N-[3-[5-(2-chloropyrimidin-4-yl)-2-(1,4-dimethylpiperidin-4-yl)-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide

C23H27ClFN5O2S2 — CID 88945531

IUPACN-[3-[5-(2-chloropyrimidin-4-yl)-2-(1,4-dimethylpiperidin-4-yl)-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)Nc1cccc(-c2nc(C3(C)CCN(C)CC3)sc2-c2ccnc(Cl)n2)c1F
InChIInChI=1S/C23H27ClFN5O2S2/c1-4-14-34(31,32)29-16-7-5-6-15(18(16)25)19-20(17-8-11-26-22(24)27-17)33-21(28-19)23(2)9-12-30(3)13-10-23/h5-8,11,29H,4,9-10,12-14H2,1-3H3
InChIKeyNDJLODHYWMXOKR-UHFFFAOYSA-N
MW524.09 g/mol
LogP5.19
Rot. Bonds7

About N-[3-[5-(2-chloropyrimidin-4-yl)-2-(1,4-dimethylpiperidin-4-yl)-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide

N-[3-[5-(2-chloropyrimidin-4-yl)-2-(1,4-dimethylpiperidin-4-yl)-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide (PubChem CID 88945531) has the molecular formula C23H27ClFN5O2S2 and a molecular weight of 524.09 g/mol. Its IUPAC name is N-[3-[5-(2-chloropyrimidin-4-yl)-2-(1,4-dimethylpiperidin-4-yl)-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide.

Molecular Properties

Compound NameN-[3-[5-(2-chloropyrimidin-4-yl)-2-(1,4-dimethylpiperidin-4-yl)-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide
PubChem CID88945531
Molecular FormulaC23H27ClFN5O2S2
Molecular Weight524.09 g/mol
Exact Mass523.13
IUPAC NameN-[3-[5-(2-chloropyrimidin-4-yl)-2-(1,4-dimethylpiperidin-4-yl)-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)Nc1cccc(-c2nc(C3(C)CCN(C)CC3)sc2-c2ccnc(Cl)n2)c1F
InChIInChI=1S/C23H27ClFN5O2S2/c1-4-14-34(31,32)29-16-7-5-6-15(18(16)25)19-20(17-8-11-26-22(24)27-17)33-21(28-19)23(2)9-12-30(3)13-10-23/h5-8,11,29H,4,9-10,12-14H2,1-3H3
InChIKeyNDJLODHYWMXOKR-UHFFFAOYSA-N
XLogP5.19
TPSA88.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.09
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[3-[2-bromo-5-(2-chloropyrimidin-4-yl)-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide
CID 172570310
N-[2-chloro-3-[5-(2-chloropyrimidin-4-yl)-2-(1-methylpiperidin-4-yl)-1,3-thiazol-4-yl]phenyl]propane-1-sulfonamide
CID 88945477
tert-butyl 4-[2-[5-(2-chloropyrimidin-4-yl)-4-[2-fluoro-3-(propylsulfonylamino)phenyl]-1,3-thiazol-2-yl]ethyl]piperidine-1-carboxylate
CID 172570267
N-[3-[2-bromo-5-(2-methylsulfanylpyrimidin-4-yl)-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide
CID 67996796
2,6-difluoro-N-[2-fluoro-3-[2-(1-methylcyclohexyl)-5-(2-methylpyrimidin-4-yl)-1,3-thiazol-4-yl]phenyl]benzenesulfonamide
CID 58345861
N-[3-[5-(2-aminopyrimidin-4-yl)-2-tert-butyl-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide
CID 70652006
N-[2-chloro-3-[5-(2-chloropyrimidin-4-yl)-2-pyridin-4-yl-1,3-thiazol-4-yl]phenyl]propane-1-sulfonamide
CID 88945501
2-methylpropyl 4-[5-(2-aminopyrimidin-4-yl)-4-[3-[(2,6-difluorophenyl)sulfonylamino]-2-fluorophenyl]-1,3-thiazol-2-yl]-4-methylpiperidine-1-carboxylate
CID 66915125
2-methylpropyl 4-[4-[3-[(2,6-difluorophenyl)sulfonylamino]-2-fluorophenyl]-5-(2-methylpyrimidin-4-yl)-1,3-thiazol-2-yl]-4-methylpiperidine-1-carboxylate
CID 66915069
N-[2-fluoro-3-[5-[2-[(2-hydroxy-2-methylpropyl)amino]pyrimidin-4-yl]-2-(oxan-4-yl)-1,3-thiazol-4-yl]phenyl]propane-1-sulfonamide
CID 67193324
N-[3-[2-amino-5-(2-chloropyrimidin-4-yl)-1,3-thiazol-4-yl]-2-fluorophenyl]acetamide
CID 169078522
N-[3-[2-tert-butyl-5-[2-[[(3R)-pyrrolidin-3-yl]methylamino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide
CID 172570452

Frequently Asked Questions

What is the IUPAC name of N-[3-[5-(2-chloropyrimidin-4-yl)-2-(1,4-dimethylpiperidin-4-yl)-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide?
The IUPAC name of N-[3-[5-(2-chloropyrimidin-4-yl)-2-(1,4-dimethylpiperidin-4-yl)-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide (CID 88945531) is N-[3-[5-(2-chloropyrimidin-4-yl)-2-(1,4-dimethylpiperidin-4-yl)-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide.
What is the SMILES notation for N-[3-[5-(2-chloropyrimidin-4-yl)-2-(1,4-dimethylpiperidin-4-yl)-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide?
The canonical SMILES for N-[3-[5-(2-chloropyrimidin-4-yl)-2-(1,4-dimethylpiperidin-4-yl)-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide is CCCS(=O)(=O)Nc1cccc(-c2nc(C3(C)CCN(C)CC3)sc2-c2ccnc(Cl)n2)c1F.
What is the InChIKey of N-[3-[5-(2-chloropyrimidin-4-yl)-2-(1,4-dimethylpiperidin-4-yl)-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide?
The InChIKey is NDJLODHYWMXOKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27ClFN5O2S2/c1-4-14-34(31,32)29-16-7-5-6-15(18(16)25)19-20(17-8-11-26-22(24)27-17)33-21(28-19)23(2)9-12-30(3)13-10-23/h5-8,11,29H,4,9-10,12-14H2,1-3H3.
What are the key properties of N-[3-[5-(2-chloropyrimidin-4-yl)-2-(1,4-dimethylpiperidin-4-yl)-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide?
N-[3-[5-(2-chloropyrimidin-4-yl)-2-(1,4-dimethylpiperidin-4-yl)-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide has a molecular weight of 524.09 g/mol, XLogP of 5.19, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[5-(2-chloropyrimidin-4-yl)-2-(1,4-dimethylpiperidin-4-yl)-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide is sourced from PubChem (CID 88945531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).