t10-/m0/s1.
What are the key properties of N-[(2S)-1-[5-[(5,7-difluoro-2-propan-2-yl-1,3-benzothiazol-6-yl)oxy]pyrazin-2-yl]oxypropan-2-yl]acetamide?
N-[(2S)-1-[5-[(5,7-difluoro-2-propan-2-yl-1,3-benzothiazol-6-yl)oxy]pyrazin-2-yl]oxypropan-2-yl]acetamide has a molecular weight of 422.46 g/mol, XLogP of 4.18, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[5-[(5,7-difluoro-2-propan-2-yl-1,3-benzothiazol-6-yl)oxy]pyrazin-2-yl]oxypropan-2-yl]acetamide is sourced from PubChem (CID 122497358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).