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

C25H31N3O3S2 — CID 41003331

IUPAC4-[3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]-3-(2-methoxyethyl)-N-phenyl-1,3-thiazol-2-imine
SMILESCOCCn1c(-c2cccc(S(=O)(=O)N3C[C@H](C)C[C@@H](C)C3)c2)cs/c1=N\c1ccccc1
InChIInChI=1S/C25H31N3O3S2/c1-19-14-20(2)17-27(16-19)33(29,30)23-11-7-8-21(15-23)24-18-32-25(28(24)12-13-31-3)26-22-9-5-4-6-10-22/h4-11,15,18-20H,12-14,16-17H2,1-3H3/b26-25-/t19-,20-/m1/s1
InChIKeyPICHAMXMIPMZMB-WOBINFATSA-N
MW485.68 g/mol
LogP4.76
Rot. Bonds7

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

4-[3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]-3-(2-methoxyethyl)-N-phenyl-1,3-thiazol-2-imine (PubChem CID 41003331) has the molecular formula C25H31N3O3S2 and a molecular weight of 485.68 g/mol. Its IUPAC name is 4-[3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]-3-(2-methoxyethyl)-N-phenyl-1,3-thiazol-2-imine.

Molecular Properties

Compound Name4-[3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]-3-(2-methoxyethyl)-N-phenyl-1,3-thiazol-2-imine
PubChem CID41003331
Molecular FormulaC25H31N3O3S2
Molecular Weight485.68 g/mol
Exact Mass485.18
IUPAC Name4-[3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]-3-(2-methoxyethyl)-N-phenyl-1,3-thiazol-2-imine
SMILESCOCCn1c(-c2cccc(S(=O)(=O)N3C[C@H](C)C[C@@H](C)C3)c2)cs/c1=N\c1ccccc1
InChIInChI=1S/C25H31N3O3S2/c1-19-14-20(2)17-27(16-19)33(29,30)23-11-7-8-21(15-23)24-18-32-25(28(24)12-13-31-3)26-22-9-5-4-6-10-22/h4-11,15,18-20H,12-14,16-17H2,1-3H3/b26-25-/t19-,20-/m1/s1
InChIKeyPICHAMXMIPMZMB-WOBINFATSA-N
XLogP4.76
TPSA63.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.68
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]-3-(2-morpholin-4-ylethyl)-N-phenyl-1,3-thiazol-2-imine
CID 98185144
4-[3-[(3R)-3-methylpiperidin-1-yl]sulfonylphenyl]-N-phenyl-3-propyl-1,3-thiazol-2-imine
CID 40971293
4-[3-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylphenyl]-N-phenyl-3-propyl-1,3-thiazol-2-imine
CID 2023484
4-[3-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylphenyl]-3-pentyl-N-phenyl-1,3-thiazol-2-imine
CID 40999736
4-[3-(2,6-dimethylmorpholin-4-yl)sulfonylphenyl]-3-(2-morpholin-4-ylethyl)-N-phenyl-1,3-thiazol-2-imine
CID 4233270
3-ethyl-N-phenyl-4-(3-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazol-2-imine
CID 4701361
4-[3-(azepan-1-ylsulfonyl)phenyl]-3-pentyl-N-phenyl-1,3-thiazol-2-imine
CID 4701319
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]-N-phenyl-3-(pyridin-3-ylmethyl)-1,3-thiazol-2-imine
CID 3915117
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,5R)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]-3-(2-methoxyethyl)-N-phenyl-1,3-thiazol-2-imine?
The IUPAC name of 4-[3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]-3-(2-methoxyethyl)-N-phenyl-1,3-thiazol-2-imine (CID 41003331) is 4-[3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]-3-(2-methoxyethyl)-N-phenyl-1,3-thiazol-2-imine.
What is the SMILES notation for 4-[3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]-3-(2-methoxyethyl)-N-phenyl-1,3-thiazol-2-imine?
The canonical SMILES for 4-[3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]-3-(2-methoxyethyl)-N-phenyl-1,3-thiazol-2-imine is COCCn1c(-c2cccc(S(=O)(=O)N3C[C@H](C)C[C@@H](C)C3)c2)cs/c1=N\c1ccccc1.
What is the InChIKey of 4-[3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]-3-(2-methoxyethyl)-N-phenyl-1,3-thiazol-2-imine?
The InChIKey is PICHAMXMIPMZMB-WOBINFATSA-N. The full InChI is InChI=1S/C25H31N3O3S2/c1-19-14-20(2)17-27(16-19)33(29,30)23-11-7-8-21(15-23)24-18-32-25(28(24)12-13-31-3)26-22-9-5-4-6-10-22/h4-11,15,18-20H,12-14,16-17H2,1-3H3/b26-25-/t19-,20-/m1/s1.
What are the key properties of 4-[3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]-3-(2-methoxyethyl)-N-phenyl-1,3-thiazol-2-imine?
4-[3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]-3-(2-methoxyethyl)-N-phenyl-1,3-thiazol-2-imine has a molecular weight of 485.68 g/mol, XLogP of 4.76, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]-3-(2-methoxyethyl)-N-phenyl-1,3-thiazol-2-imine is sourced from PubChem (CID 41003331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).