2-[(3R)-1-(1-benzothiophen-3-ylmethyl)piperidin-3-yl]-5-[3-(1-ethylpyrazol-4-yl)-1H-indazol-5-yl]-1,3,4-oxadiazole

C28H27N7OS — CID 56969217

IUPAC2-[(3R)-1-(1-benzothiophen-3-ylmethyl)piperidin-3-yl]-5-[3-(1-ethylpyrazol-4-yl)-1H-indazol-5-yl]-1,3,4-oxadiazole
SMILESCCn1cc(-c2n[nH]c3ccc(-c4nnc([C@@H]5CCCN(Cc6csc7ccccc67)C5)o4)cc23)cn1
InChIInChI=1S/C28H27N7OS/c1-2-35-16-20(13-29-35)26-23-12-18(9-10-24(23)30-31-26)27-32-33-28(36-27)19-6-5-11-34(14-19)15-21-17-37-25-8-4-3-7-22(21)25/h3-4,7-10,12-13,16-17,19H,2,5-6,11,14-15H2,1H3,(H,30,31)/t19-/m1/s1
InChIKeyXJEAACYHYKNXSI-LJQANCHMSA-N
MW509.64 g/mol
LogP6.09
Rot. Bonds6

About 2-[(3R)-1-(1-benzothiophen-3-ylmethyl)piperidin-3-yl]-5-[3-(1-ethylpyrazol-4-yl)-1H-indazol-5-yl]-1,3,4-oxadiazole

2-[(3R)-1-(1-benzothiophen-3-ylmethyl)piperidin-3-yl]-5-[3-(1-ethylpyrazol-4-yl)-1H-indazol-5-yl]-1,3,4-oxadiazole (PubChem CID 56969217) has the molecular formula C28H27N7OS and a molecular weight of 509.64 g/mol. Its IUPAC name is 2-[(3R)-1-(1-benzothiophen-3-ylmethyl)piperidin-3-yl]-5-[3-(1-ethylpyrazol-4-yl)-1H-indazol-5-yl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[(3R)-1-(1-benzothiophen-3-ylmethyl)piperidin-3-yl]-5-[3-(1-ethylpyrazol-4-yl)-1H-indazol-5-yl]-1,3,4-oxadiazole
PubChem CID56969217
Molecular FormulaC28H27N7OS
Molecular Weight509.64 g/mol
Exact Mass509.20
IUPAC Name2-[(3R)-1-(1-benzothiophen-3-ylmethyl)piperidin-3-yl]-5-[3-(1-ethylpyrazol-4-yl)-1H-indazol-5-yl]-1,3,4-oxadiazole
SMILESCCn1cc(-c2n[nH]c3ccc(-c4nnc([C@@H]5CCCN(Cc6csc7ccccc67)C5)o4)cc23)cn1
InChIInChI=1S/C28H27N7OS/c1-2-35-16-20(13-29-35)26-23-12-18(9-10-24(23)30-31-26)27-32-33-28(36-27)19-6-5-11-34(14-19)15-21-17-37-25-8-4-3-7-22(21)25/h3-4,7-10,12-13,16-17,19H,2,5-6,11,14-15H2,1H3,(H,30,31)/t19-/m1/s1
InChIKeyXJEAACYHYKNXSI-LJQANCHMSA-N
XLogP6.09
TPSA88.66 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.64
LogP ≤ 56.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[(3R)-1-(1-benzothiophen-3-ylmethyl)piperidin-3-yl]-5-[3-(1-ethylpyrazol-4-yl)-1H-indazol-5-yl]-1,3,4-oxadiazole 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 2-[(3R)-1-(1-benzothiophen-3-ylmethyl)piperidin-3-yl]-5-[3-(1-ethylpyrazol-4-yl)-1H-indazol-5-yl]-1,3,4-oxadiazole?
The IUPAC name of 2-[(3R)-1-(1-benzothiophen-3-ylmethyl)piperidin-3-yl]-5-[3-(1-ethylpyrazol-4-yl)-1H-indazol-5-yl]-1,3,4-oxadiazole (CID 56969217) is 2-[(3R)-1-(1-benzothiophen-3-ylmethyl)piperidin-3-yl]-5-[3-(1-ethylpyrazol-4-yl)-1H-indazol-5-yl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-[(3R)-1-(1-benzothiophen-3-ylmethyl)piperidin-3-yl]-5-[3-(1-ethylpyrazol-4-yl)-1H-indazol-5-yl]-1,3,4-oxadiazole?
The canonical SMILES for 2-[(3R)-1-(1-benzothiophen-3-ylmethyl)piperidin-3-yl]-5-[3-(1-ethylpyrazol-4-yl)-1H-indazol-5-yl]-1,3,4-oxadiazole is CCn1cc(-c2n[nH]c3ccc(-c4nnc([C@@H]5CCCN(Cc6csc7ccccc67)C5)o4)cc23)cn1.
What is the InChIKey of 2-[(3R)-1-(1-benzothiophen-3-ylmethyl)piperidin-3-yl]-5-[3-(1-ethylpyrazol-4-yl)-1H-indazol-5-yl]-1,3,4-oxadiazole?
The InChIKey is XJEAACYHYKNXSI-LJQANCHMSA-N. The full InChI is InChI=1S/C28H27N7OS/c1-2-35-16-20(13-29-35)26-23-12-18(9-10-24(23)30-31-26)27-32-33-28(36-27)19-6-5-11-34(14-19)15-21-17-37-25-8-4-3-7-22(21)25/h3-4,7-10,12-13,16-17,19H,2,5-6,11,14-15H2,1H3,(H,30,31)/t19-/m1/s1.
What are the key properties of 2-[(3R)-1-(1-benzothiophen-3-ylmethyl)piperidin-3-yl]-5-[3-(1-ethylpyrazol-4-yl)-1H-indazol-5-yl]-1,3,4-oxadiazole?
2-[(3R)-1-(1-benzothiophen-3-ylmethyl)piperidin-3-yl]-5-[3-(1-ethylpyrazol-4-yl)-1H-indazol-5-yl]-1,3,4-oxadiazole has a molecular weight of 509.64 g/mol, XLogP of 6.09, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-1-(1-benzothiophen-3-ylmethyl)piperidin-3-yl]-5-[3-(1-ethylpyrazol-4-yl)-1H-indazol-5-yl]-1,3,4-oxadiazole is sourced from PubChem (CID 56969217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).