3-[5-[2-[2-(5-ethyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)ethylamino]pyrimidin-4-yl]imidazo[2,1-b][1,3]oxazol-6-yl]phenol

C21H23N7O4S — CID 138607202

IUPAC3-[5-[2-[2-(5-ethyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)ethylamino]pyrimidin-4-yl]imidazo[2,1-b][1,3]oxazol-6-yl]phenol
SMILESCCN1CCN(CCNc2nccc(-c3c(-c4cccc(O)c4)nc4occn34)n2)S1(=O)=O
InChIInChI=1S/C21H23N7O4S/c1-2-26-10-11-27(33(26,30)31)9-8-23-20-22-7-6-17(24-20)19-18(15-4-3-5-16(29)14-15)25-21-28(19)12-13-32-21/h3-7,12-14,29H,2,8-11H2,1H3,(H,22,23,24)
InChIKeyNRUJDQAGOKDQBH-UHFFFAOYSA-N
MW469.53 g/mol
LogP2.05
Rot. Bonds7

About 3-[5-[2-[2-(5-ethyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)ethylamino]pyrimidin-4-yl]imidazo[2,1-b][1,3]oxazol-6-yl]phenol

3-[5-[2-[2-(5-ethyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)ethylamino]pyrimidin-4-yl]imidazo[2,1-b][1,3]oxazol-6-yl]phenol (PubChem CID 138607202) has the molecular formula C21H23N7O4S and a molecular weight of 469.53 g/mol. Its IUPAC name is 3-[5-[2-[2-(5-ethyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)ethylamino]pyrimidin-4-yl]imidazo[2,1-b][1,3]oxazol-6-yl]phenol.

Molecular Properties

Compound Name3-[5-[2-[2-(5-ethyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)ethylamino]pyrimidin-4-yl]imidazo[2,1-b][1,3]oxazol-6-yl]phenol
PubChem CID138607202
Molecular FormulaC21H23N7O4S
Molecular Weight469.53 g/mol
Exact Mass469.15
IUPAC Name3-[5-[2-[2-(5-ethyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)ethylamino]pyrimidin-4-yl]imidazo[2,1-b][1,3]oxazol-6-yl]phenol
SMILESCCN1CCN(CCNc2nccc(-c3c(-c4cccc(O)c4)nc4occn34)n2)S1(=O)=O
InChIInChI=1S/C21H23N7O4S/c1-2-26-10-11-27(33(26,30)31)9-8-23-20-22-7-6-17(24-20)19-18(15-4-3-5-16(29)14-15)25-21-28(19)12-13-32-21/h3-7,12-14,29H,2,8-11H2,1H3,(H,22,23,24)
InChIKeyNRUJDQAGOKDQBH-UHFFFAOYSA-N
XLogP2.05
TPSA129.10 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.53
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 3-[5-[2-[2-(5-ethyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)ethylamino]pyrimidin-4-yl]imidazo[2,1-b][1,3]oxazol-6-yl]phenol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[2-[2-(5-ethyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)ethylamino]pyrimidin-4-yl]imidazo[2,1-b][1,3]oxazol-6-yl]phenol?
The IUPAC name of 3-[5-[2-[2-(5-ethyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)ethylamino]pyrimidin-4-yl]imidazo[2,1-b][1,3]oxazol-6-yl]phenol (CID 138607202) is 3-[5-[2-[2-(5-ethyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)ethylamino]pyrimidin-4-yl]imidazo[2,1-b][1,3]oxazol-6-yl]phenol.
What is the SMILES notation for 3-[5-[2-[2-(5-ethyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)ethylamino]pyrimidin-4-yl]imidazo[2,1-b][1,3]oxazol-6-yl]phenol?
The canonical SMILES for 3-[5-[2-[2-(5-ethyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)ethylamino]pyrimidin-4-yl]imidazo[2,1-b][1,3]oxazol-6-yl]phenol is CCN1CCN(CCNc2nccc(-c3c(-c4cccc(O)c4)nc4occn34)n2)S1(=O)=O.
What is the InChIKey of 3-[5-[2-[2-(5-ethyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)ethylamino]pyrimidin-4-yl]imidazo[2,1-b][1,3]oxazol-6-yl]phenol?
The InChIKey is NRUJDQAGOKDQBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N7O4S/c1-2-26-10-11-27(33(26,30)31)9-8-23-20-22-7-6-17(24-20)19-18(15-4-3-5-16(29)14-15)25-21-28(19)12-13-32-21/h3-7,12-14,29H,2,8-11H2,1H3,(H,22,23,24).
What are the key properties of 3-[5-[2-[2-(5-ethyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)ethylamino]pyrimidin-4-yl]imidazo[2,1-b][1,3]oxazol-6-yl]phenol?
3-[5-[2-[2-(5-ethyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)ethylamino]pyrimidin-4-yl]imidazo[2,1-b][1,3]oxazol-6-yl]phenol has a molecular weight of 469.53 g/mol, XLogP of 2.05, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[2-[2-(5-ethyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)ethylamino]pyrimidin-4-yl]imidazo[2,1-b][1,3]oxazol-6-yl]phenol is sourced from PubChem (CID 138607202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).