5-[3-[5-[(5R)-5-(hydroxymethyl)-4,5-dihydro-1,3-oxazol-2-yl]-1H-pyrrol-2-yl]-5-[(2S)-1-methoxypropan-2-yl]oxyphenoxy]-N-methylpyrazine-2-sulfonamide

C23H27N5O7S — CID 66681311

IUPAC5-[3-[5-[(5R)-5-(hydroxymethyl)-4,5-dihydro-1,3-oxazol-2-yl]-1H-pyrrol-2-yl]-5-[(2S)-1-methoxypropan-2-yl]oxyphenoxy]-N-methylpyrazine-2-sulfonamide
SMILESCNS(=O)(=O)c1cnc(Oc2cc(O[C@@H](C)COC)cc(-c3ccc(C4=NC[C@H](CO)O4)[nH]3)c2)cn1
InChIInChI=1S/C23H27N5O7S/c1-14(13-32-3)33-16-6-15(19-4-5-20(28-19)23-27-9-18(12-29)35-23)7-17(8-16)34-21-10-26-22(11-25-21)36(30,31)24-2/h4-8,10-11,14,18,24,28-29H,9,12-13H2,1-3H3/t14-,18+/m0/s1
InChIKeyGAFGCYXKIFIXJM-KBXCAEBGSA-N
MW517.56 g/mol
LogP1.72
Rot. Bonds11

About 5-[3-[5-[(5R)-5-(hydroxymethyl)-4,5-dihydro-1,3-oxazol-2-yl]-1H-pyrrol-2-yl]-5-[(2S)-1-methoxypropan-2-yl]oxyphenoxy]-N-methylpyrazine-2-sulfonamide

5-[3-[5-[(5R)-5-(hydroxymethyl)-4,5-dihydro-1,3-oxazol-2-yl]-1H-pyrrol-2-yl]-5-[(2S)-1-methoxypropan-2-yl]oxyphenoxy]-N-methylpyrazine-2-sulfonamide (PubChem CID 66681311) has the molecular formula C23H27N5O7S and a molecular weight of 517.56 g/mol. Its IUPAC name is 5-[3-[5-[(5R)-5-(hydroxymethyl)-4,5-dihydro-1,3-oxazol-2-yl]-1H-pyrrol-2-yl]-5-[(2S)-1-methoxypropan-2-yl]oxyphenoxy]-N-methylpyrazine-2-sulfonamide.

Molecular Properties

Compound Name5-[3-[5-[(5R)-5-(hydroxymethyl)-4,5-dihydro-1,3-oxazol-2-yl]-1H-pyrrol-2-yl]-5-[(2S)-1-methoxypropan-2-yl]oxyphenoxy]-N-methylpyrazine-2-sulfonamide
PubChem CID66681311
Molecular FormulaC23H27N5O7S
Molecular Weight517.56 g/mol
Exact Mass517.16
IUPAC Name5-[3-[5-[(5R)-5-(hydroxymethyl)-4,5-dihydro-1,3-oxazol-2-yl]-1H-pyrrol-2-yl]-5-[(2S)-1-methoxypropan-2-yl]oxyphenoxy]-N-methylpyrazine-2-sulfonamide
SMILESCNS(=O)(=O)c1cnc(Oc2cc(O[C@@H](C)COC)cc(-c3ccc(C4=NC[C@H](CO)O4)[nH]3)c2)cn1
InChIInChI=1S/C23H27N5O7S/c1-14(13-32-3)33-16-6-15(19-4-5-20(28-19)23-27-9-18(12-29)35-23)7-17(8-16)34-21-10-26-22(11-25-21)36(30,31)24-2/h4-8,10-11,14,18,24,28-29H,9,12-13H2,1-3H3/t14-,18+/m0/s1
InChIKeyGAFGCYXKIFIXJM-KBXCAEBGSA-N
XLogP1.72
TPSA157.25 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.56
LogP ≤ 51.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 5-[3-[5-[(5R)-5-(hydroxymethyl)-4,5-dihydro-1,3-oxazol-2-yl]-1H-pyrrol-2-yl]-5-[(2S)-1-methoxypropan-2-yl]oxyphenoxy]-N-methylpyrazine-2-sulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[5-[(5R)-5-(hydroxymethyl)-4,5-dihydro-1,3-oxazol-2-yl]-1H-pyrrol-2-yl]-5-[(2S)-1-methoxypropan-2-yl]oxyphenoxy]-N-methylpyrazine-2-sulfonamide?
The IUPAC name of 5-[3-[5-[(5R)-5-(hydroxymethyl)-4,5-dihydro-1,3-oxazol-2-yl]-1H-pyrrol-2-yl]-5-[(2S)-1-methoxypropan-2-yl]oxyphenoxy]-N-methylpyrazine-2-sulfonamide (CID 66681311) is 5-[3-[5-[(5R)-5-(hydroxymethyl)-4,5-dihydro-1,3-oxazol-2-yl]-1H-pyrrol-2-yl]-5-[(2S)-1-methoxypropan-2-yl]oxyphenoxy]-N-methylpyrazine-2-sulfonamide.
What is the SMILES notation for 5-[3-[5-[(5R)-5-(hydroxymethyl)-4,5-dihydro-1,3-oxazol-2-yl]-1H-pyrrol-2-yl]-5-[(2S)-1-methoxypropan-2-yl]oxyphenoxy]-N-methylpyrazine-2-sulfonamide?
The canonical SMILES for 5-[3-[5-[(5R)-5-(hydroxymethyl)-4,5-dihydro-1,3-oxazol-2-yl]-1H-pyrrol-2-yl]-5-[(2S)-1-methoxypropan-2-yl]oxyphenoxy]-N-methylpyrazine-2-sulfonamide is CNS(=O)(=O)c1cnc(Oc2cc(O[C@@H](C)COC)cc(-c3ccc(C4=NC[C@H](CO)O4)[nH]3)c2)cn1.
What is the InChIKey of 5-[3-[5-[(5R)-5-(hydroxymethyl)-4,5-dihydro-1,3-oxazol-2-yl]-1H-pyrrol-2-yl]-5-[(2S)-1-methoxypropan-2-yl]oxyphenoxy]-N-methylpyrazine-2-sulfonamide?
The InChIKey is GAFGCYXKIFIXJM-KBXCAEBGSA-N. The full InChI is InChI=1S/C23H27N5O7S/c1-14(13-32-3)33-16-6-15(19-4-5-20(28-19)23-27-9-18(12-29)35-23)7-17(8-16)34-21-10-26-22(11-25-21)36(30,31)24-2/h4-8,10-11,14,18,24,28-29H,9,12-13H2,1-3H3/t14-,18+/m0/s1.
What are the key properties of 5-[3-[5-[(5R)-5-(hydroxymethyl)-4,5-dihydro-1,3-oxazol-2-yl]-1H-pyrrol-2-yl]-5-[(2S)-1-methoxypropan-2-yl]oxyphenoxy]-N-methylpyrazine-2-sulfonamide?
5-[3-[5-[(5R)-5-(hydroxymethyl)-4,5-dihydro-1,3-oxazol-2-yl]-1H-pyrrol-2-yl]-5-[(2S)-1-methoxypropan-2-yl]oxyphenoxy]-N-methylpyrazine-2-sulfonamide has a molecular weight of 517.56 g/mol, XLogP of 1.72, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[5-[(5R)-5-(hydroxymethyl)-4,5-dihydro-1,3-oxazol-2-yl]-1H-pyrrol-2-yl]-5-[(2S)-1-methoxypropan-2-yl]oxyphenoxy]-N-methylpyrazine-2-sulfonamide is sourced from PubChem (CID 66681311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).