3-[4-(azetidine-1-carbonyl)phenoxy]-5-[(2S)-1-hydroxypropan-2-yl]oxy-N-(5-methylpyrazin-2-yl)benzamide

C25H26N4O5 — CID 11539903

IUPAC3-[4-(azetidine-1-carbonyl)phenoxy]-5-[(2S)-1-hydroxypropan-2-yl]oxy-N-(5-methylpyrazin-2-yl)benzamide
SMILESCc1cnc(NC(=O)c2cc(Oc3ccc(C(=O)N4CCC4)cc3)cc(O[C@@H](C)CO)c2)cn1
InChIInChI=1S/C25H26N4O5/c1-16-13-27-23(14-26-16)28-24(31)19-10-21(33-17(2)15-30)12-22(11-19)34-20-6-4-18(5-7-20)25(32)29-8-3-9-29/h4-7,10-14,17,30H,3,8-9,15H2,1-2H3,(H,27,28,31)/t17-/m0/s1
InChIKeyZJWOGKQAEOAHBB-KRWDZBQOSA-N
MW462.51 g/mol
LogP3.44
Rot. Bonds8

About 3-[4-(azetidine-1-carbonyl)phenoxy]-5-[(2S)-1-hydroxypropan-2-yl]oxy-N-(5-methylpyrazin-2-yl)benzamide

3-[4-(azetidine-1-carbonyl)phenoxy]-5-[(2S)-1-hydroxypropan-2-yl]oxy-N-(5-methylpyrazin-2-yl)benzamide (PubChem CID 11539903) has the molecular formula C25H26N4O5 and a molecular weight of 462.51 g/mol. Its IUPAC name is 3-[4-(azetidine-1-carbonyl)phenoxy]-5-[(2S)-1-hydroxypropan-2-yl]oxy-N-(5-methylpyrazin-2-yl)benzamide.

Molecular Properties

Compound Name3-[4-(azetidine-1-carbonyl)phenoxy]-5-[(2S)-1-hydroxypropan-2-yl]oxy-N-(5-methylpyrazin-2-yl)benzamide
PubChem CID11539903
Molecular FormulaC25H26N4O5
Molecular Weight462.51 g/mol
Exact Mass462.19
IUPAC Name3-[4-(azetidine-1-carbonyl)phenoxy]-5-[(2S)-1-hydroxypropan-2-yl]oxy-N-(5-methylpyrazin-2-yl)benzamide
SMILESCc1cnc(NC(=O)c2cc(Oc3ccc(C(=O)N4CCC4)cc3)cc(O[C@@H](C)CO)c2)cn1
InChIInChI=1S/C25H26N4O5/c1-16-13-27-23(14-26-16)28-24(31)19-10-21(33-17(2)15-30)12-22(11-19)34-20-6-4-18(5-7-20)25(32)29-8-3-9-29/h4-7,10-14,17,30H,3,8-9,15H2,1-2H3,(H,27,28,31)/t17-/m0/s1
InChIKeyZJWOGKQAEOAHBB-KRWDZBQOSA-N
XLogP3.44
TPSA113.88 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.51
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(azetidine-1-carbonyl)phenoxy]-5-[(2S)-1-hydroxypropan-2-yl]oxy-N-(5-methylpyrazin-2-yl)benzamide?
The IUPAC name of 3-[4-(azetidine-1-carbonyl)phenoxy]-5-[(2S)-1-hydroxypropan-2-yl]oxy-N-(5-methylpyrazin-2-yl)benzamide (CID 11539903) is 3-[4-(azetidine-1-carbonyl)phenoxy]-5-[(2S)-1-hydroxypropan-2-yl]oxy-N-(5-methylpyrazin-2-yl)benzamide.
What is the SMILES notation for 3-[4-(azetidine-1-carbonyl)phenoxy]-5-[(2S)-1-hydroxypropan-2-yl]oxy-N-(5-methylpyrazin-2-yl)benzamide?
The canonical SMILES for 3-[4-(azetidine-1-carbonyl)phenoxy]-5-[(2S)-1-hydroxypropan-2-yl]oxy-N-(5-methylpyrazin-2-yl)benzamide is Cc1cnc(NC(=O)c2cc(Oc3ccc(C(=O)N4CCC4)cc3)cc(O[C@@H](C)CO)c2)cn1.
What is the InChIKey of 3-[4-(azetidine-1-carbonyl)phenoxy]-5-[(2S)-1-hydroxypropan-2-yl]oxy-N-(5-methylpyrazin-2-yl)benzamide?
The InChIKey is ZJWOGKQAEOAHBB-KRWDZBQOSA-N. The full InChI is InChI=1S/C25H26N4O5/c1-16-13-27-23(14-26-16)28-24(31)19-10-21(33-17(2)15-30)12-22(11-19)34-20-6-4-18(5-7-20)25(32)29-8-3-9-29/h4-7,10-14,17,30H,3,8-9,15H2,1-2H3,(H,27,28,31)/t17-/m0/s1.
What are the key properties of 3-[4-(azetidine-1-carbonyl)phenoxy]-5-[(2S)-1-hydroxypropan-2-yl]oxy-N-(5-methylpyrazin-2-yl)benzamide?
3-[4-(azetidine-1-carbonyl)phenoxy]-5-[(2S)-1-hydroxypropan-2-yl]oxy-N-(5-methylpyrazin-2-yl)benzamide has a molecular weight of 462.51 g/mol, XLogP of 3.44, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(azetidine-1-carbonyl)phenoxy]-5-[(2S)-1-hydroxypropan-2-yl]oxy-N-(5-methylpyrazin-2-yl)benzamide is sourced from PubChem (CID 11539903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).