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

C28H27ClN8O3S2 — CID 68799327

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
SMILESNC(=O)CNc1cccc(-c2nc3sccn3c2-c2ccnc(N[C@@H]3CCCN(S(=O)(=O)c4ccc(Cl)cc4)C3)n2)c1
InChIInChI=1S/C28H27ClN8O3S2/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)/t21-/m1/s1
InChIKeyDNFLAKCGGMISFY-OAQYLSRUSA-N
MW623.16 g/mol
LogP4.34
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

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 (PubChem CID 68799327) has the molecular formula C28H27ClN8O3S2 and a molecular weight of 623.16 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.

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
PubChem CID68799327
Molecular FormulaC28H27ClN8O3S2
Molecular Weight623.16 g/mol
Exact Mass622.13
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
SMILESNC(=O)CNc1cccc(-c2nc3sccn3c2-c2ccnc(N[C@@H]3CCCN(S(=O)(=O)c4ccc(Cl)cc4)C3)n2)c1
InChIInChI=1S/C28H27ClN8O3S2/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)/t21-/m1/s1
InChIKeyDNFLAKCGGMISFY-OAQYLSRUSA-N
XLogP4.34
TPSA147.61 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500623.16
LogP ≤ 54.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Related Compounds

2-chloro-N-(3-(5-(2-(phenylamino)pyrimidin-4-yl)imidazo[2,1-b]thiazol-6-yl)phenyl)benzamide
CID 46886310
4-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]-N-[1-(4-fluorophenyl)sulfonylpiperidin-3-yl]pyrimidin-2-amine
CID 57433668
4-methyl-N-[3-[[4-(6-phenylimidazo[2,1-b][1,3]thiazol-5-yl)pyrimidin-2-yl]amino]propyl]benzenesulfonamide
CID 138607155
4-methyl-N-[2-[[4-(6-phenylimidazo[2,1-b][1,3]thiazol-5-yl)pyrimidin-2-yl]amino]ethyl]benzenesulfonamide
CID 138607156
4-fluoro-N-[2-[[4-(6-phenylimidazo[2,1-b][1,3]thiazol-5-yl)pyrimidin-2-yl]amino]ethyl]benzenesulfonamide
CID 138607166
4-fluoro-N-[3-[[4-(6-phenylimidazo[2,1-b][1,3]thiazol-5-yl)pyrimidin-2-yl]amino]propyl]benzenesulfonamide
CID 138607217
N-[3-[5-[2-[[6-(4-acetylpiperazin-1-yl)-3-pyridinyl]amino]pyrimidin-4-yl]-2-propan-2-yl-1,3-thiazol-4-yl]phenyl]-3-chlorobenzenesulfonamide
CID 56683489
4-chloro-N-[3-[[4-[6-(3-fluorophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]propyl]benzenesulfonamide
CID 155927054
N-[3-[[4-[6-(3-fluorophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]propyl]-4-methylbenzenesulfonamide
CID 155927924
N-[2-[[4-[6-(3-aminophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]ethyl]-4-(trifluoromethyl)benzenesulfonamide
CID 162647742
N-[2-[[4-[6-(3-aminophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]ethyl]-4-chlorobenzenesulfonamide
CID 162647819
N-[4-[[4-[6-(3-aminophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]butyl]naphthalene-1-sulfonamide
CID 162653194

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?
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 (CID 68799327) 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.
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?
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 is 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?
The InChIKey is DNFLAKCGGMISFY-OAQYLSRUSA-N. The full InChI is InChI=1S/C28H27ClN8O3S2/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)/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?
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 has a molecular weight of 623.16 g/mol, XLogP of 4.34, 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 is sourced from PubChem (CID 68799327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).