N-[2-(5-ethyl-1,2,5-thiadiazolidin-2-yl)ethyl]-4-[6-(4-fluoro-3-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-amine

C22H24FN7OS2 — CID 156569691

IUPACN-[2-(5-ethyl-1,2,5-thiadiazolidin-2-yl)ethyl]-4-[6-(4-fluoro-3-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-amine
SMILESCCN1CCN(CCNc2nccc(-c3c(-c4ccc(F)c(OC)c4)nc4sccn34)n2)S1
InChIInChI=1S/C22H24FN7OS2/c1-3-28-10-11-29(33-28)9-8-25-21-24-7-6-17(26-21)20-19(27-22-30(20)12-13-32-22)15-4-5-16(23)18(14-15)31-2/h4-7,12-14H,3,8-11H2,1-2H3,(H,24,25,26)
InChIKeyQNOWOFWYDMUCEX-UHFFFAOYSA-N
MW485.61 g/mol
LogP4.28
Rot. Bonds8

About N-[2-(5-ethyl-1,2,5-thiadiazolidin-2-yl)ethyl]-4-[6-(4-fluoro-3-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-amine

N-[2-(5-ethyl-1,2,5-thiadiazolidin-2-yl)ethyl]-4-[6-(4-fluoro-3-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-amine (PubChem CID 156569691) has the molecular formula C22H24FN7OS2 and a molecular weight of 485.61 g/mol. Its IUPAC name is N-[2-(5-ethyl-1,2,5-thiadiazolidin-2-yl)ethyl]-4-[6-(4-fluoro-3-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-amine.

Molecular Properties

Compound NameN-[2-(5-ethyl-1,2,5-thiadiazolidin-2-yl)ethyl]-4-[6-(4-fluoro-3-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-amine
PubChem CID156569691
Molecular FormulaC22H24FN7OS2
Molecular Weight485.61 g/mol
Exact Mass485.15
IUPAC NameN-[2-(5-ethyl-1,2,5-thiadiazolidin-2-yl)ethyl]-4-[6-(4-fluoro-3-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-amine
SMILESCCN1CCN(CCNc2nccc(-c3c(-c4ccc(F)c(OC)c4)nc4sccn34)n2)S1
InChIInChI=1S/C22H24FN7OS2/c1-3-28-10-11-29(33-28)9-8-25-21-24-7-6-17(26-21)20-19(27-22-30(20)12-13-32-22)15-4-5-16(23)18(14-15)31-2/h4-7,12-14H,3,8-11H2,1-2H3,(H,24,25,26)
InChIKeyQNOWOFWYDMUCEX-UHFFFAOYSA-N
XLogP4.28
TPSA70.82 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.61
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-(5-ethyl-1,2,5-thiadiazolidin-2-yl)ethyl]-4-[6-(4-fluoro-3-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-amine?
The IUPAC name of N-[2-(5-ethyl-1,2,5-thiadiazolidin-2-yl)ethyl]-4-[6-(4-fluoro-3-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-amine (CID 156569691) is N-[2-(5-ethyl-1,2,5-thiadiazolidin-2-yl)ethyl]-4-[6-(4-fluoro-3-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-amine.
What is the SMILES notation for N-[2-(5-ethyl-1,2,5-thiadiazolidin-2-yl)ethyl]-4-[6-(4-fluoro-3-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-amine?
The canonical SMILES for N-[2-(5-ethyl-1,2,5-thiadiazolidin-2-yl)ethyl]-4-[6-(4-fluoro-3-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-amine is CCN1CCN(CCNc2nccc(-c3c(-c4ccc(F)c(OC)c4)nc4sccn34)n2)S1.
What is the InChIKey of N-[2-(5-ethyl-1,2,5-thiadiazolidin-2-yl)ethyl]-4-[6-(4-fluoro-3-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-amine?
The InChIKey is QNOWOFWYDMUCEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FN7OS2/c1-3-28-10-11-29(33-28)9-8-25-21-24-7-6-17(26-21)20-19(27-22-30(20)12-13-32-22)15-4-5-16(23)18(14-15)31-2/h4-7,12-14H,3,8-11H2,1-2H3,(H,24,25,26).
What are the key properties of N-[2-(5-ethyl-1,2,5-thiadiazolidin-2-yl)ethyl]-4-[6-(4-fluoro-3-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-amine?
N-[2-(5-ethyl-1,2,5-thiadiazolidin-2-yl)ethyl]-4-[6-(4-fluoro-3-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-amine has a molecular weight of 485.61 g/mol, XLogP of 4.28, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(5-ethyl-1,2,5-thiadiazolidin-2-yl)ethyl]-4-[6-(4-fluoro-3-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-amine is sourced from PubChem (CID 156569691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).