4-[5-[5-[4-[(E)-N-ethoxy-C-ethylcarbonimidoyl]phenoxy]pentyl]-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]pyridin-2-amine

C23H33N5O4S — CID 118491889

IUPAC4-[5-[5-[4-[(E)-N-ethoxy-C-ethylcarbonimidoyl]phenoxy]pentyl]-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]pyridin-2-amine
SMILESCCO/N=C(\CC)c1ccc(OCCCCCN2CCN(c3ccnc(N)c3)S2(=O)=O)cc1
InChIInChI=1S/C23H33N5O4S/c1-3-22(26-32-4-2)19-8-10-21(11-9-19)31-17-7-5-6-14-27-15-16-28(33(27,29)30)20-12-13-25-23(24)18-20/h8-13,18H,3-7,14-17H2,1-2H3,(H2,24,25)/b26-22+
InChIKeyCTRPXHHYGOXZRW-XTCLZLMSSA-N
MW475.62 g/mol
LogP3.43
Rot. Bonds12

About 4-[5-[5-[4-[(E)-N-ethoxy-C-ethylcarbonimidoyl]phenoxy]pentyl]-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]pyridin-2-amine

4-[5-[5-[4-[(E)-N-ethoxy-C-ethylcarbonimidoyl]phenoxy]pentyl]-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]pyridin-2-amine (PubChem CID 118491889) has the molecular formula C23H33N5O4S and a molecular weight of 475.62 g/mol. Its IUPAC name is 4-[5-[5-[4-[(E)-N-ethoxy-C-ethylcarbonimidoyl]phenoxy]pentyl]-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]pyridin-2-amine.

Molecular Properties

Compound Name4-[5-[5-[4-[(E)-N-ethoxy-C-ethylcarbonimidoyl]phenoxy]pentyl]-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]pyridin-2-amine
PubChem CID118491889
Molecular FormulaC23H33N5O4S
Molecular Weight475.62 g/mol
Exact Mass475.23
IUPAC Name4-[5-[5-[4-[(E)-N-ethoxy-C-ethylcarbonimidoyl]phenoxy]pentyl]-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]pyridin-2-amine
SMILESCCO/N=C(\CC)c1ccc(OCCCCCN2CCN(c3ccnc(N)c3)S2(=O)=O)cc1
InChIInChI=1S/C23H33N5O4S/c1-3-22(26-32-4-2)19-8-10-21(11-9-19)31-17-7-5-6-14-27-15-16-28(33(27,29)30)20-12-13-25-23(24)18-20/h8-13,18H,3-7,14-17H2,1-2H3,(H2,24,25)/b26-22+
InChIKeyCTRPXHHYGOXZRW-XTCLZLMSSA-N
XLogP3.43
TPSA110.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.62
LogP ≤ 53.43
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-[4-[(E)-N-ethoxy-C-ethylcarbonimidoyl]phenoxy]pentyl]-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]pyridin-2-amine?
The IUPAC name of 4-[5-[5-[4-[(E)-N-ethoxy-C-ethylcarbonimidoyl]phenoxy]pentyl]-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]pyridin-2-amine (CID 118491889) is 4-[5-[5-[4-[(E)-N-ethoxy-C-ethylcarbonimidoyl]phenoxy]pentyl]-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]pyridin-2-amine.
What is the SMILES notation for 4-[5-[5-[4-[(E)-N-ethoxy-C-ethylcarbonimidoyl]phenoxy]pentyl]-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]pyridin-2-amine?
The canonical SMILES for 4-[5-[5-[4-[(E)-N-ethoxy-C-ethylcarbonimidoyl]phenoxy]pentyl]-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]pyridin-2-amine is CCO/N=C(\CC)c1ccc(OCCCCCN2CCN(c3ccnc(N)c3)S2(=O)=O)cc1.
What is the InChIKey of 4-[5-[5-[4-[(E)-N-ethoxy-C-ethylcarbonimidoyl]phenoxy]pentyl]-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]pyridin-2-amine?
The InChIKey is CTRPXHHYGOXZRW-XTCLZLMSSA-N. The full InChI is InChI=1S/C23H33N5O4S/c1-3-22(26-32-4-2)19-8-10-21(11-9-19)31-17-7-5-6-14-27-15-16-28(33(27,29)30)20-12-13-25-23(24)18-20/h8-13,18H,3-7,14-17H2,1-2H3,(H2,24,25)/b26-22+.
What are the key properties of 4-[5-[5-[4-[(E)-N-ethoxy-C-ethylcarbonimidoyl]phenoxy]pentyl]-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]pyridin-2-amine?
4-[5-[5-[4-[(E)-N-ethoxy-C-ethylcarbonimidoyl]phenoxy]pentyl]-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]pyridin-2-amine has a molecular weight of 475.62 g/mol, XLogP of 3.43, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[5-[4-[(E)-N-ethoxy-C-ethylcarbonimidoyl]phenoxy]pentyl]-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]pyridin-2-amine is sourced from PubChem (CID 118491889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).