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]acetamide

C28H26ClN7O3S2 — CID 57463069

IUPACN-[3-[5-[2-[[(3R)-1-(4-chlorophenyl)sulfonylpiperidin-3-yl]amino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]acetamide
SMILESCC(=O)Nc1cccc(-c2nc3sccn3c2-c2ccnc(N[C@@H]3CCCN(S(=O)(=O)c4ccc(Cl)cc4)C3)n2)c1
InChIInChI=1S/C28H26ClN7O3S2/c1-18(37)31-21-5-2-4-19(16-21)25-26(36-14-15-40-28(36)34-25)24-11-12-30-27(33-24)32-22-6-3-13-35(17-22)41(38,39)23-9-7-20(29)8-10-23/h2,4-5,7-12,14-16,22H,3,6,13,17H2,1H3,(H,31,37)(H,30,32,33)/t22-/m1/s1
InChIKeyGSROQDMUGUOGRG-JOCHJYFZSA-N
MW608.15 g/mol
LogP5.40
Rot. Bonds7

About 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]acetamide

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]acetamide (PubChem CID 57463069) has the molecular formula C28H26ClN7O3S2 and a molecular weight of 608.15 g/mol. Its IUPAC name is 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]acetamide.

Molecular Properties

Compound NameN-[3-[5-[2-[[(3R)-1-(4-chlorophenyl)sulfonylpiperidin-3-yl]amino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]acetamide
PubChem CID57463069
Molecular FormulaC28H26ClN7O3S2
Molecular Weight608.15 g/mol
Exact Mass607.12
IUPAC NameN-[3-[5-[2-[[(3R)-1-(4-chlorophenyl)sulfonylpiperidin-3-yl]amino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]acetamide
SMILESCC(=O)Nc1cccc(-c2nc3sccn3c2-c2ccnc(N[C@@H]3CCCN(S(=O)(=O)c4ccc(Cl)cc4)C3)n2)c1
InChIInChI=1S/C28H26ClN7O3S2/c1-18(37)31-21-5-2-4-19(16-21)25-26(36-14-15-40-28(36)34-25)24-11-12-30-27(33-24)32-22-6-3-13-35(17-22)41(38,39)23-9-7-20(29)8-10-23/h2,4-5,7-12,14-16,22H,3,6,13,17H2,1H3,(H,31,37)(H,30,32,33)/t22-/m1/s1
InChIKeyGSROQDMUGUOGRG-JOCHJYFZSA-N
XLogP5.40
TPSA121.59 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.15
LogP ≤ 55.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 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]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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]acetamide?
The IUPAC name of 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]acetamide (CID 57463069) is 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]acetamide.
What is the SMILES notation for 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]acetamide?
The canonical SMILES for 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]acetamide is CC(=O)Nc1cccc(-c2nc3sccn3c2-c2ccnc(N[C@@H]3CCCN(S(=O)(=O)c4ccc(Cl)cc4)C3)n2)c1.
What is the InChIKey of 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]acetamide?
The InChIKey is GSROQDMUGUOGRG-JOCHJYFZSA-N. The full InChI is InChI=1S/C28H26ClN7O3S2/c1-18(37)31-21-5-2-4-19(16-21)25-26(36-14-15-40-28(36)34-25)24-11-12-30-27(33-24)32-22-6-3-13-35(17-22)41(38,39)23-9-7-20(29)8-10-23/h2,4-5,7-12,14-16,22H,3,6,13,17H2,1H3,(H,31,37)(H,30,32,33)/t22-/m1/s1.
What are the key properties of 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]acetamide?
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]acetamide has a molecular weight of 608.15 g/mol, XLogP of 5.40, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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]acetamide is sourced from PubChem (CID 57463069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).