3-cyclohexyl-N-phenyl-4-(3-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazol-2-imine

C25H29N3O2S2 — CID 4701384

IUPAC3-cyclohexyl-N-phenyl-4-(3-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazol-2-imine
SMILESO=S(=O)(c1cccc(-c2cs/c(=N\c3ccccc3)n2C2CCCCC2)c1)N1CCCC1
InChIInChI=1S/C25H29N3O2S2/c29-32(30,27-16-7-8-17-27)23-15-9-10-20(18-23)24-19-31-25(26-21-11-3-1-4-12-21)28(24)22-13-5-2-6-14-22/h1,3-4,9-12,15,18-19,22H,2,5-8,13-14,16-17H2/b26-25-
InChIKeyJJHRJUVQCPXSKY-QPLCGJKRSA-N
MW467.66 g/mol
LogP5.74
Rot. Bonds5

About 3-cyclohexyl-N-phenyl-4-(3-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazol-2-imine

3-cyclohexyl-N-phenyl-4-(3-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazol-2-imine (PubChem CID 4701384) has the molecular formula C25H29N3O2S2 and a molecular weight of 467.66 g/mol. Its IUPAC name is 3-cyclohexyl-N-phenyl-4-(3-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazol-2-imine.

Molecular Properties

Compound Name3-cyclohexyl-N-phenyl-4-(3-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazol-2-imine
PubChem CID4701384
Molecular FormulaC25H29N3O2S2
Molecular Weight467.66 g/mol
Exact Mass467.17
IUPAC Name3-cyclohexyl-N-phenyl-4-(3-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazol-2-imine
SMILESO=S(=O)(c1cccc(-c2cs/c(=N\c3ccccc3)n2C2CCCCC2)c1)N1CCCC1
InChIInChI=1S/C25H29N3O2S2/c29-32(30,27-16-7-8-17-27)23-15-9-10-20(18-23)24-19-31-25(26-21-11-3-1-4-12-21)28(24)22-13-5-2-6-14-22/h1,3-4,9-12,15,18-19,22H,2,5-8,13-14,16-17H2/b26-25-
InChIKeyJJHRJUVQCPXSKY-QPLCGJKRSA-N
XLogP5.74
TPSA54.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.66
LogP ≤ 55.74
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-ethyl-N-phenyl-4-(3-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazol-2-imine
CID 4701361
N-phenyl-3-(2-phenylethyl)-4-(3-piperidin-1-ylsulfonylphenyl)-1,3-thiazol-2-imine
CID 4701336
4-[3-(4-methylpiperidin-1-yl)sulfonylphenyl]-N,3-diphenyl-1,3-thiazol-2-imine
CID 4701350
4-[3-(azepan-1-ylsulfonyl)phenyl]-3-pentyl-N-phenyl-1,3-thiazol-2-imine
CID 4701319
3-(2-morpholin-4-ylethyl)-N-phenyl-4-(3-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazol-2-imine
CID 2015043
3-cyclohexyl-4-(3-nitrophenyl)-N-phenyl-1,3-thiazol-2-imine;hydrobromide
CID 20994492
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
3-[(4-methylphenyl)methyl]-4-(3-morpholin-4-ylsulfonylphenyl)-N-phenyl-1,3-thiazol-2-imine
CID 4701371
N-(3-cyclohexyl-4-phenyl-1,3-thiazol-2-ylidene)-4-ethylbenzenesulfonamide
CID 3459366
2-phenyl-4-(3-piperidin-1-ylsulfonylphenyl)-1,3-thiazole
CID 1034342
4-[3-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylphenyl]-N-phenyl-3-propyl-1,3-thiazol-2-imine
CID 2023484

Frequently Asked Questions

What is the IUPAC name of 3-cyclohexyl-N-phenyl-4-(3-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazol-2-imine?
The IUPAC name of 3-cyclohexyl-N-phenyl-4-(3-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazol-2-imine (CID 4701384) is 3-cyclohexyl-N-phenyl-4-(3-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazol-2-imine.
What is the SMILES notation for 3-cyclohexyl-N-phenyl-4-(3-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazol-2-imine?
The canonical SMILES for 3-cyclohexyl-N-phenyl-4-(3-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazol-2-imine is O=S(=O)(c1cccc(-c2cs/c(=N\c3ccccc3)n2C2CCCCC2)c1)N1CCCC1.
What is the InChIKey of 3-cyclohexyl-N-phenyl-4-(3-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazol-2-imine?
The InChIKey is JJHRJUVQCPXSKY-QPLCGJKRSA-N. The full InChI is InChI=1S/C25H29N3O2S2/c29-32(30,27-16-7-8-17-27)23-15-9-10-20(18-23)24-19-31-25(26-21-11-3-1-4-12-21)28(24)22-13-5-2-6-14-22/h1,3-4,9-12,15,18-19,22H,2,5-8,13-14,16-17H2/b26-25-.
What are the key properties of 3-cyclohexyl-N-phenyl-4-(3-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazol-2-imine?
3-cyclohexyl-N-phenyl-4-(3-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazol-2-imine has a molecular weight of 467.66 g/mol, XLogP of 5.74, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexyl-N-phenyl-4-(3-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazol-2-imine is sourced from PubChem (CID 4701384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).