4-[5-[5-[[5-(2-ethyltetrazol-5-yl)-2-pyridinyl]oxy]pentyl]-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]pyridin-2-amine

C20H27N9O3S — CID 118492152

IUPAC4-[5-[5-[[5-(2-ethyltetrazol-5-yl)-2-pyridinyl]oxy]pentyl]-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]pyridin-2-amine
SMILESCCn1nnc(-c2ccc(OCCCCCN3CCN(c4ccnc(N)c4)S3(=O)=O)nc2)n1
InChIInChI=1S/C20H27N9O3S/c1-2-29-25-20(24-26-29)16-6-7-19(23-15-16)32-13-5-3-4-10-27-11-12-28(33(27,30)31)17-8-9-22-18(21)14-17/h6-9,14-15H,2-5,10-13H2,1H3,(H2,21,22)
InChIKeyNNJAIXROMPTBNG-UHFFFAOYSA-N
MW473.56 g/mol
LogP1.35
Rot. Bonds10

About 4-[5-[5-[[5-(2-ethyltetrazol-5-yl)-2-pyridinyl]oxy]pentyl]-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]pyridin-2-amine

4-[5-[5-[[5-(2-ethyltetrazol-5-yl)-2-pyridinyl]oxy]pentyl]-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]pyridin-2-amine (PubChem CID 118492152) has the molecular formula C20H27N9O3S and a molecular weight of 473.56 g/mol. Its IUPAC name is 4-[5-[5-[[5-(2-ethyltetrazol-5-yl)-2-pyridinyl]oxy]pentyl]-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]pyridin-2-amine.

Molecular Properties

Compound Name4-[5-[5-[[5-(2-ethyltetrazol-5-yl)-2-pyridinyl]oxy]pentyl]-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]pyridin-2-amine
PubChem CID118492152
Molecular FormulaC20H27N9O3S
Molecular Weight473.56 g/mol
Exact Mass473.20
IUPAC Name4-[5-[5-[[5-(2-ethyltetrazol-5-yl)-2-pyridinyl]oxy]pentyl]-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]pyridin-2-amine
SMILESCCn1nnc(-c2ccc(OCCCCCN3CCN(c4ccnc(N)c4)S3(=O)=O)nc2)n1
InChIInChI=1S/C20H27N9O3S/c1-2-29-25-20(24-26-29)16-6-7-19(23-15-16)32-13-5-3-4-10-27-11-12-28(33(27,30)31)17-8-9-22-18(21)14-17/h6-9,14-15H,2-5,10-13H2,1H3,(H2,21,22)
InChIKeyNNJAIXROMPTBNG-UHFFFAOYSA-N
XLogP1.35
TPSA145.25 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.56
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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-[[5-(2-ethyltetrazol-5-yl)-2-pyridinyl]oxy]pentyl]-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]pyridin-2-amine?
The IUPAC name of 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) is 4-[5-[5-[[5-(2-ethyltetrazol-5-yl)-2-pyridinyl]oxy]pentyl]-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]pyridin-2-amine.
What is the SMILES notation for 4-[5-[5-[[5-(2-ethyltetrazol-5-yl)-2-pyridinyl]oxy]pentyl]-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]pyridin-2-amine?
The canonical SMILES for 4-[5-[5-[[5-(2-ethyltetrazol-5-yl)-2-pyridinyl]oxy]pentyl]-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]pyridin-2-amine is CCn1nnc(-c2ccc(OCCCCCN3CCN(c4ccnc(N)c4)S3(=O)=O)nc2)n1.
What is the InChIKey of 4-[5-[5-[[5-(2-ethyltetrazol-5-yl)-2-pyridinyl]oxy]pentyl]-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]pyridin-2-amine?
The InChIKey is NNJAIXROMPTBNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N9O3S/c1-2-29-25-20(24-26-29)16-6-7-19(23-15-16)32-13-5-3-4-10-27-11-12-28(33(27,30)31)17-8-9-22-18(21)14-17/h6-9,14-15H,2-5,10-13H2,1H3,(H2,21,22).
What are the key properties of 4-[5-[5-[[5-(2-ethyltetrazol-5-yl)-2-pyridinyl]oxy]pentyl]-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]pyridin-2-amine?
4-[5-[5-[[5-(2-ethyltetrazol-5-yl)-2-pyridinyl]oxy]pentyl]-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]pyridin-2-amine has a molecular weight of 473.56 g/mol, XLogP of 1.35, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[5-[[5-(2-ethyltetrazol-5-yl)-2-pyridinyl]oxy]pentyl]-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]pyridin-2-amine is sourced from PubChem (CID 118492152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).