2-[4-[1-[4-[(1-methylimidazol-2-yl)-sulfanylmethyl]phenoxy]carbonylpiperidin-4-yl]oxyphenyl]acetic acid

C25H27N3O5S — CID 87913898

IUPAC2-[4-[1-[4-[(1-methylimidazol-2-yl)-sulfanylmethyl]phenoxy]carbonylpiperidin-4-yl]oxyphenyl]acetic acid
SMILESCn1ccnc1C(S)c1ccc(OC(=O)N2CCC(Oc3ccc(CC(=O)O)cc3)CC2)cc1
InChIInChI=1S/C25H27N3O5S/c1-27-15-12-26-24(27)23(34)18-4-8-20(9-5-18)33-25(31)28-13-10-21(11-14-28)32-19-6-2-17(3-7-19)16-22(29)30/h2-9,12,15,21,23,34H,10-11,13-14,16H2,1H3,(H,29,30)
InChIKeyHVRXLRCCPQPOOO-UHFFFAOYSA-N
MW481.57 g/mol
LogP4.11
Rot. Bonds7

About 2-[4-[1-[4-[(1-methylimidazol-2-yl)-sulfanylmethyl]phenoxy]carbonylpiperidin-4-yl]oxyphenyl]acetic acid

2-[4-[1-[4-[(1-methylimidazol-2-yl)-sulfanylmethyl]phenoxy]carbonylpiperidin-4-yl]oxyphenyl]acetic acid (PubChem CID 87913898) has the molecular formula C25H27N3O5S and a molecular weight of 481.57 g/mol. Its IUPAC name is 2-[4-[1-[4-[(1-methylimidazol-2-yl)-sulfanylmethyl]phenoxy]carbonylpiperidin-4-yl]oxyphenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[1-[4-[(1-methylimidazol-2-yl)-sulfanylmethyl]phenoxy]carbonylpiperidin-4-yl]oxyphenyl]acetic acid
PubChem CID87913898
Molecular FormulaC25H27N3O5S
Molecular Weight481.57 g/mol
Exact Mass481.17
IUPAC Name2-[4-[1-[4-[(1-methylimidazol-2-yl)-sulfanylmethyl]phenoxy]carbonylpiperidin-4-yl]oxyphenyl]acetic acid
SMILESCn1ccnc1C(S)c1ccc(OC(=O)N2CCC(Oc3ccc(CC(=O)O)cc3)CC2)cc1
InChIInChI=1S/C25H27N3O5S/c1-27-15-12-26-24(27)23(34)18-4-8-20(9-5-18)33-25(31)28-13-10-21(11-14-28)32-19-6-2-17(3-7-19)16-22(29)30/h2-9,12,15,21,23,34H,10-11,13-14,16H2,1H3,(H,29,30)
InChIKeyHVRXLRCCPQPOOO-UHFFFAOYSA-N
XLogP4.11
TPSA93.89 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.57
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[1-[4-[(1-methylimidazol-2-yl)-sulfanylmethyl]phenoxy]carbonylpiperidin-4-yl]oxyphenyl]acetic acid?
The IUPAC name of 2-[4-[1-[4-[(1-methylimidazol-2-yl)-sulfanylmethyl]phenoxy]carbonylpiperidin-4-yl]oxyphenyl]acetic acid (CID 87913898) is 2-[4-[1-[4-[(1-methylimidazol-2-yl)-sulfanylmethyl]phenoxy]carbonylpiperidin-4-yl]oxyphenyl]acetic acid.
What is the SMILES notation for 2-[4-[1-[4-[(1-methylimidazol-2-yl)-sulfanylmethyl]phenoxy]carbonylpiperidin-4-yl]oxyphenyl]acetic acid?
The canonical SMILES for 2-[4-[1-[4-[(1-methylimidazol-2-yl)-sulfanylmethyl]phenoxy]carbonylpiperidin-4-yl]oxyphenyl]acetic acid is Cn1ccnc1C(S)c1ccc(OC(=O)N2CCC(Oc3ccc(CC(=O)O)cc3)CC2)cc1.
What is the InChIKey of 2-[4-[1-[4-[(1-methylimidazol-2-yl)-sulfanylmethyl]phenoxy]carbonylpiperidin-4-yl]oxyphenyl]acetic acid?
The InChIKey is HVRXLRCCPQPOOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O5S/c1-27-15-12-26-24(27)23(34)18-4-8-20(9-5-18)33-25(31)28-13-10-21(11-14-28)32-19-6-2-17(3-7-19)16-22(29)30/h2-9,12,15,21,23,34H,10-11,13-14,16H2,1H3,(H,29,30).
What are the key properties of 2-[4-[1-[4-[(1-methylimidazol-2-yl)-sulfanylmethyl]phenoxy]carbonylpiperidin-4-yl]oxyphenyl]acetic acid?
2-[4-[1-[4-[(1-methylimidazol-2-yl)-sulfanylmethyl]phenoxy]carbonylpiperidin-4-yl]oxyphenyl]acetic acid has a molecular weight of 481.57 g/mol, XLogP of 4.11, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[1-[4-[(1-methylimidazol-2-yl)-sulfanylmethyl]phenoxy]carbonylpiperidin-4-yl]oxyphenyl]acetic acid is sourced from PubChem (CID 87913898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).