3-[4-[3-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-thiadiazol-3-yl]-2-ethylphenyl]piperidin-1-yl]propanoic acid

C27H32ClN3O3S — CID 54579596

IUPAC3-[4-[3-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-thiadiazol-3-yl]-2-ethylphenyl]piperidin-1-yl]propanoic acid
SMILESCCc1c(-c2nsc(-c3ccc(OC(C)C)c(Cl)c3)n2)cccc1C1CCN(CCC(=O)O)CC1
InChIInChI=1S/C27H32ClN3O3S/c1-4-20-21(18-10-13-31(14-11-18)15-12-25(32)33)6-5-7-22(20)26-29-27(35-30-26)19-8-9-24(23(28)16-19)34-17(2)3/h5-9,16-18H,4,10-15H2,1-3H3,(H,32,33)
InChIKeyLCZKYTTYJQTMHD-UHFFFAOYSA-N
MW514.09 g/mol
LogP6.53
Rot. Bonds9

About 3-[4-[3-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-thiadiazol-3-yl]-2-ethylphenyl]piperidin-1-yl]propanoic acid

3-[4-[3-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-thiadiazol-3-yl]-2-ethylphenyl]piperidin-1-yl]propanoic acid (PubChem CID 54579596) has the molecular formula C27H32ClN3O3S and a molecular weight of 514.09 g/mol. Its IUPAC name is 3-[4-[3-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-thiadiazol-3-yl]-2-ethylphenyl]piperidin-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-[3-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-thiadiazol-3-yl]-2-ethylphenyl]piperidin-1-yl]propanoic acid
PubChem CID54579596
Molecular FormulaC27H32ClN3O3S
Molecular Weight514.09 g/mol
Exact Mass513.19
IUPAC Name3-[4-[3-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-thiadiazol-3-yl]-2-ethylphenyl]piperidin-1-yl]propanoic acid
SMILESCCc1c(-c2nsc(-c3ccc(OC(C)C)c(Cl)c3)n2)cccc1C1CCN(CCC(=O)O)CC1
InChIInChI=1S/C27H32ClN3O3S/c1-4-20-21(18-10-13-31(14-11-18)15-12-25(32)33)6-5-7-22(20)26-29-27(35-30-26)19-8-9-24(23(28)16-19)34-17(2)3/h5-9,16-18H,4,10-15H2,1-3H3,(H,32,33)
InChIKeyLCZKYTTYJQTMHD-UHFFFAOYSA-N
XLogP6.53
TPSA75.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.09
LogP ≤ 56.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-thiadiazol-3-yl]-2-ethylphenyl]piperidin-1-yl]propanoic acid?
The IUPAC name of 3-[4-[3-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-thiadiazol-3-yl]-2-ethylphenyl]piperidin-1-yl]propanoic acid (CID 54579596) is 3-[4-[3-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-thiadiazol-3-yl]-2-ethylphenyl]piperidin-1-yl]propanoic acid.
What is the SMILES notation for 3-[4-[3-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-thiadiazol-3-yl]-2-ethylphenyl]piperidin-1-yl]propanoic acid?
The canonical SMILES for 3-[4-[3-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-thiadiazol-3-yl]-2-ethylphenyl]piperidin-1-yl]propanoic acid is CCc1c(-c2nsc(-c3ccc(OC(C)C)c(Cl)c3)n2)cccc1C1CCN(CCC(=O)O)CC1.
What is the InChIKey of 3-[4-[3-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-thiadiazol-3-yl]-2-ethylphenyl]piperidin-1-yl]propanoic acid?
The InChIKey is LCZKYTTYJQTMHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32ClN3O3S/c1-4-20-21(18-10-13-31(14-11-18)15-12-25(32)33)6-5-7-22(20)26-29-27(35-30-26)19-8-9-24(23(28)16-19)34-17(2)3/h5-9,16-18H,4,10-15H2,1-3H3,(H,32,33).
What are the key properties of 3-[4-[3-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-thiadiazol-3-yl]-2-ethylphenyl]piperidin-1-yl]propanoic acid?
3-[4-[3-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-thiadiazol-3-yl]-2-ethylphenyl]piperidin-1-yl]propanoic acid has a molecular weight of 514.09 g/mol, XLogP of 6.53, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-thiadiazol-3-yl]-2-ethylphenyl]piperidin-1-yl]propanoic acid is sourced from PubChem (CID 54579596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).