4-[5-[5-[4-(5-ethyl-1,3,4-oxadiazol-2-yl)phenoxy]pentyl]-1,1-dioxo-1,2,5-thiadiazol-2-yl]pyridin-2-amine

C22H26N6O4S — CID 142734972

IUPAC4-[5-[5-[4-(5-ethyl-1,3,4-oxadiazol-2-yl)phenoxy]pentyl]-1,1-dioxo-1,2,5-thiadiazol-2-yl]pyridin-2-amine
SMILESCCc1nnc(-c2ccc(OCCCCCN3C=CN(c4ccnc(N)c4)S3(=O)=O)cc2)o1
InChIInChI=1S/C22H26N6O4S/c1-2-21-25-26-22(32-21)17-6-8-19(9-7-17)31-15-5-3-4-12-27-13-14-28(33(27,29)30)18-10-11-24-20(23)16-18/h6-11,13-14,16H,2-5,12,15H2,1H3,(H2,23,24)
InChIKeyABKPPOCLLJLPLW-UHFFFAOYSA-N
MW470.56 g/mol
LogP3.36
Rot. Bonds10

About 4-[5-[5-[4-(5-ethyl-1,3,4-oxadiazol-2-yl)phenoxy]pentyl]-1,1-dioxo-1,2,5-thiadiazol-2-yl]pyridin-2-amine

4-[5-[5-[4-(5-ethyl-1,3,4-oxadiazol-2-yl)phenoxy]pentyl]-1,1-dioxo-1,2,5-thiadiazol-2-yl]pyridin-2-amine (PubChem CID 142734972) has the molecular formula C22H26N6O4S and a molecular weight of 470.56 g/mol. Its IUPAC name is 4-[5-[5-[4-(5-ethyl-1,3,4-oxadiazol-2-yl)phenoxy]pentyl]-1,1-dioxo-1,2,5-thiadiazol-2-yl]pyridin-2-amine.

Molecular Properties

Compound Name4-[5-[5-[4-(5-ethyl-1,3,4-oxadiazol-2-yl)phenoxy]pentyl]-1,1-dioxo-1,2,5-thiadiazol-2-yl]pyridin-2-amine
PubChem CID142734972
Molecular FormulaC22H26N6O4S
Molecular Weight470.56 g/mol
Exact Mass470.17
IUPAC Name4-[5-[5-[4-(5-ethyl-1,3,4-oxadiazol-2-yl)phenoxy]pentyl]-1,1-dioxo-1,2,5-thiadiazol-2-yl]pyridin-2-amine
SMILESCCc1nnc(-c2ccc(OCCCCCN3C=CN(c4ccnc(N)c4)S3(=O)=O)cc2)o1
InChIInChI=1S/C22H26N6O4S/c1-2-21-25-26-22(32-21)17-6-8-19(9-7-17)31-15-5-3-4-12-27-13-14-28(33(27,29)30)18-10-11-24-20(23)16-18/h6-11,13-14,16H,2-5,12,15H2,1H3,(H2,23,24)
InChIKeyABKPPOCLLJLPLW-UHFFFAOYSA-N
XLogP3.36
TPSA127.68 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.56
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[5-[4-(5-ethyl-1,3,4-oxadiazol-2-yl)phenoxy]pentyl]-1,1-dioxo-1,2,5-thiadiazol-2-yl]pyridin-2-amine?
The IUPAC name of 4-[5-[5-[4-(5-ethyl-1,3,4-oxadiazol-2-yl)phenoxy]pentyl]-1,1-dioxo-1,2,5-thiadiazol-2-yl]pyridin-2-amine (CID 142734972) is 4-[5-[5-[4-(5-ethyl-1,3,4-oxadiazol-2-yl)phenoxy]pentyl]-1,1-dioxo-1,2,5-thiadiazol-2-yl]pyridin-2-amine.
What is the SMILES notation for 4-[5-[5-[4-(5-ethyl-1,3,4-oxadiazol-2-yl)phenoxy]pentyl]-1,1-dioxo-1,2,5-thiadiazol-2-yl]pyridin-2-amine?
The canonical SMILES for 4-[5-[5-[4-(5-ethyl-1,3,4-oxadiazol-2-yl)phenoxy]pentyl]-1,1-dioxo-1,2,5-thiadiazol-2-yl]pyridin-2-amine is CCc1nnc(-c2ccc(OCCCCCN3C=CN(c4ccnc(N)c4)S3(=O)=O)cc2)o1.
What is the InChIKey of 4-[5-[5-[4-(5-ethyl-1,3,4-oxadiazol-2-yl)phenoxy]pentyl]-1,1-dioxo-1,2,5-thiadiazol-2-yl]pyridin-2-amine?
The InChIKey is ABKPPOCLLJLPLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N6O4S/c1-2-21-25-26-22(32-21)17-6-8-19(9-7-17)31-15-5-3-4-12-27-13-14-28(33(27,29)30)18-10-11-24-20(23)16-18/h6-11,13-14,16H,2-5,12,15H2,1H3,(H2,23,24).
What are the key properties of 4-[5-[5-[4-(5-ethyl-1,3,4-oxadiazol-2-yl)phenoxy]pentyl]-1,1-dioxo-1,2,5-thiadiazol-2-yl]pyridin-2-amine?
4-[5-[5-[4-(5-ethyl-1,3,4-oxadiazol-2-yl)phenoxy]pentyl]-1,1-dioxo-1,2,5-thiadiazol-2-yl]pyridin-2-amine has a molecular weight of 470.56 g/mol, XLogP of 3.36, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[5-[4-(5-ethyl-1,3,4-oxadiazol-2-yl)phenoxy]pentyl]-1,1-dioxo-1,2,5-thiadiazol-2-yl]pyridin-2-amine is sourced from PubChem (CID 142734972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).