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

C22H28N6O4S — CID 118491892

IUPAC4-[5-[5-[4-(5-ethyl-1,3,4-oxadiazol-2-yl)phenoxy]pentyl]-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]pyridin-2-amine
SMILESCCc1nnc(-c2ccc(OCCCCCN3CCN(c4ccnc(N)c4)S3(=O)=O)cc2)o1
InChIInChI=1S/C22H28N6O4S/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/h6-11,16H,2-5,12-15H2,1H3,(H2,23,24)
InChIKeyJCCNNLHSKVHWEB-UHFFFAOYSA-N
MW472.57 g/mol
LogP2.89
Rot. Bonds10

About 4-[5-[5-[4-(5-ethyl-1,3,4-oxadiazol-2-yl)phenoxy]pentyl]-1,1-dioxo-1,2,5-thiadiazolidin-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-thiadiazolidin-2-yl]pyridin-2-amine (PubChem CID 118491892) has the molecular formula C22H28N6O4S and a molecular weight of 472.57 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-thiadiazolidin-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-thiadiazolidin-2-yl]pyridin-2-amine
PubChem CID118491892
Molecular FormulaC22H28N6O4S
Molecular Weight472.57 g/mol
Exact Mass472.19
IUPAC Name4-[5-[5-[4-(5-ethyl-1,3,4-oxadiazol-2-yl)phenoxy]pentyl]-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]pyridin-2-amine
SMILESCCc1nnc(-c2ccc(OCCCCCN3CCN(c4ccnc(N)c4)S3(=O)=O)cc2)o1
InChIInChI=1S/C22H28N6O4S/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/h6-11,16H,2-5,12-15H2,1H3,(H2,23,24)
InChIKeyJCCNNLHSKVHWEB-UHFFFAOYSA-N
XLogP2.89
TPSA127.68 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.57
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 4-[5-[5-[4-(5-ethyl-1,3,4-oxadiazol-2-yl)phenoxy]pentyl]-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]pyridin-2-amine with MolForge

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Related Compounds

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
4-[5-[5-[4-(4-chlorophenyl)phenoxy]pentyl]-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]pyridin-2-amine
CID 118492119
4-[5-[5-[[5-(2-ethyltetrazol-5-yl)-2-pyridinyl]oxy]pentyl]-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]pyridin-2-amine
CID 118492152
2-[5-[4-(4-chlorophenyl)phenoxy]pentyl]-5-pyridin-4-yl-1,2,5-thiadiazolidine 1,1-dioxide
CID 118491918
ethyl 4-[2-[2-[5-(2-amino-4-pyridinyl)-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]ethoxy]ethoxy]benzenecarboximidate
CID 140777161
4-[5-[5-[4-[(E)-ethoxyiminomethyl]phenoxy]-3-methylpentyl]-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]pyridin-2-amine
CID 118491931
5-[5-[5-[[(1E)-1-ethoxyimino-2,3-dihydroinden-5-yl]oxy]pentyl]-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]pyridin-2-amine
CID 118492170
2-(4-hexadecoxyphenyl)-5-[4-[5-(4-hexadecoxyphenyl)-1,3,4-oxadiazol-2-yl]phenyl]-1,3,4-oxadiazole
CID 102166684
2-(4-decoxyphenyl)-5-[4-[5-(4-decoxyphenyl)-1,3,4-oxadiazol-2-yl]phenyl]-1,3,4-oxadiazole
CID 3725956
2,5-bis(4-octoxyphenyl)-1,3,4-oxadiazole
CID 102447909
5-(4-dodecoxyphenyl)-1,3,4-oxadiazol-2-amine
CID 102420099
4-[[5-(4-butoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]piperazin-2-one
CID 56815002

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-thiadiazolidin-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-thiadiazolidin-2-yl]pyridin-2-amine (CID 118491892) is 4-[5-[5-[4-(5-ethyl-1,3,4-oxadiazol-2-yl)phenoxy]pentyl]-1,1-dioxo-1,2,5-thiadiazolidin-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-thiadiazolidin-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-thiadiazolidin-2-yl]pyridin-2-amine is CCc1nnc(-c2ccc(OCCCCCN3CCN(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-thiadiazolidin-2-yl]pyridin-2-amine?
The InChIKey is JCCNNLHSKVHWEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N6O4S/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/h6-11,16H,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-thiadiazolidin-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-thiadiazolidin-2-yl]pyridin-2-amine has a molecular weight of 472.57 g/mol, XLogP of 2.89, 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-thiadiazolidin-2-yl]pyridin-2-amine is sourced from PubChem (CID 118491892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).