4-[4-chloro-3-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]-3-methyl-N-phenyl-1,3-thiazol-2-imine

C23H26ClN3O2S2 — CID 20527310

IUPAC4-[4-chloro-3-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]-3-methyl-N-phenyl-1,3-thiazol-2-imine
SMILESCC1CC(C)CN(S(=O)(=O)c2cc(-c3cs/c(=N\c4ccccc4)n3C)ccc2Cl)C1
InChIInChI=1S/C23H26ClN3O2S2/c1-16-11-17(2)14-27(13-16)31(28,29)22-12-18(9-10-20(22)24)21-15-30-23(26(21)3)25-19-7-5-4-6-8-19/h4-10,12,15-17H,11,13-14H2,1-3H3/b25-23-
InChIKeyQXQILDMUWBUPTN-BZZOAKBMSA-N
MW476.07 g/mol
LogP5.31
Rot. Bonds4

About 4-[4-chloro-3-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]-3-methyl-N-phenyl-1,3-thiazol-2-imine

4-[4-chloro-3-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]-3-methyl-N-phenyl-1,3-thiazol-2-imine (PubChem CID 20527310) has the molecular formula C23H26ClN3O2S2 and a molecular weight of 476.07 g/mol. Its IUPAC name is 4-[4-chloro-3-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]-3-methyl-N-phenyl-1,3-thiazol-2-imine.

Molecular Properties

Compound Name4-[4-chloro-3-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]-3-methyl-N-phenyl-1,3-thiazol-2-imine
PubChem CID20527310
Molecular FormulaC23H26ClN3O2S2
Molecular Weight476.07 g/mol
Exact Mass475.12
IUPAC Name4-[4-chloro-3-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]-3-methyl-N-phenyl-1,3-thiazol-2-imine
SMILESCC1CC(C)CN(S(=O)(=O)c2cc(-c3cs/c(=N\c4ccccc4)n3C)ccc2Cl)C1
InChIInChI=1S/C23H26ClN3O2S2/c1-16-11-17(2)14-27(13-16)31(28,29)22-12-18(9-10-20(22)24)21-15-30-23(26(21)3)25-19-7-5-4-6-8-19/h4-10,12,15-17H,11,13-14H2,1-3H3/b25-23-
InChIKeyQXQILDMUWBUPTN-BZZOAKBMSA-N
XLogP5.31
TPSA54.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.07
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiaz_ene_A(128)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-chloro-3-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]-3-methyl-N-phenyl-1,3-thiazol-2-imine?
The IUPAC name of 4-[4-chloro-3-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]-3-methyl-N-phenyl-1,3-thiazol-2-imine (CID 20527310) is 4-[4-chloro-3-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]-3-methyl-N-phenyl-1,3-thiazol-2-imine.
What is the SMILES notation for 4-[4-chloro-3-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]-3-methyl-N-phenyl-1,3-thiazol-2-imine?
The canonical SMILES for 4-[4-chloro-3-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]-3-methyl-N-phenyl-1,3-thiazol-2-imine is CC1CC(C)CN(S(=O)(=O)c2cc(-c3cs/c(=N\c4ccccc4)n3C)ccc2Cl)C1.
What is the InChIKey of 4-[4-chloro-3-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]-3-methyl-N-phenyl-1,3-thiazol-2-imine?
The InChIKey is QXQILDMUWBUPTN-BZZOAKBMSA-N. The full InChI is InChI=1S/C23H26ClN3O2S2/c1-16-11-17(2)14-27(13-16)31(28,29)22-12-18(9-10-20(22)24)21-15-30-23(26(21)3)25-19-7-5-4-6-8-19/h4-10,12,15-17H,11,13-14H2,1-3H3/b25-23-.
What are the key properties of 4-[4-chloro-3-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]-3-methyl-N-phenyl-1,3-thiazol-2-imine?
4-[4-chloro-3-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]-3-methyl-N-phenyl-1,3-thiazol-2-imine has a molecular weight of 476.07 g/mol, XLogP of 5.31, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-chloro-3-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]-3-methyl-N-phenyl-1,3-thiazol-2-imine is sourced from PubChem (CID 20527310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).