4-[3-[(3R)-3-methylpiperidin-1-yl]sulfonylphenyl]-N-phenyl-3-propyl-1,3-thiazol-2-imine

C24H29N3O2S2 — CID 40971293

IUPAC4-[3-[(3R)-3-methylpiperidin-1-yl]sulfonylphenyl]-N-phenyl-3-propyl-1,3-thiazol-2-imine
SMILESCCCn1c(-c2cccc(S(=O)(=O)N3CCC[C@@H](C)C3)c2)cs/c1=N\c1ccccc1
InChIInChI=1S/C24H29N3O2S2/c1-3-14-27-23(18-30-24(27)25-21-11-5-4-6-12-21)20-10-7-13-22(16-20)31(28,29)26-15-8-9-19(2)17-26/h4-7,10-13,16,18-19H,3,8-9,14-15,17H2,1-2H3/b25-24-/t19-/m1/s1
InChIKeyJIEGXKFPMREPLK-KRXRYSOXSA-N
MW455.65 g/mol
LogP5.28
Rot. Bonds6

About 4-[3-[(3R)-3-methylpiperidin-1-yl]sulfonylphenyl]-N-phenyl-3-propyl-1,3-thiazol-2-imine

4-[3-[(3R)-3-methylpiperidin-1-yl]sulfonylphenyl]-N-phenyl-3-propyl-1,3-thiazol-2-imine (PubChem CID 40971293) has the molecular formula C24H29N3O2S2 and a molecular weight of 455.65 g/mol. Its IUPAC name is 4-[3-[(3R)-3-methylpiperidin-1-yl]sulfonylphenyl]-N-phenyl-3-propyl-1,3-thiazol-2-imine.

Molecular Properties

Compound Name4-[3-[(3R)-3-methylpiperidin-1-yl]sulfonylphenyl]-N-phenyl-3-propyl-1,3-thiazol-2-imine
PubChem CID40971293
Molecular FormulaC24H29N3O2S2
Molecular Weight455.65 g/mol
Exact Mass455.17
IUPAC Name4-[3-[(3R)-3-methylpiperidin-1-yl]sulfonylphenyl]-N-phenyl-3-propyl-1,3-thiazol-2-imine
SMILESCCCn1c(-c2cccc(S(=O)(=O)N3CCC[C@@H](C)C3)c2)cs/c1=N\c1ccccc1
InChIInChI=1S/C24H29N3O2S2/c1-3-14-27-23(18-30-24(27)25-21-11-5-4-6-12-21)20-10-7-13-22(16-20)31(28,29)26-15-8-9-19(2)17-26/h4-7,10-13,16,18-19H,3,8-9,14-15,17H2,1-2H3/b25-24-/t19-/m1/s1
InChIKeyJIEGXKFPMREPLK-KRXRYSOXSA-N
XLogP5.28
TPSA54.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.65
LogP ≤ 55.28
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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Related Compounds

3-(2-methoxyethyl)-4-[3-(3-methylpiperidin-1-yl)sulfonylphenyl]-N-phenyl-1,3-thiazol-2-imine
CID 3415659
4-[3-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylphenyl]-N-phenyl-3-propyl-1,3-thiazol-2-imine
CID 2023484
4-[3-(azepan-1-ylsulfonyl)phenyl]-3-pentyl-N-phenyl-1,3-thiazol-2-imine
CID 4701319
3-ethyl-N-phenyl-4-(3-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazol-2-imine
CID 4701361
4-[3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]-3-(2-methoxyethyl)-N-phenyl-1,3-thiazol-2-imine
CID 41003331
4-[3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]-3-(2-morpholin-4-ylethyl)-N-phenyl-1,3-thiazol-2-imine
CID 98185144
4-[3-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylphenyl]-3-pentyl-N-phenyl-1,3-thiazol-2-imine
CID 40999736
N-phenyl-3-(2-phenylethyl)-4-(3-piperidin-1-ylsulfonylphenyl)-1,3-thiazol-2-imine
CID 4701336
3-(2-morpholin-4-ylethyl)-N-phenyl-4-(3-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazol-2-imine
CID 2015043
4-[3-(2,6-dimethylmorpholin-4-yl)sulfonylphenyl]-3-(2-morpholin-4-ylethyl)-N-phenyl-1,3-thiazol-2-imine
CID 4233270
N,N-diethyl-3-(2-phenylimino-3-propyl-1,3-thiazol-4-yl)benzenesulfonamide
CID 4701302
4-[3-(4-methylpiperidin-1-yl)sulfonylphenyl]-N,3-diphenyl-1,3-thiazol-2-imine
CID 4701350

Frequently Asked Questions

What is the IUPAC name of 4-[3-[(3R)-3-methylpiperidin-1-yl]sulfonylphenyl]-N-phenyl-3-propyl-1,3-thiazol-2-imine?
The IUPAC name of 4-[3-[(3R)-3-methylpiperidin-1-yl]sulfonylphenyl]-N-phenyl-3-propyl-1,3-thiazol-2-imine (CID 40971293) is 4-[3-[(3R)-3-methylpiperidin-1-yl]sulfonylphenyl]-N-phenyl-3-propyl-1,3-thiazol-2-imine.
What is the SMILES notation for 4-[3-[(3R)-3-methylpiperidin-1-yl]sulfonylphenyl]-N-phenyl-3-propyl-1,3-thiazol-2-imine?
The canonical SMILES for 4-[3-[(3R)-3-methylpiperidin-1-yl]sulfonylphenyl]-N-phenyl-3-propyl-1,3-thiazol-2-imine is CCCn1c(-c2cccc(S(=O)(=O)N3CCC[C@@H](C)C3)c2)cs/c1=N\c1ccccc1.
What is the InChIKey of 4-[3-[(3R)-3-methylpiperidin-1-yl]sulfonylphenyl]-N-phenyl-3-propyl-1,3-thiazol-2-imine?
The InChIKey is JIEGXKFPMREPLK-KRXRYSOXSA-N. The full InChI is InChI=1S/C24H29N3O2S2/c1-3-14-27-23(18-30-24(27)25-21-11-5-4-6-12-21)20-10-7-13-22(16-20)31(28,29)26-15-8-9-19(2)17-26/h4-7,10-13,16,18-19H,3,8-9,14-15,17H2,1-2H3/b25-24-/t19-/m1/s1.
What are the key properties of 4-[3-[(3R)-3-methylpiperidin-1-yl]sulfonylphenyl]-N-phenyl-3-propyl-1,3-thiazol-2-imine?
4-[3-[(3R)-3-methylpiperidin-1-yl]sulfonylphenyl]-N-phenyl-3-propyl-1,3-thiazol-2-imine has a molecular weight of 455.65 g/mol, XLogP of 5.28, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(3R)-3-methylpiperidin-1-yl]sulfonylphenyl]-N-phenyl-3-propyl-1,3-thiazol-2-imine is sourced from PubChem (CID 40971293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).