3,3-dimethyl-4-[1-[5-[5-(thiophen-3-ylmethyl)-1H-1,2,4-triazol-3-yl]-2-pyridinyl]piperidin-4-yl]oxybutanoic acid

C23H29N5O3S — CID 71611316

IUPAC3,3-dimethyl-4-[1-[5-[5-(thiophen-3-ylmethyl)-1H-1,2,4-triazol-3-yl]-2-pyridinyl]piperidin-4-yl]oxybutanoic acid
SMILESCC(C)(COC1CCN(c2ccc(-c3n[nH]c(Cc4ccsc4)n3)cn2)CC1)CC(=O)O
InChIInChI=1S/C23H29N5O3S/c1-23(2,12-21(29)30)15-31-18-5-8-28(9-6-18)20-4-3-17(13-24-20)22-25-19(26-27-22)11-16-7-10-32-14-16/h3-4,7,10,13-14,18H,5-6,8-9,11-12,15H2,1-2H3,(H,29,30)(H,25,26,27)
InChIKeySTMDEKJYODYLDL-UHFFFAOYSA-N
MW455.58 g/mol
LogP4.01
Rot. Bonds9

About 3,3-dimethyl-4-[1-[5-[5-(thiophen-3-ylmethyl)-1H-1,2,4-triazol-3-yl]-2-pyridinyl]piperidin-4-yl]oxybutanoic acid

3,3-dimethyl-4-[1-[5-[5-(thiophen-3-ylmethyl)-1H-1,2,4-triazol-3-yl]-2-pyridinyl]piperidin-4-yl]oxybutanoic acid (PubChem CID 71611316) has the molecular formula C23H29N5O3S and a molecular weight of 455.58 g/mol. Its IUPAC name is 3,3-dimethyl-4-[1-[5-[5-(thiophen-3-ylmethyl)-1H-1,2,4-triazol-3-yl]-2-pyridinyl]piperidin-4-yl]oxybutanoic acid.

Molecular Properties

Compound Name3,3-dimethyl-4-[1-[5-[5-(thiophen-3-ylmethyl)-1H-1,2,4-triazol-3-yl]-2-pyridinyl]piperidin-4-yl]oxybutanoic acid
PubChem CID71611316
Molecular FormulaC23H29N5O3S
Molecular Weight455.58 g/mol
Exact Mass455.20
IUPAC Name3,3-dimethyl-4-[1-[5-[5-(thiophen-3-ylmethyl)-1H-1,2,4-triazol-3-yl]-2-pyridinyl]piperidin-4-yl]oxybutanoic acid
SMILESCC(C)(COC1CCN(c2ccc(-c3n[nH]c(Cc4ccsc4)n3)cn2)CC1)CC(=O)O
InChIInChI=1S/C23H29N5O3S/c1-23(2,12-21(29)30)15-31-18-5-8-28(9-6-18)20-4-3-17(13-24-20)22-25-19(26-27-22)11-16-7-10-32-14-16/h3-4,7,10,13-14,18H,5-6,8-9,11-12,15H2,1-2H3,(H,29,30)(H,25,26,27)
InChIKeySTMDEKJYODYLDL-UHFFFAOYSA-N
XLogP4.01
TPSA104.23 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.58
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 3,3-dimethyl-4-[1-[5-[5-(thiophen-3-ylmethyl)-1H-1,2,4-triazol-3-yl]-2-pyridinyl]piperidin-4-yl]oxybutanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-4-[1-[5-[5-(thiophen-3-ylmethyl)-1H-1,2,4-triazol-3-yl]-2-pyridinyl]piperidin-4-yl]oxybutanoic acid?
The IUPAC name of 3,3-dimethyl-4-[1-[5-[5-(thiophen-3-ylmethyl)-1H-1,2,4-triazol-3-yl]-2-pyridinyl]piperidin-4-yl]oxybutanoic acid (CID 71611316) is 3,3-dimethyl-4-[1-[5-[5-(thiophen-3-ylmethyl)-1H-1,2,4-triazol-3-yl]-2-pyridinyl]piperidin-4-yl]oxybutanoic acid.
What is the SMILES notation for 3,3-dimethyl-4-[1-[5-[5-(thiophen-3-ylmethyl)-1H-1,2,4-triazol-3-yl]-2-pyridinyl]piperidin-4-yl]oxybutanoic acid?
The canonical SMILES for 3,3-dimethyl-4-[1-[5-[5-(thiophen-3-ylmethyl)-1H-1,2,4-triazol-3-yl]-2-pyridinyl]piperidin-4-yl]oxybutanoic acid is CC(C)(COC1CCN(c2ccc(-c3n[nH]c(Cc4ccsc4)n3)cn2)CC1)CC(=O)O.
What is the InChIKey of 3,3-dimethyl-4-[1-[5-[5-(thiophen-3-ylmethyl)-1H-1,2,4-triazol-3-yl]-2-pyridinyl]piperidin-4-yl]oxybutanoic acid?
The InChIKey is STMDEKJYODYLDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N5O3S/c1-23(2,12-21(29)30)15-31-18-5-8-28(9-6-18)20-4-3-17(13-24-20)22-25-19(26-27-22)11-16-7-10-32-14-16/h3-4,7,10,13-14,18H,5-6,8-9,11-12,15H2,1-2H3,(H,29,30)(H,25,26,27).
What are the key properties of 3,3-dimethyl-4-[1-[5-[5-(thiophen-3-ylmethyl)-1H-1,2,4-triazol-3-yl]-2-pyridinyl]piperidin-4-yl]oxybutanoic acid?
3,3-dimethyl-4-[1-[5-[5-(thiophen-3-ylmethyl)-1H-1,2,4-triazol-3-yl]-2-pyridinyl]piperidin-4-yl]oxybutanoic acid has a molecular weight of 455.58 g/mol, XLogP of 4.01, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-4-[1-[5-[5-(thiophen-3-ylmethyl)-1H-1,2,4-triazol-3-yl]-2-pyridinyl]piperidin-4-yl]oxybutanoic acid is sourced from PubChem (CID 71611316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).