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

C26H24ClN7O2S2 — CID 57463152

IUPAC4-[6-(3-aminophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]-N-[(3R)-1-(4-chlorophenyl)sulfonylpiperidin-3-yl]pyrimidin-2-amine
SMILESNc1cccc(-c2nc3sccn3c2-c2ccnc(N[C@@H]3CCCN(S(=O)(=O)c4ccc(Cl)cc4)C3)n2)c1
InChIInChI=1S/C26H24ClN7O2S2/c27-18-6-8-21(9-7-18)38(35,36)33-12-2-5-20(16-33)30-25-29-11-10-22(31-25)24-23(17-3-1-4-19(28)15-17)32-26-34(24)13-14-37-26/h1,3-4,6-11,13-15,20H,2,5,12,16,28H2,(H,29,30,31)/t20-/m1/s1
InChIKeyUSWGSMCVRYAAKC-HXUWFJFHSA-N
MW566.11 g/mol
LogP5.02
Rot. Bonds6

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

4-[6-(3-aminophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]-N-[(3R)-1-(4-chlorophenyl)sulfonylpiperidin-3-yl]pyrimidin-2-amine (PubChem CID 57463152) has the molecular formula C26H24ClN7O2S2 and a molecular weight of 566.11 g/mol. Its IUPAC name is 4-[6-(3-aminophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]-N-[(3R)-1-(4-chlorophenyl)sulfonylpiperidin-3-yl]pyrimidin-2-amine.

Molecular Properties

Compound Name4-[6-(3-aminophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]-N-[(3R)-1-(4-chlorophenyl)sulfonylpiperidin-3-yl]pyrimidin-2-amine
PubChem CID57463152
Molecular FormulaC26H24ClN7O2S2
Molecular Weight566.11 g/mol
Exact Mass565.11
IUPAC Name4-[6-(3-aminophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]-N-[(3R)-1-(4-chlorophenyl)sulfonylpiperidin-3-yl]pyrimidin-2-amine
SMILESNc1cccc(-c2nc3sccn3c2-c2ccnc(N[C@@H]3CCCN(S(=O)(=O)c4ccc(Cl)cc4)C3)n2)c1
InChIInChI=1S/C26H24ClN7O2S2/c27-18-6-8-21(9-7-18)38(35,36)33-12-2-5-20(16-33)30-25-29-11-10-22(31-25)24-23(17-3-1-4-19(28)15-17)32-26-34(24)13-14-37-26/h1,3-4,6-11,13-15,20H,2,5,12,16,28H2,(H,29,30,31)/t20-/m1/s1
InChIKeyUSWGSMCVRYAAKC-HXUWFJFHSA-N
XLogP5.02
TPSA118.51 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.11
LogP ≤ 55.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[6-(3-aminophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]-N-[(3R)-1-(4-chlorophenyl)sulfonylpiperidin-3-yl]pyrimidin-2-amine?
The IUPAC name of 4-[6-(3-aminophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]-N-[(3R)-1-(4-chlorophenyl)sulfonylpiperidin-3-yl]pyrimidin-2-amine (CID 57463152) is 4-[6-(3-aminophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]-N-[(3R)-1-(4-chlorophenyl)sulfonylpiperidin-3-yl]pyrimidin-2-amine.
What is the SMILES notation for 4-[6-(3-aminophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]-N-[(3R)-1-(4-chlorophenyl)sulfonylpiperidin-3-yl]pyrimidin-2-amine?
The canonical SMILES for 4-[6-(3-aminophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]-N-[(3R)-1-(4-chlorophenyl)sulfonylpiperidin-3-yl]pyrimidin-2-amine is Nc1cccc(-c2nc3sccn3c2-c2ccnc(N[C@@H]3CCCN(S(=O)(=O)c4ccc(Cl)cc4)C3)n2)c1.
What is the InChIKey of 4-[6-(3-aminophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]-N-[(3R)-1-(4-chlorophenyl)sulfonylpiperidin-3-yl]pyrimidin-2-amine?
The InChIKey is USWGSMCVRYAAKC-HXUWFJFHSA-N. The full InChI is InChI=1S/C26H24ClN7O2S2/c27-18-6-8-21(9-7-18)38(35,36)33-12-2-5-20(16-33)30-25-29-11-10-22(31-25)24-23(17-3-1-4-19(28)15-17)32-26-34(24)13-14-37-26/h1,3-4,6-11,13-15,20H,2,5,12,16,28H2,(H,29,30,31)/t20-/m1/s1.
What are the key properties of 4-[6-(3-aminophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]-N-[(3R)-1-(4-chlorophenyl)sulfonylpiperidin-3-yl]pyrimidin-2-amine?
4-[6-(3-aminophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]-N-[(3R)-1-(4-chlorophenyl)sulfonylpiperidin-3-yl]pyrimidin-2-amine has a molecular weight of 566.11 g/mol, XLogP of 5.02, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(3-aminophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]-N-[(3R)-1-(4-chlorophenyl)sulfonylpiperidin-3-yl]pyrimidin-2-amine is sourced from PubChem (CID 57463152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).