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

C27H26ClN7O4S3 — CID 57463189

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]methanesulfonamide
SMILESCS(=O)(=O)Nc1cccc(-c2nc3sccn3c2-c2ccnc(N[C@@H]3CCCN(S(=O)(=O)c4ccc(Cl)cc4)C3)n2)c1
InChIInChI=1S/C27H26ClN7O4S3/c1-41(36,37)33-20-5-2-4-18(16-20)24-25(35-14-15-40-27(35)32-24)23-11-12-29-26(31-23)30-21-6-3-13-34(17-21)42(38,39)22-9-7-19(28)8-10-22/h2,4-5,7-12,14-16,21,33H,3,6,13,17H2,1H3,(H,29,30,31)/t21-/m1/s1
InChIKeyVNDVBICURYYZIH-OAQYLSRUSA-N
MW644.20 g/mol
LogP4.81
Rot. Bonds8

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]methanesulfonamide

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 (PubChem CID 57463189) has the molecular formula C27H26ClN7O4S3 and a molecular weight of 644.20 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]methanesulfonamide.

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]methanesulfonamide
PubChem CID57463189
Molecular FormulaC27H26ClN7O4S3
Molecular Weight644.20 g/mol
Exact Mass643.09
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]methanesulfonamide
SMILESCS(=O)(=O)Nc1cccc(-c2nc3sccn3c2-c2ccnc(N[C@@H]3CCCN(S(=O)(=O)c4ccc(Cl)cc4)C3)n2)c1
InChIInChI=1S/C27H26ClN7O4S3/c1-41(36,37)33-20-5-2-4-18(16-20)24-25(35-14-15-40-27(35)32-24)23-11-12-29-26(31-23)30-21-6-3-13-34(17-21)42(38,39)22-9-7-19(28)8-10-22/h2,4-5,7-12,14-16,21,33H,3,6,13,17H2,1H3,(H,29,30,31)/t21-/m1/s1
InChIKeyVNDVBICURYYZIH-OAQYLSRUSA-N
XLogP4.81
TPSA138.66 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500644.20
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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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]methanesulfonamide?
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]methanesulfonamide (CID 57463189) 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]methanesulfonamide.
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]methanesulfonamide?
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]methanesulfonamide is CS(=O)(=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]methanesulfonamide?
The InChIKey is VNDVBICURYYZIH-OAQYLSRUSA-N. The full InChI is InChI=1S/C27H26ClN7O4S3/c1-41(36,37)33-20-5-2-4-18(16-20)24-25(35-14-15-40-27(35)32-24)23-11-12-29-26(31-23)30-21-6-3-13-34(17-21)42(38,39)22-9-7-19(28)8-10-22/h2,4-5,7-12,14-16,21,33H,3,6,13,17H2,1H3,(H,29,30,31)/t21-/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]methanesulfonamide?
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 has a molecular weight of 644.20 g/mol, XLogP of 4.81, 8 rotatable bonds, 2 hydrogen bond donors, and 10 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]methanesulfonamide is sourced from PubChem (CID 57463189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).