4-[5-[5-[[6-[(E)-ethoxyiminomethyl]-3-pyridinyl]oxy]pentyl]-1-oxo-1,2,5-thiadiazolidin-2-yl]pyridin-2-amine

C20H28N6O3S — CID 144953178

IUPAC4-[5-[5-[[6-[(E)-ethoxyiminomethyl]-3-pyridinyl]oxy]pentyl]-1-oxo-1,2,5-thiadiazolidin-2-yl]pyridin-2-amine
SMILESCCO/N=C/c1ccc(OCCCCCN2CCN(c3ccnc(N)c3)S2=O)cn1
InChIInChI=1S/C20H28N6O3S/c1-2-29-24-15-17-6-7-19(16-23-17)28-13-5-3-4-10-25-11-12-26(30(25)27)18-8-9-22-20(21)14-18/h6-9,14-16H,2-5,10-13H2,1H3,(H2,21,22)/b24-15+
InChIKeyXQNOMKOBNULIDE-BUVRLJJBSA-N
MW432.55 g/mol
LogP2.38
Rot. Bonds11

About 4-[5-[5-[[6-[(E)-ethoxyiminomethyl]-3-pyridinyl]oxy]pentyl]-1-oxo-1,2,5-thiadiazolidin-2-yl]pyridin-2-amine

4-[5-[5-[[6-[(E)-ethoxyiminomethyl]-3-pyridinyl]oxy]pentyl]-1-oxo-1,2,5-thiadiazolidin-2-yl]pyridin-2-amine (PubChem CID 144953178) has the molecular formula C20H28N6O3S and a molecular weight of 432.55 g/mol. Its IUPAC name is 4-[5-[5-[[6-[(E)-ethoxyiminomethyl]-3-pyridinyl]oxy]pentyl]-1-oxo-1,2,5-thiadiazolidin-2-yl]pyridin-2-amine.

Molecular Properties

Compound Name4-[5-[5-[[6-[(E)-ethoxyiminomethyl]-3-pyridinyl]oxy]pentyl]-1-oxo-1,2,5-thiadiazolidin-2-yl]pyridin-2-amine
PubChem CID144953178
Molecular FormulaC20H28N6O3S
Molecular Weight432.55 g/mol
Exact Mass432.19
IUPAC Name4-[5-[5-[[6-[(E)-ethoxyiminomethyl]-3-pyridinyl]oxy]pentyl]-1-oxo-1,2,5-thiadiazolidin-2-yl]pyridin-2-amine
SMILESCCO/N=C/c1ccc(OCCCCCN2CCN(c3ccnc(N)c3)S2=O)cn1
InChIInChI=1S/C20H28N6O3S/c1-2-29-24-15-17-6-7-19(16-23-17)28-13-5-3-4-10-25-11-12-26(30(25)27)18-8-9-22-20(21)14-18/h6-9,14-16H,2-5,10-13H2,1H3,(H2,21,22)/b24-15+
InChIKeyXQNOMKOBNULIDE-BUVRLJJBSA-N
XLogP2.38
TPSA106.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.55
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[5-[[6-[(E)-ethoxyiminomethyl]-3-pyridinyl]oxy]pentyl]-1-oxo-1,2,5-thiadiazolidin-2-yl]pyridin-2-amine?
The IUPAC name of 4-[5-[5-[[6-[(E)-ethoxyiminomethyl]-3-pyridinyl]oxy]pentyl]-1-oxo-1,2,5-thiadiazolidin-2-yl]pyridin-2-amine (CID 144953178) is 4-[5-[5-[[6-[(E)-ethoxyiminomethyl]-3-pyridinyl]oxy]pentyl]-1-oxo-1,2,5-thiadiazolidin-2-yl]pyridin-2-amine.
What is the SMILES notation for 4-[5-[5-[[6-[(E)-ethoxyiminomethyl]-3-pyridinyl]oxy]pentyl]-1-oxo-1,2,5-thiadiazolidin-2-yl]pyridin-2-amine?
The canonical SMILES for 4-[5-[5-[[6-[(E)-ethoxyiminomethyl]-3-pyridinyl]oxy]pentyl]-1-oxo-1,2,5-thiadiazolidin-2-yl]pyridin-2-amine is CCO/N=C/c1ccc(OCCCCCN2CCN(c3ccnc(N)c3)S2=O)cn1.
What is the InChIKey of 4-[5-[5-[[6-[(E)-ethoxyiminomethyl]-3-pyridinyl]oxy]pentyl]-1-oxo-1,2,5-thiadiazolidin-2-yl]pyridin-2-amine?
The InChIKey is XQNOMKOBNULIDE-BUVRLJJBSA-N. The full InChI is InChI=1S/C20H28N6O3S/c1-2-29-24-15-17-6-7-19(16-23-17)28-13-5-3-4-10-25-11-12-26(30(25)27)18-8-9-22-20(21)14-18/h6-9,14-16H,2-5,10-13H2,1H3,(H2,21,22)/b24-15+.
What are the key properties of 4-[5-[5-[[6-[(E)-ethoxyiminomethyl]-3-pyridinyl]oxy]pentyl]-1-oxo-1,2,5-thiadiazolidin-2-yl]pyridin-2-amine?
4-[5-[5-[[6-[(E)-ethoxyiminomethyl]-3-pyridinyl]oxy]pentyl]-1-oxo-1,2,5-thiadiazolidin-2-yl]pyridin-2-amine has a molecular weight of 432.55 g/mol, XLogP of 2.38, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[5-[[6-[(E)-ethoxyiminomethyl]-3-pyridinyl]oxy]pentyl]-1-oxo-1,2,5-thiadiazolidin-2-yl]pyridin-2-amine is sourced from PubChem (CID 144953178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).