4-[3-(azepan-1-ylsulfonyl)phenyl]-3-pentyl-N-phenyl-1,3-thiazol-2-imine

C26H33N3O2S2 — CID 4701319

IUPAC4-[3-(azepan-1-ylsulfonyl)phenyl]-3-pentyl-N-phenyl-1,3-thiazol-2-imine
SMILESCCCCCn1c(-c2cccc(S(=O)(=O)N3CCCCCC3)c2)cs/c1=N\c1ccccc1
InChIInChI=1S/C26H33N3O2S2/c1-2-3-9-19-29-25(21-32-26(29)27-23-14-7-6-8-15-23)22-13-12-16-24(20-22)33(30,31)28-17-10-4-5-11-18-28/h6-8,12-16,20-21H,2-5,9-11,17-19H2,1H3/b27-26-
InChIKeyQCKWDWLZYLFSJZ-RQZHXJHFSA-N
MW483.70 g/mol
LogP6.20
Rot. Bonds8

About 4-[3-(azepan-1-ylsulfonyl)phenyl]-3-pentyl-N-phenyl-1,3-thiazol-2-imine

4-[3-(azepan-1-ylsulfonyl)phenyl]-3-pentyl-N-phenyl-1,3-thiazol-2-imine (PubChem CID 4701319) has the molecular formula C26H33N3O2S2 and a molecular weight of 483.70 g/mol. Its IUPAC name is 4-[3-(azepan-1-ylsulfonyl)phenyl]-3-pentyl-N-phenyl-1,3-thiazol-2-imine.

Molecular Properties

Compound Name4-[3-(azepan-1-ylsulfonyl)phenyl]-3-pentyl-N-phenyl-1,3-thiazol-2-imine
PubChem CID4701319
Molecular FormulaC26H33N3O2S2
Molecular Weight483.70 g/mol
Exact Mass483.20
IUPAC Name4-[3-(azepan-1-ylsulfonyl)phenyl]-3-pentyl-N-phenyl-1,3-thiazol-2-imine
SMILESCCCCCn1c(-c2cccc(S(=O)(=O)N3CCCCCC3)c2)cs/c1=N\c1ccccc1
InChIInChI=1S/C26H33N3O2S2/c1-2-3-9-19-29-25(21-32-26(29)27-23-14-7-6-8-15-23)22-13-12-16-24(20-22)33(30,31)28-17-10-4-5-11-18-28/h6-8,12-16,20-21H,2-5,9-11,17-19H2,1H3/b27-26-
InChIKeyQCKWDWLZYLFSJZ-RQZHXJHFSA-N
XLogP6.20
TPSA54.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.70
LogP ≤ 56.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-[3-(azepan-1-ylsulfonyl)phenyl]-3-pentyl-N-phenyl-1,3-thiazol-2-imine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylphenyl]-3-pentyl-N-phenyl-1,3-thiazol-2-imine
CID 40999736
3-(2-morpholin-4-ylethyl)-N-phenyl-4-(3-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazol-2-imine
CID 2015043
4-[3-[(3R)-3-methylpiperidin-1-yl]sulfonylphenyl]-N-phenyl-3-propyl-1,3-thiazol-2-imine
CID 40971293
N,N-dimethyl-3-(3-pentyl-2-phenylimino-1,3-thiazol-4-yl)benzenesulfonamide
CID 2027730
4-[4-(4-benzylpiperidin-1-yl)sulfonylphenyl]-3-pentyl-N-phenyl-1,3-thiazol-2-imine
CID 5229088
3-[2-phenylimino-4-(4-piperidin-1-ylsulfonylphenyl)-1,3-thiazol-3-yl]propan-1-ol
CID 4522215
6-[2-phenylimino-4-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazol-3-yl]hexan-1-ol
CID 3492123
3-(2-methoxyethyl)-4-[3-(3-methylpiperidin-1-yl)sulfonylphenyl]-N-phenyl-1,3-thiazol-2-imine
CID 3415659
3-cyclohexyl-N-phenyl-4-(3-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazol-2-imine
CID 4701384
N,N-diethyl-3-(2-phenylimino-3-propyl-1,3-thiazol-4-yl)benzenesulfonamide
CID 4701302

Frequently Asked Questions

What is the IUPAC name of 4-[3-(azepan-1-ylsulfonyl)phenyl]-3-pentyl-N-phenyl-1,3-thiazol-2-imine?
The IUPAC name of 4-[3-(azepan-1-ylsulfonyl)phenyl]-3-pentyl-N-phenyl-1,3-thiazol-2-imine (CID 4701319) is 4-[3-(azepan-1-ylsulfonyl)phenyl]-3-pentyl-N-phenyl-1,3-thiazol-2-imine.
What is the SMILES notation for 4-[3-(azepan-1-ylsulfonyl)phenyl]-3-pentyl-N-phenyl-1,3-thiazol-2-imine?
The canonical SMILES for 4-[3-(azepan-1-ylsulfonyl)phenyl]-3-pentyl-N-phenyl-1,3-thiazol-2-imine is CCCCCn1c(-c2cccc(S(=O)(=O)N3CCCCCC3)c2)cs/c1=N\c1ccccc1.
What is the InChIKey of 4-[3-(azepan-1-ylsulfonyl)phenyl]-3-pentyl-N-phenyl-1,3-thiazol-2-imine?
The InChIKey is QCKWDWLZYLFSJZ-RQZHXJHFSA-N. The full InChI is InChI=1S/C26H33N3O2S2/c1-2-3-9-19-29-25(21-32-26(29)27-23-14-7-6-8-15-23)22-13-12-16-24(20-22)33(30,31)28-17-10-4-5-11-18-28/h6-8,12-16,20-21H,2-5,9-11,17-19H2,1H3/b27-26-.
What are the key properties of 4-[3-(azepan-1-ylsulfonyl)phenyl]-3-pentyl-N-phenyl-1,3-thiazol-2-imine?
4-[3-(azepan-1-ylsulfonyl)phenyl]-3-pentyl-N-phenyl-1,3-thiazol-2-imine has a molecular weight of 483.70 g/mol, XLogP of 6.20, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(azepan-1-ylsulfonyl)phenyl]-3-pentyl-N-phenyl-1,3-thiazol-2-imine is sourced from PubChem (CID 4701319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).