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

C31H27N7OS — CID 56968770

IUPAC2-[(3R)-1-(1-benzothiophen-3-ylmethyl)piperidin-3-yl]-5-[3-(2-methylindazol-5-yl)-1H-indazol-5-yl]-1,3,4-oxadiazole
SMILESCn1cc2cc(-c3n[nH]c4ccc(-c5nnc([C@@H]6CCCN(Cc7csc8ccccc78)C6)o5)cc34)ccc2n1
InChIInChI=1S/C31H27N7OS/c1-37-15-22-13-19(8-10-26(22)36-37)29-25-14-20(9-11-27(25)32-33-29)30-34-35-31(39-30)21-5-4-12-38(16-21)17-23-18-40-28-7-3-2-6-24(23)28/h2-3,6-11,13-15,18,21H,4-5,12,16-17H2,1H3,(H,32,33)/t21-/m1/s1
InChIKeyDBDNPGKNCAIAEH-OAQYLSRUSA-N
MW545.67 g/mol
LogP6.76
Rot. Bonds5

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

2-[(3R)-1-(1-benzothiophen-3-ylmethyl)piperidin-3-yl]-5-[3-(2-methylindazol-5-yl)-1H-indazol-5-yl]-1,3,4-oxadiazole (PubChem CID 56968770) has the molecular formula C31H27N7OS and a molecular weight of 545.67 g/mol. Its IUPAC name is 2-[(3R)-1-(1-benzothiophen-3-ylmethyl)piperidin-3-yl]-5-[3-(2-methylindazol-5-yl)-1H-indazol-5-yl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[(3R)-1-(1-benzothiophen-3-ylmethyl)piperidin-3-yl]-5-[3-(2-methylindazol-5-yl)-1H-indazol-5-yl]-1,3,4-oxadiazole
PubChem CID56968770
Molecular FormulaC31H27N7OS
Molecular Weight545.67 g/mol
Exact Mass545.20
IUPAC Name2-[(3R)-1-(1-benzothiophen-3-ylmethyl)piperidin-3-yl]-5-[3-(2-methylindazol-5-yl)-1H-indazol-5-yl]-1,3,4-oxadiazole
SMILESCn1cc2cc(-c3n[nH]c4ccc(-c5nnc([C@@H]6CCCN(Cc7csc8ccccc78)C6)o5)cc34)ccc2n1
InChIInChI=1S/C31H27N7OS/c1-37-15-22-13-19(8-10-26(22)36-37)29-25-14-20(9-11-27(25)32-33-29)30-34-35-31(39-30)21-5-4-12-38(16-21)17-23-18-40-28-7-3-2-6-24(23)28/h2-3,6-11,13-15,18,21H,4-5,12,16-17H2,1H3,(H,32,33)/t21-/m1/s1
InChIKeyDBDNPGKNCAIAEH-OAQYLSRUSA-N
XLogP6.76
TPSA88.66 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.67
LogP ≤ 56.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-1-(1-benzothiophen-3-ylmethyl)piperidin-3-yl]-5-[3-(2-methylindazol-5-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-(2-methylindazol-5-yl)-1H-indazol-5-yl]-1,3,4-oxadiazole (CID 56968770) is 2-[(3R)-1-(1-benzothiophen-3-ylmethyl)piperidin-3-yl]-5-[3-(2-methylindazol-5-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-(2-methylindazol-5-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-(2-methylindazol-5-yl)-1H-indazol-5-yl]-1,3,4-oxadiazole is Cn1cc2cc(-c3n[nH]c4ccc(-c5nnc([C@@H]6CCCN(Cc7csc8ccccc78)C6)o5)cc34)ccc2n1.
What is the InChIKey of 2-[(3R)-1-(1-benzothiophen-3-ylmethyl)piperidin-3-yl]-5-[3-(2-methylindazol-5-yl)-1H-indazol-5-yl]-1,3,4-oxadiazole?
The InChIKey is DBDNPGKNCAIAEH-OAQYLSRUSA-N. The full InChI is InChI=1S/C31H27N7OS/c1-37-15-22-13-19(8-10-26(22)36-37)29-25-14-20(9-11-27(25)32-33-29)30-34-35-31(39-30)21-5-4-12-38(16-21)17-23-18-40-28-7-3-2-6-24(23)28/h2-3,6-11,13-15,18,21H,4-5,12,16-17H2,1H3,(H,32,33)/t21-/m1/s1.
What are the key properties of 2-[(3R)-1-(1-benzothiophen-3-ylmethyl)piperidin-3-yl]-5-[3-(2-methylindazol-5-yl)-1H-indazol-5-yl]-1,3,4-oxadiazole?
2-[(3R)-1-(1-benzothiophen-3-ylmethyl)piperidin-3-yl]-5-[3-(2-methylindazol-5-yl)-1H-indazol-5-yl]-1,3,4-oxadiazole has a molecular weight of 545.67 g/mol, XLogP of 6.76, 5 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-(2-methylindazol-5-yl)-1H-indazol-5-yl]-1,3,4-oxadiazole is sourced from PubChem (CID 56968770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).