4-[5-[[4-(3-cyclopentyl-2-oxo-5-thiophen-3-ylimidazolidin-1-yl)piperidin-1-yl]methyl]pyrimidin-2-yl]oxybenzoic acid

C29H33N5O4S — CID 69494238

IUPAC4-[5-[[4-(3-cyclopentyl-2-oxo-5-thiophen-3-ylimidazolidin-1-yl)piperidin-1-yl]methyl]pyrimidin-2-yl]oxybenzoic acid
SMILESO=C(O)c1ccc(Oc2ncc(CN3CCC(N4C(=O)N(C5CCCC5)CC4c4ccsc4)CC3)cn2)cc1
InChIInChI=1S/C29H33N5O4S/c35-27(36)21-5-7-25(8-6-21)38-28-30-15-20(16-31-28)17-32-12-9-24(10-13-32)34-26(22-11-14-39-19-22)18-33(29(34)37)23-3-1-2-4-23/h5-8,11,14-16,19,23-24,26H,1-4,9-10,12-13,17-18H2,(H,35,36)
InChIKeyFSFIGWSDJHUWSH-UHFFFAOYSA-N
MW547.68 g/mol
LogP5.41
Rot. Bonds8

About 4-[5-[[4-(3-cyclopentyl-2-oxo-5-thiophen-3-ylimidazolidin-1-yl)piperidin-1-yl]methyl]pyrimidin-2-yl]oxybenzoic acid

4-[5-[[4-(3-cyclopentyl-2-oxo-5-thiophen-3-ylimidazolidin-1-yl)piperidin-1-yl]methyl]pyrimidin-2-yl]oxybenzoic acid (PubChem CID 69494238) has the molecular formula C29H33N5O4S and a molecular weight of 547.68 g/mol. Its IUPAC name is 4-[5-[[4-(3-cyclopentyl-2-oxo-5-thiophen-3-ylimidazolidin-1-yl)piperidin-1-yl]methyl]pyrimidin-2-yl]oxybenzoic acid.

Molecular Properties

Compound Name4-[5-[[4-(3-cyclopentyl-2-oxo-5-thiophen-3-ylimidazolidin-1-yl)piperidin-1-yl]methyl]pyrimidin-2-yl]oxybenzoic acid
PubChem CID69494238
Molecular FormulaC29H33N5O4S
Molecular Weight547.68 g/mol
Exact Mass547.23
IUPAC Name4-[5-[[4-(3-cyclopentyl-2-oxo-5-thiophen-3-ylimidazolidin-1-yl)piperidin-1-yl]methyl]pyrimidin-2-yl]oxybenzoic acid
SMILESO=C(O)c1ccc(Oc2ncc(CN3CCC(N4C(=O)N(C5CCCC5)CC4c4ccsc4)CC3)cn2)cc1
InChIInChI=1S/C29H33N5O4S/c35-27(36)21-5-7-25(8-6-21)38-28-30-15-20(16-31-28)17-32-12-9-24(10-13-32)34-26(22-11-14-39-19-22)18-33(29(34)37)23-3-1-2-4-23/h5-8,11,14-16,19,23-24,26H,1-4,9-10,12-13,17-18H2,(H,35,36)
InChIKeyFSFIGWSDJHUWSH-UHFFFAOYSA-N
XLogP5.41
TPSA99.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.68
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[[4-(3-cyclopentyl-2-oxo-5-thiophen-3-ylimidazolidin-1-yl)piperidin-1-yl]methyl]pyrimidin-2-yl]oxybenzoic acid?
The IUPAC name of 4-[5-[[4-(3-cyclopentyl-2-oxo-5-thiophen-3-ylimidazolidin-1-yl)piperidin-1-yl]methyl]pyrimidin-2-yl]oxybenzoic acid (CID 69494238) is 4-[5-[[4-(3-cyclopentyl-2-oxo-5-thiophen-3-ylimidazolidin-1-yl)piperidin-1-yl]methyl]pyrimidin-2-yl]oxybenzoic acid.
What is the SMILES notation for 4-[5-[[4-(3-cyclopentyl-2-oxo-5-thiophen-3-ylimidazolidin-1-yl)piperidin-1-yl]methyl]pyrimidin-2-yl]oxybenzoic acid?
The canonical SMILES for 4-[5-[[4-(3-cyclopentyl-2-oxo-5-thiophen-3-ylimidazolidin-1-yl)piperidin-1-yl]methyl]pyrimidin-2-yl]oxybenzoic acid is O=C(O)c1ccc(Oc2ncc(CN3CCC(N4C(=O)N(C5CCCC5)CC4c4ccsc4)CC3)cn2)cc1.
What is the InChIKey of 4-[5-[[4-(3-cyclopentyl-2-oxo-5-thiophen-3-ylimidazolidin-1-yl)piperidin-1-yl]methyl]pyrimidin-2-yl]oxybenzoic acid?
The InChIKey is FSFIGWSDJHUWSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N5O4S/c35-27(36)21-5-7-25(8-6-21)38-28-30-15-20(16-31-28)17-32-12-9-24(10-13-32)34-26(22-11-14-39-19-22)18-33(29(34)37)23-3-1-2-4-23/h5-8,11,14-16,19,23-24,26H,1-4,9-10,12-13,17-18H2,(H,35,36).
What are the key properties of 4-[5-[[4-(3-cyclopentyl-2-oxo-5-thiophen-3-ylimidazolidin-1-yl)piperidin-1-yl]methyl]pyrimidin-2-yl]oxybenzoic acid?
4-[5-[[4-(3-cyclopentyl-2-oxo-5-thiophen-3-ylimidazolidin-1-yl)piperidin-1-yl]methyl]pyrimidin-2-yl]oxybenzoic acid has a molecular weight of 547.68 g/mol, XLogP of 5.41, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[[4-(3-cyclopentyl-2-oxo-5-thiophen-3-ylimidazolidin-1-yl)piperidin-1-yl]methyl]pyrimidin-2-yl]oxybenzoic acid is sourced from PubChem (CID 69494238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).