3-[[1-[5-[[3-methyl-5-(1,3-oxazol-2-yl)-1-benzofuran-2-carbonyl]amino]-2-pyridinyl]piperidin-4-yl]oxymethyl]benzoic acid

C31H28N4O6 — CID 67035981

IUPAC3-[[1-[5-[[3-methyl-5-(1,3-oxazol-2-yl)-1-benzofuran-2-carbonyl]amino]-2-pyridinyl]piperidin-4-yl]oxymethyl]benzoic acid
SMILESCc1c(C(=O)Nc2ccc(N3CCC(OCc4cccc(C(=O)O)c4)CC3)nc2)oc2ccc(-c3ncco3)cc12
InChIInChI=1S/C31H28N4O6/c1-19-25-16-21(30-32-11-14-39-30)5-7-26(25)41-28(19)29(36)34-23-6-8-27(33-17-23)35-12-9-24(10-13-35)40-18-20-3-2-4-22(15-20)31(37)38/h2-8,11,14-17,24H,9-10,12-13,18H2,1H3,(H,34,36)(H,37,38)
InChIKeyAOZIGSQJSPNYEI-UHFFFAOYSA-N
MW552.59 g/mol
LogP5.93
Rot. Bonds8

About 3-[[1-[5-[[3-methyl-5-(1,3-oxazol-2-yl)-1-benzofuran-2-carbonyl]amino]-2-pyridinyl]piperidin-4-yl]oxymethyl]benzoic acid

3-[[1-[5-[[3-methyl-5-(1,3-oxazol-2-yl)-1-benzofuran-2-carbonyl]amino]-2-pyridinyl]piperidin-4-yl]oxymethyl]benzoic acid (PubChem CID 67035981) has the molecular formula C31H28N4O6 and a molecular weight of 552.59 g/mol. Its IUPAC name is 3-[[1-[5-[[3-methyl-5-(1,3-oxazol-2-yl)-1-benzofuran-2-carbonyl]amino]-2-pyridinyl]piperidin-4-yl]oxymethyl]benzoic acid.

Molecular Properties

Compound Name3-[[1-[5-[[3-methyl-5-(1,3-oxazol-2-yl)-1-benzofuran-2-carbonyl]amino]-2-pyridinyl]piperidin-4-yl]oxymethyl]benzoic acid
PubChem CID67035981
Molecular FormulaC31H28N4O6
Molecular Weight552.59 g/mol
Exact Mass552.20
IUPAC Name3-[[1-[5-[[3-methyl-5-(1,3-oxazol-2-yl)-1-benzofuran-2-carbonyl]amino]-2-pyridinyl]piperidin-4-yl]oxymethyl]benzoic acid
SMILESCc1c(C(=O)Nc2ccc(N3CCC(OCc4cccc(C(=O)O)c4)CC3)nc2)oc2ccc(-c3ncco3)cc12
InChIInChI=1S/C31H28N4O6/c1-19-25-16-21(30-32-11-14-39-30)5-7-26(25)41-28(19)29(36)34-23-6-8-27(33-17-23)35-12-9-24(10-13-35)40-18-20-3-2-4-22(15-20)31(37)38/h2-8,11,14-17,24H,9-10,12-13,18H2,1H3,(H,34,36)(H,37,38)
InChIKeyAOZIGSQJSPNYEI-UHFFFAOYSA-N
XLogP5.93
TPSA130.93 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.59
LogP ≤ 55.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[[1-[5-[[3-methyl-5-(1,3-oxazol-2-yl)-1-benzofuran-2-carbonyl]amino]-2-pyridinyl]piperidin-4-yl]oxymethyl]benzoic acid?
The IUPAC name of 3-[[1-[5-[[3-methyl-5-(1,3-oxazol-2-yl)-1-benzofuran-2-carbonyl]amino]-2-pyridinyl]piperidin-4-yl]oxymethyl]benzoic acid (CID 67035981) is 3-[[1-[5-[[3-methyl-5-(1,3-oxazol-2-yl)-1-benzofuran-2-carbonyl]amino]-2-pyridinyl]piperidin-4-yl]oxymethyl]benzoic acid.
What is the SMILES notation for 3-[[1-[5-[[3-methyl-5-(1,3-oxazol-2-yl)-1-benzofuran-2-carbonyl]amino]-2-pyridinyl]piperidin-4-yl]oxymethyl]benzoic acid?
The canonical SMILES for 3-[[1-[5-[[3-methyl-5-(1,3-oxazol-2-yl)-1-benzofuran-2-carbonyl]amino]-2-pyridinyl]piperidin-4-yl]oxymethyl]benzoic acid is Cc1c(C(=O)Nc2ccc(N3CCC(OCc4cccc(C(=O)O)c4)CC3)nc2)oc2ccc(-c3ncco3)cc12.
What is the InChIKey of 3-[[1-[5-[[3-methyl-5-(1,3-oxazol-2-yl)-1-benzofuran-2-carbonyl]amino]-2-pyridinyl]piperidin-4-yl]oxymethyl]benzoic acid?
The InChIKey is AOZIGSQJSPNYEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28N4O6/c1-19-25-16-21(30-32-11-14-39-30)5-7-26(25)41-28(19)29(36)34-23-6-8-27(33-17-23)35-12-9-24(10-13-35)40-18-20-3-2-4-22(15-20)31(37)38/h2-8,11,14-17,24H,9-10,12-13,18H2,1H3,(H,34,36)(H,37,38).
What are the key properties of 3-[[1-[5-[[3-methyl-5-(1,3-oxazol-2-yl)-1-benzofuran-2-carbonyl]amino]-2-pyridinyl]piperidin-4-yl]oxymethyl]benzoic acid?
3-[[1-[5-[[3-methyl-5-(1,3-oxazol-2-yl)-1-benzofuran-2-carbonyl]amino]-2-pyridinyl]piperidin-4-yl]oxymethyl]benzoic acid has a molecular weight of 552.59 g/mol, XLogP of 5.93, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-[5-[[3-methyl-5-(1,3-oxazol-2-yl)-1-benzofuran-2-carbonyl]amino]-2-pyridinyl]piperidin-4-yl]oxymethyl]benzoic acid is sourced from PubChem (CID 67035981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).