3-[5-(2,6-dimethyl-4-pyridinyl)-6-propan-2-yl-4H-thieno[3,2-b]pyrrol-2-yl]-5-piperazin-1-yl-1,2,4-oxadiazole

C22H26N6OS — CID 164876303

IUPAC3-[5-(2,6-dimethyl-4-pyridinyl)-6-propan-2-yl-4H-thieno[3,2-b]pyrrol-2-yl]-5-piperazin-1-yl-1,2,4-oxadiazole
SMILESCc1cc(-c2[nH]c3cc(-c4noc(N5CCNCC5)n4)sc3c2C(C)C)cc(C)n1
InChIInChI=1S/C22H26N6OS/c1-12(2)18-19(15-9-13(3)24-14(4)10-15)25-16-11-17(30-20(16)18)21-26-22(29-27-21)28-7-5-23-6-8-28/h9-12,23,25H,5-8H2,1-4H3
InChIKeyZQCURTGHRQYEEU-UHFFFAOYSA-N
MW422.56 g/mol
LogP4.49
Rot. Bonds4

About 3-[5-(2,6-dimethyl-4-pyridinyl)-6-propan-2-yl-4H-thieno[3,2-b]pyrrol-2-yl]-5-piperazin-1-yl-1,2,4-oxadiazole

3-[5-(2,6-dimethyl-4-pyridinyl)-6-propan-2-yl-4H-thieno[3,2-b]pyrrol-2-yl]-5-piperazin-1-yl-1,2,4-oxadiazole (PubChem CID 164876303) has the molecular formula C22H26N6OS and a molecular weight of 422.56 g/mol. Its IUPAC name is 3-[5-(2,6-dimethyl-4-pyridinyl)-6-propan-2-yl-4H-thieno[3,2-b]pyrrol-2-yl]-5-piperazin-1-yl-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-[5-(2,6-dimethyl-4-pyridinyl)-6-propan-2-yl-4H-thieno[3,2-b]pyrrol-2-yl]-5-piperazin-1-yl-1,2,4-oxadiazole
PubChem CID164876303
Molecular FormulaC22H26N6OS
Molecular Weight422.56 g/mol
Exact Mass422.19
IUPAC Name3-[5-(2,6-dimethyl-4-pyridinyl)-6-propan-2-yl-4H-thieno[3,2-b]pyrrol-2-yl]-5-piperazin-1-yl-1,2,4-oxadiazole
SMILESCc1cc(-c2[nH]c3cc(-c4noc(N5CCNCC5)n4)sc3c2C(C)C)cc(C)n1
InChIInChI=1S/C22H26N6OS/c1-12(2)18-19(15-9-13(3)24-14(4)10-15)25-16-11-17(30-20(16)18)21-26-22(29-27-21)28-7-5-23-6-8-28/h9-12,23,25H,5-8H2,1-4H3
InChIKeyZQCURTGHRQYEEU-UHFFFAOYSA-N
XLogP4.49
TPSA82.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.56
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 3-[5-(2,6-dimethyl-4-pyridinyl)-6-propan-2-yl-4H-thieno[3,2-b]pyrrol-2-yl]-5-piperazin-1-yl-1,2,4-oxadiazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(2,6-dimethyl-4-pyridinyl)-6-propan-2-yl-4H-thieno[3,2-b]pyrrol-2-yl]-5-piperazin-1-yl-1,2,4-oxadiazole?
The IUPAC name of 3-[5-(2,6-dimethyl-4-pyridinyl)-6-propan-2-yl-4H-thieno[3,2-b]pyrrol-2-yl]-5-piperazin-1-yl-1,2,4-oxadiazole (CID 164876303) is 3-[5-(2,6-dimethyl-4-pyridinyl)-6-propan-2-yl-4H-thieno[3,2-b]pyrrol-2-yl]-5-piperazin-1-yl-1,2,4-oxadiazole.
What is the SMILES notation for 3-[5-(2,6-dimethyl-4-pyridinyl)-6-propan-2-yl-4H-thieno[3,2-b]pyrrol-2-yl]-5-piperazin-1-yl-1,2,4-oxadiazole?
The canonical SMILES for 3-[5-(2,6-dimethyl-4-pyridinyl)-6-propan-2-yl-4H-thieno[3,2-b]pyrrol-2-yl]-5-piperazin-1-yl-1,2,4-oxadiazole is Cc1cc(-c2[nH]c3cc(-c4noc(N5CCNCC5)n4)sc3c2C(C)C)cc(C)n1.
What is the InChIKey of 3-[5-(2,6-dimethyl-4-pyridinyl)-6-propan-2-yl-4H-thieno[3,2-b]pyrrol-2-yl]-5-piperazin-1-yl-1,2,4-oxadiazole?
The InChIKey is ZQCURTGHRQYEEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N6OS/c1-12(2)18-19(15-9-13(3)24-14(4)10-15)25-16-11-17(30-20(16)18)21-26-22(29-27-21)28-7-5-23-6-8-28/h9-12,23,25H,5-8H2,1-4H3.
What are the key properties of 3-[5-(2,6-dimethyl-4-pyridinyl)-6-propan-2-yl-4H-thieno[3,2-b]pyrrol-2-yl]-5-piperazin-1-yl-1,2,4-oxadiazole?
3-[5-(2,6-dimethyl-4-pyridinyl)-6-propan-2-yl-4H-thieno[3,2-b]pyrrol-2-yl]-5-piperazin-1-yl-1,2,4-oxadiazole has a molecular weight of 422.56 g/mol, XLogP of 4.49, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(2,6-dimethyl-4-pyridinyl)-6-propan-2-yl-4H-thieno[3,2-b]pyrrol-2-yl]-5-piperazin-1-yl-1,2,4-oxadiazole is sourced from PubChem (CID 164876303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).