N-[1-(4-chlorophenyl)sulfonylpiperidin-4-yl]-4-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-amine

C26H22ClFN6O2S2 — CID 57433727

IUPACN-[1-(4-chlorophenyl)sulfonylpiperidin-4-yl]-4-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-amine
SMILESO=S(=O)(c1ccc(Cl)cc1)N1CCC(Nc2nccc(-c3c(-c4ccc(F)cc4)nc4sccn34)n2)CC1
InChIInChI=1S/C26H22ClFN6O2S2/c27-18-3-7-21(8-4-18)38(35,36)33-13-10-20(11-14-33)30-25-29-12-9-22(31-25)24-23(17-1-5-19(28)6-2-17)32-26-34(24)15-16-37-26/h1-9,12,15-16,20H,10-11,13-14H2,(H,29,30,31)
InChIKeyWMRNDGANDMWVEM-UHFFFAOYSA-N
MW569.09 g/mol
LogP5.58
Rot. Bonds6

About N-[1-(4-chlorophenyl)sulfonylpiperidin-4-yl]-4-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-amine

N-[1-(4-chlorophenyl)sulfonylpiperidin-4-yl]-4-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-amine (PubChem CID 57433727) has the molecular formula C26H22ClFN6O2S2 and a molecular weight of 569.09 g/mol. Its IUPAC name is N-[1-(4-chlorophenyl)sulfonylpiperidin-4-yl]-4-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-amine.

Molecular Properties

Compound NameN-[1-(4-chlorophenyl)sulfonylpiperidin-4-yl]-4-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-amine
PubChem CID57433727
Molecular FormulaC26H22ClFN6O2S2
Molecular Weight569.09 g/mol
Exact Mass568.09
IUPAC NameN-[1-(4-chlorophenyl)sulfonylpiperidin-4-yl]-4-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-amine
SMILESO=S(=O)(c1ccc(Cl)cc1)N1CCC(Nc2nccc(-c3c(-c4ccc(F)cc4)nc4sccn34)n2)CC1
InChIInChI=1S/C26H22ClFN6O2S2/c27-18-3-7-21(8-4-18)38(35,36)33-13-10-20(11-14-33)30-25-29-12-9-22(31-25)24-23(17-1-5-19(28)6-2-17)32-26-34(24)15-16-37-26/h1-9,12,15-16,20H,10-11,13-14H2,(H,29,30,31)
InChIKeyWMRNDGANDMWVEM-UHFFFAOYSA-N
XLogP5.58
TPSA92.49 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.09
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[1-(4-chlorophenyl)sulfonylpiperidin-4-yl]-4-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-amine?
The IUPAC name of N-[1-(4-chlorophenyl)sulfonylpiperidin-4-yl]-4-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-amine (CID 57433727) is N-[1-(4-chlorophenyl)sulfonylpiperidin-4-yl]-4-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-amine.
What is the SMILES notation for N-[1-(4-chlorophenyl)sulfonylpiperidin-4-yl]-4-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-amine?
The canonical SMILES for N-[1-(4-chlorophenyl)sulfonylpiperidin-4-yl]-4-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-amine is O=S(=O)(c1ccc(Cl)cc1)N1CCC(Nc2nccc(-c3c(-c4ccc(F)cc4)nc4sccn34)n2)CC1.
What is the InChIKey of N-[1-(4-chlorophenyl)sulfonylpiperidin-4-yl]-4-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-amine?
The InChIKey is WMRNDGANDMWVEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22ClFN6O2S2/c27-18-3-7-21(8-4-18)38(35,36)33-13-10-20(11-14-33)30-25-29-12-9-22(31-25)24-23(17-1-5-19(28)6-2-17)32-26-34(24)15-16-37-26/h1-9,12,15-16,20H,10-11,13-14H2,(H,29,30,31).
What are the key properties of N-[1-(4-chlorophenyl)sulfonylpiperidin-4-yl]-4-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-amine?
N-[1-(4-chlorophenyl)sulfonylpiperidin-4-yl]-4-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-amine has a molecular weight of 569.09 g/mol, XLogP of 5.58, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-chlorophenyl)sulfonylpiperidin-4-yl]-4-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-amine is sourced from PubChem (CID 57433727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).