2-[4-[4-(3,4-dichlorophenoxy)piperidin-1-yl]piperidin-1-yl]-2-thiophen-3-ylacetic acid

C22H26Cl2N2O3S — CID 69143254

IUPAC2-[4-[4-(3,4-dichlorophenoxy)piperidin-1-yl]piperidin-1-yl]-2-thiophen-3-ylacetic acid
SMILESO=C(O)C(c1ccsc1)N1CCC(N2CCC(Oc3ccc(Cl)c(Cl)c3)CC2)CC1
InChIInChI=1S/C22H26Cl2N2O3S/c23-19-2-1-18(13-20(19)24)29-17-5-10-25(11-6-17)16-3-8-26(9-4-16)21(22(27)28)15-7-12-30-14-15/h1-2,7,12-14,16-17,21H,3-6,8-11H2,(H,27,28)
InChIKeyDEYXXMDPHLLPME-UHFFFAOYSA-N
MW469.43 g/mol
LogP5.19
Rot. Bonds6

About 2-[4-[4-(3,4-dichlorophenoxy)piperidin-1-yl]piperidin-1-yl]-2-thiophen-3-ylacetic acid

2-[4-[4-(3,4-dichlorophenoxy)piperidin-1-yl]piperidin-1-yl]-2-thiophen-3-ylacetic acid (PubChem CID 69143254) has the molecular formula C22H26Cl2N2O3S and a molecular weight of 469.43 g/mol. Its IUPAC name is 2-[4-[4-(3,4-dichlorophenoxy)piperidin-1-yl]piperidin-1-yl]-2-thiophen-3-ylacetic acid.

Molecular Properties

Compound Name2-[4-[4-(3,4-dichlorophenoxy)piperidin-1-yl]piperidin-1-yl]-2-thiophen-3-ylacetic acid
PubChem CID69143254
Molecular FormulaC22H26Cl2N2O3S
Molecular Weight469.43 g/mol
Exact Mass468.10
IUPAC Name2-[4-[4-(3,4-dichlorophenoxy)piperidin-1-yl]piperidin-1-yl]-2-thiophen-3-ylacetic acid
SMILESO=C(O)C(c1ccsc1)N1CCC(N2CCC(Oc3ccc(Cl)c(Cl)c3)CC2)CC1
InChIInChI=1S/C22H26Cl2N2O3S/c23-19-2-1-18(13-20(19)24)29-17-5-10-25(11-6-17)16-3-8-26(9-4-16)21(22(27)28)15-7-12-30-14-15/h1-2,7,12-14,16-17,21H,3-6,8-11H2,(H,27,28)
InChIKeyDEYXXMDPHLLPME-UHFFFAOYSA-N
XLogP5.19
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.43
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(3,4-dichlorophenoxy)piperidin-1-yl]piperidin-1-yl]-2-thiophen-3-ylacetic acid?
The IUPAC name of 2-[4-[4-(3,4-dichlorophenoxy)piperidin-1-yl]piperidin-1-yl]-2-thiophen-3-ylacetic acid (CID 69143254) is 2-[4-[4-(3,4-dichlorophenoxy)piperidin-1-yl]piperidin-1-yl]-2-thiophen-3-ylacetic acid.
What is the SMILES notation for 2-[4-[4-(3,4-dichlorophenoxy)piperidin-1-yl]piperidin-1-yl]-2-thiophen-3-ylacetic acid?
The canonical SMILES for 2-[4-[4-(3,4-dichlorophenoxy)piperidin-1-yl]piperidin-1-yl]-2-thiophen-3-ylacetic acid is O=C(O)C(c1ccsc1)N1CCC(N2CCC(Oc3ccc(Cl)c(Cl)c3)CC2)CC1.
What is the InChIKey of 2-[4-[4-(3,4-dichlorophenoxy)piperidin-1-yl]piperidin-1-yl]-2-thiophen-3-ylacetic acid?
The InChIKey is DEYXXMDPHLLPME-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26Cl2N2O3S/c23-19-2-1-18(13-20(19)24)29-17-5-10-25(11-6-17)16-3-8-26(9-4-16)21(22(27)28)15-7-12-30-14-15/h1-2,7,12-14,16-17,21H,3-6,8-11H2,(H,27,28).
What are the key properties of 2-[4-[4-(3,4-dichlorophenoxy)piperidin-1-yl]piperidin-1-yl]-2-thiophen-3-ylacetic acid?
2-[4-[4-(3,4-dichlorophenoxy)piperidin-1-yl]piperidin-1-yl]-2-thiophen-3-ylacetic acid has a molecular weight of 469.43 g/mol, XLogP of 5.19, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(3,4-dichlorophenoxy)piperidin-1-yl]piperidin-1-yl]-2-thiophen-3-ylacetic acid is sourced from PubChem (CID 69143254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).