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

C27H27N3O2S2 — CID 4701350

IUPAC4-[3-(4-methylpiperidin-1-yl)sulfonylphenyl]-N,3-diphenyl-1,3-thiazol-2-imine
SMILESCC1CCN(S(=O)(=O)c2cccc(-c3cs/c(=N\c4ccccc4)n3-c3ccccc3)c2)CC1
InChIInChI=1S/C27H27N3O2S2/c1-21-15-17-29(18-16-21)34(31,32)25-14-8-9-22(19-25)26-20-33-27(28-23-10-4-2-5-11-23)30(26)24-12-6-3-7-13-24/h2-14,19-21H,15-18H2,1H3/b28-27-
InChIKeyKDTPGLIOHXPWES-DQSJHHFOSA-N
MW489.67 g/mol
LogP5.86
Rot. Bonds5

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

4-[3-(4-methylpiperidin-1-yl)sulfonylphenyl]-N,3-diphenyl-1,3-thiazol-2-imine (PubChem CID 4701350) has the molecular formula C27H27N3O2S2 and a molecular weight of 489.67 g/mol. Its IUPAC name is 4-[3-(4-methylpiperidin-1-yl)sulfonylphenyl]-N,3-diphenyl-1,3-thiazol-2-imine.

Molecular Properties

Compound Name4-[3-(4-methylpiperidin-1-yl)sulfonylphenyl]-N,3-diphenyl-1,3-thiazol-2-imine
PubChem CID4701350
Molecular FormulaC27H27N3O2S2
Molecular Weight489.67 g/mol
Exact Mass489.15
IUPAC Name4-[3-(4-methylpiperidin-1-yl)sulfonylphenyl]-N,3-diphenyl-1,3-thiazol-2-imine
SMILESCC1CCN(S(=O)(=O)c2cccc(-c3cs/c(=N\c4ccccc4)n3-c3ccccc3)c2)CC1
InChIInChI=1S/C27H27N3O2S2/c1-21-15-17-29(18-16-21)34(31,32)25-14-8-9-22(19-25)26-20-33-27(28-23-10-4-2-5-11-23)30(26)24-12-6-3-7-13-24/h2-14,19-21H,15-18H2,1H3/b28-27-
InChIKeyKDTPGLIOHXPWES-DQSJHHFOSA-N
XLogP5.86
TPSA54.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.67
LogP ≤ 55.86
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-cyclohexyl-N-phenyl-4-(3-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazol-2-imine
CID 4701384
3-ethyl-N-phenyl-4-(3-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazol-2-imine
CID 4701361
4-[3-[(3R)-3-methylpiperidin-1-yl]sulfonylphenyl]-N-phenyl-3-propyl-1,3-thiazol-2-imine
CID 40971293
3-(2-methoxyethyl)-4-[3-(3-methylpiperidin-1-yl)sulfonylphenyl]-N-phenyl-1,3-thiazol-2-imine
CID 3415659
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-(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
4-[3-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylphenyl]-N-phenyl-3-propyl-1,3-thiazol-2-imine
CID 2023484
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
3-[(4-methylphenyl)methyl]-4-(3-morpholin-4-ylsulfonylphenyl)-N-phenyl-1,3-thiazol-2-imine
CID 4701371

Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-methylpiperidin-1-yl)sulfonylphenyl]-N,3-diphenyl-1,3-thiazol-2-imine?
The IUPAC name of 4-[3-(4-methylpiperidin-1-yl)sulfonylphenyl]-N,3-diphenyl-1,3-thiazol-2-imine (CID 4701350) is 4-[3-(4-methylpiperidin-1-yl)sulfonylphenyl]-N,3-diphenyl-1,3-thiazol-2-imine.
What is the SMILES notation for 4-[3-(4-methylpiperidin-1-yl)sulfonylphenyl]-N,3-diphenyl-1,3-thiazol-2-imine?
The canonical SMILES for 4-[3-(4-methylpiperidin-1-yl)sulfonylphenyl]-N,3-diphenyl-1,3-thiazol-2-imine is CC1CCN(S(=O)(=O)c2cccc(-c3cs/c(=N\c4ccccc4)n3-c3ccccc3)c2)CC1.
What is the InChIKey of 4-[3-(4-methylpiperidin-1-yl)sulfonylphenyl]-N,3-diphenyl-1,3-thiazol-2-imine?
The InChIKey is KDTPGLIOHXPWES-DQSJHHFOSA-N. The full InChI is InChI=1S/C27H27N3O2S2/c1-21-15-17-29(18-16-21)34(31,32)25-14-8-9-22(19-25)26-20-33-27(28-23-10-4-2-5-11-23)30(26)24-12-6-3-7-13-24/h2-14,19-21H,15-18H2,1H3/b28-27-.
What are the key properties of 4-[3-(4-methylpiperidin-1-yl)sulfonylphenyl]-N,3-diphenyl-1,3-thiazol-2-imine?
4-[3-(4-methylpiperidin-1-yl)sulfonylphenyl]-N,3-diphenyl-1,3-thiazol-2-imine has a molecular weight of 489.67 g/mol, XLogP of 5.86, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-methylpiperidin-1-yl)sulfonylphenyl]-N,3-diphenyl-1,3-thiazol-2-imine is sourced from PubChem (CID 4701350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).