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

C28H28N6O4S2 — CID 57463166

IUPAC4-[6-(3-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]-N-[(3R)-1-(3-methoxyphenyl)sulfonylpiperidin-3-yl]pyrimidin-2-amine
SMILESCOc1cccc(-c2nc3sccn3c2-c2ccnc(N[C@@H]3CCCN(S(=O)(=O)c4cccc(OC)c4)C3)n2)c1
InChIInChI=1S/C28H28N6O4S2/c1-37-21-8-3-6-19(16-21)25-26(34-14-15-39-28(34)32-25)24-11-12-29-27(31-24)30-20-7-5-13-33(18-20)40(35,36)23-10-4-9-22(17-23)38-2/h3-4,6,8-12,14-17,20H,5,7,13,18H2,1-2H3,(H,29,30,31)/t20-/m1/s1
InChIKeyLUFASXUAGLABSJ-HXUWFJFHSA-N
MW576.70 g/mol
LogP4.80
Rot. Bonds8

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

4-[6-(3-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]-N-[(3R)-1-(3-methoxyphenyl)sulfonylpiperidin-3-yl]pyrimidin-2-amine (PubChem CID 57463166) has the molecular formula C28H28N6O4S2 and a molecular weight of 576.70 g/mol. Its IUPAC name is 4-[6-(3-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]-N-[(3R)-1-(3-methoxyphenyl)sulfonylpiperidin-3-yl]pyrimidin-2-amine.

Molecular Properties

Compound Name4-[6-(3-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]-N-[(3R)-1-(3-methoxyphenyl)sulfonylpiperidin-3-yl]pyrimidin-2-amine
PubChem CID57463166
Molecular FormulaC28H28N6O4S2
Molecular Weight576.70 g/mol
Exact Mass576.16
IUPAC Name4-[6-(3-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]-N-[(3R)-1-(3-methoxyphenyl)sulfonylpiperidin-3-yl]pyrimidin-2-amine
SMILESCOc1cccc(-c2nc3sccn3c2-c2ccnc(N[C@@H]3CCCN(S(=O)(=O)c4cccc(OC)c4)C3)n2)c1
InChIInChI=1S/C28H28N6O4S2/c1-37-21-8-3-6-19(16-21)25-26(34-14-15-39-28(34)32-25)24-11-12-29-27(31-24)30-20-7-5-13-33(18-20)40(35,36)23-10-4-9-22(17-23)38-2/h3-4,6,8-12,14-17,20H,5,7,13,18H2,1-2H3,(H,29,30,31)/t20-/m1/s1
InChIKeyLUFASXUAGLABSJ-HXUWFJFHSA-N
XLogP4.80
TPSA110.95 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.70
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Related Compounds

3-[5-[2-[[(3R)-1-(3-hydroxyphenyl)sulfonylpiperidin-3-yl]amino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenol
CID 24759700
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
N-[3-[5-[2-[[(3R)-1-(4-chlorophenyl)sulfonylpiperidin-3-yl]amino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]methanesulfonamide
CID 57463189
[3-[5-[2-[[(3R)-1-(1-methylpyrazol-3-yl)sulfonylpiperidin-3-yl]amino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenoxy]methyl dihydrogen phosphate
CID 59408971
N-[3-(benzenesulfonyl)propyl]-4-[6-(3-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-amine
CID 158265657
ethyl 4-[5-[2-[[(3R)-1-(4-chlorophenyl)sulfonylpiperidin-3-yl]amino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]benzoate
CID 57463195
N-[(3R)-1-(4-chlorophenyl)sulfonylpiperidin-3-yl]-4-[6-[4-(nitrosomethyl)phenyl]imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-amine
CID 91556409
3-[5-[2-[[(3R)-1-methylpiperidin-3-yl]amino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenol
CID 71159632
4-carboxybenzenesulfinate;4-[6-(3-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]-N-[(3R)-piperidin-3-yl]pyrimidin-2-amine
CID 159952959
4-[6-(3-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]-N-[2-(5-methyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)ethyl]pyrimidin-2-amine
CID 138631859
[3-[5-[2-[[(3R)-1-(4-chlorophenyl)sulfonylpiperidin-3-yl]amino]pyrimidin-4-yl]imidazo[2,1-b][1,3]oxazol-6-yl]phenyl] dihydrogen phosphate
CID 59408983
4-(2-carboxyethyl)benzenesulfinate;4-[6-(3-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]-N-[(3R)-piperidin-3-yl]pyrimidin-2-amine
CID 159772696

Frequently Asked Questions

What is the IUPAC name of 4-[6-(3-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]-N-[(3R)-1-(3-methoxyphenyl)sulfonylpiperidin-3-yl]pyrimidin-2-amine?
The IUPAC name of 4-[6-(3-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]-N-[(3R)-1-(3-methoxyphenyl)sulfonylpiperidin-3-yl]pyrimidin-2-amine (CID 57463166) is 4-[6-(3-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]-N-[(3R)-1-(3-methoxyphenyl)sulfonylpiperidin-3-yl]pyrimidin-2-amine.
What is the SMILES notation for 4-[6-(3-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]-N-[(3R)-1-(3-methoxyphenyl)sulfonylpiperidin-3-yl]pyrimidin-2-amine?
The canonical SMILES for 4-[6-(3-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]-N-[(3R)-1-(3-methoxyphenyl)sulfonylpiperidin-3-yl]pyrimidin-2-amine is COc1cccc(-c2nc3sccn3c2-c2ccnc(N[C@@H]3CCCN(S(=O)(=O)c4cccc(OC)c4)C3)n2)c1.
What is the InChIKey of 4-[6-(3-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]-N-[(3R)-1-(3-methoxyphenyl)sulfonylpiperidin-3-yl]pyrimidin-2-amine?
The InChIKey is LUFASXUAGLABSJ-HXUWFJFHSA-N. The full InChI is InChI=1S/C28H28N6O4S2/c1-37-21-8-3-6-19(16-21)25-26(34-14-15-39-28(34)32-25)24-11-12-29-27(31-24)30-20-7-5-13-33(18-20)40(35,36)23-10-4-9-22(17-23)38-2/h3-4,6,8-12,14-17,20H,5,7,13,18H2,1-2H3,(H,29,30,31)/t20-/m1/s1.
What are the key properties of 4-[6-(3-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]-N-[(3R)-1-(3-methoxyphenyl)sulfonylpiperidin-3-yl]pyrimidin-2-amine?
4-[6-(3-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]-N-[(3R)-1-(3-methoxyphenyl)sulfonylpiperidin-3-yl]pyrimidin-2-amine has a molecular weight of 576.70 g/mol, XLogP of 4.80, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(3-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]-N-[(3R)-1-(3-methoxyphenyl)sulfonylpiperidin-3-yl]pyrimidin-2-amine is sourced from PubChem (CID 57463166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).