2-[3-[5-[2-[[(3R)-1-(4-chlorophenyl)sulfonylpiperidin-3-yl]amino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]anilino]acetamide;hydrochloride

C28H28Cl2N8O3S2 — CID 68799326

IUPAC2-[3-[5-[2-[[(3R)-1-(4-chlorophenyl)sulfonylpiperidin-3-yl]amino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]anilino]acetamide;hydrochloride
SMILESCl.NC(=O)CNc1cccc(-c2nc3sccn3c2-c2ccnc(N[C@@H]3CCCN(S(=O)(=O)c4ccc(Cl)cc4)C3)n2)c1
InChIInChI=1S/C28H27ClN8O3S2.ClH/c29-19-6-8-22(9-7-19)42(39,40)36-12-2-5-21(17-36)33-27-31-11-10-23(34-27)26-25(35-28-37(26)13-14-41-28)18-3-1-4-20(15-18)32-16-24(30)38;/h1,3-4,6-11,13-15,21,32H,2,5,12,16-17H2,(H2,30,38)(H,31,33,34);1H/t21-;/m1./s1
InChIKeyLVZZAHAOSAFRKM-ZMBIFBSDSA-N
MW659.63 g/mol
LogP4.76
Rot. Bonds9

About 2-[3-[5-[2-[[(3R)-1-(4-chlorophenyl)sulfonylpiperidin-3-yl]amino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]anilino]acetamide;hydrochloride

2-[3-[5-[2-[[(3R)-1-(4-chlorophenyl)sulfonylpiperidin-3-yl]amino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]anilino]acetamide;hydrochloride (PubChem CID 68799326) has the molecular formula C28H28Cl2N8O3S2 and a molecular weight of 659.63 g/mol. Its IUPAC name is 2-[3-[5-[2-[[(3R)-1-(4-chlorophenyl)sulfonylpiperidin-3-yl]amino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]anilino]acetamide;hydrochloride.

Molecular Properties

Compound Name2-[3-[5-[2-[[(3R)-1-(4-chlorophenyl)sulfonylpiperidin-3-yl]amino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]anilino]acetamide;hydrochloride
PubChem CID68799326
Molecular FormulaC28H28Cl2N8O3S2
Molecular Weight659.63 g/mol
Exact Mass658.11
IUPAC Name2-[3-[5-[2-[[(3R)-1-(4-chlorophenyl)sulfonylpiperidin-3-yl]amino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]anilino]acetamide;hydrochloride
SMILESCl.NC(=O)CNc1cccc(-c2nc3sccn3c2-c2ccnc(N[C@@H]3CCCN(S(=O)(=O)c4ccc(Cl)cc4)C3)n2)c1
InChIInChI=1S/C28H27ClN8O3S2.ClH/c29-19-6-8-22(9-7-19)42(39,40)36-12-2-5-21(17-36)33-27-31-11-10-23(34-27)26-25(35-28-37(26)13-14-41-28)18-3-1-4-20(15-18)32-16-24(30)38;/h1,3-4,6-11,13-15,21,32H,2,5,12,16-17H2,(H2,30,38)(H,31,33,34);1H/t21-;/m1./s1
InChIKeyLVZZAHAOSAFRKM-ZMBIFBSDSA-N
XLogP4.76
TPSA147.61 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500659.63
LogP ≤ 54.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 2-[3-[5-[2-[[(3R)-1-(4-chlorophenyl)sulfonylpiperidin-3-yl]amino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]anilino]acetamide;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[3-[5-[2-[[(3R)-1-(4-chlorophenyl)sulfonylpiperidin-3-yl]amino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]anilino]acetamide;hydrochloride?
The IUPAC name of 2-[3-[5-[2-[[(3R)-1-(4-chlorophenyl)sulfonylpiperidin-3-yl]amino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]anilino]acetamide;hydrochloride (CID 68799326) is 2-[3-[5-[2-[[(3R)-1-(4-chlorophenyl)sulfonylpiperidin-3-yl]amino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]anilino]acetamide;hydrochloride.
What is the SMILES notation for 2-[3-[5-[2-[[(3R)-1-(4-chlorophenyl)sulfonylpiperidin-3-yl]amino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]anilino]acetamide;hydrochloride?
The canonical SMILES for 2-[3-[5-[2-[[(3R)-1-(4-chlorophenyl)sulfonylpiperidin-3-yl]amino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]anilino]acetamide;hydrochloride is Cl.NC(=O)CNc1cccc(-c2nc3sccn3c2-c2ccnc(N[C@@H]3CCCN(S(=O)(=O)c4ccc(Cl)cc4)C3)n2)c1.
What is the InChIKey of 2-[3-[5-[2-[[(3R)-1-(4-chlorophenyl)sulfonylpiperidin-3-yl]amino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]anilino]acetamide;hydrochloride?
The InChIKey is LVZZAHAOSAFRKM-ZMBIFBSDSA-N. The full InChI is InChI=1S/C28H27ClN8O3S2.ClH/c29-19-6-8-22(9-7-19)42(39,40)36-12-2-5-21(17-36)33-27-31-11-10-23(34-27)26-25(35-28-37(26)13-14-41-28)18-3-1-4-20(15-18)32-16-24(30)38;/h1,3-4,6-11,13-15,21,32H,2,5,12,16-17H2,(H2,30,38)(H,31,33,34);1H/t21-;/m1./s1.
What are the key properties of 2-[3-[5-[2-[[(3R)-1-(4-chlorophenyl)sulfonylpiperidin-3-yl]amino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]anilino]acetamide;hydrochloride?
2-[3-[5-[2-[[(3R)-1-(4-chlorophenyl)sulfonylpiperidin-3-yl]amino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]anilino]acetamide;hydrochloride has a molecular weight of 659.63 g/mol, XLogP of 4.76, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[5-[2-[[(3R)-1-(4-chlorophenyl)sulfonylpiperidin-3-yl]amino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]anilino]acetamide;hydrochloride is sourced from PubChem (CID 68799326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).