4-[3-(azepan-1-ylsulfonyl)phenyl]-N-[(4-chlorophenyl)methylideneamino]-1,3-thiazol-2-amine

C22H23ClN4O2S2 — CID 4701555

IUPAC4-[3-(azepan-1-ylsulfonyl)phenyl]-N-[(4-chlorophenyl)methylideneamino]-1,3-thiazol-2-amine
SMILESO=S(=O)(c1cccc(-c2csc(NN=Cc3ccc(Cl)cc3)n2)c1)N1CCCCCC1
InChIInChI=1S/C22H23ClN4O2S2/c23-19-10-8-17(9-11-19)15-24-26-22-25-21(16-30-22)18-6-5-7-20(14-18)31(28,29)27-12-3-1-2-4-13-27/h5-11,14-16H,1-4,12-13H2,(H,25,26)
InChIKeyKSYUTKJFENTPPH-UHFFFAOYSA-N
MW475.04 g/mol
LogP5.47
Rot. Bonds6

About 4-[3-(azepan-1-ylsulfonyl)phenyl]-N-[(4-chlorophenyl)methylideneamino]-1,3-thiazol-2-amine

4-[3-(azepan-1-ylsulfonyl)phenyl]-N-[(4-chlorophenyl)methylideneamino]-1,3-thiazol-2-amine (PubChem CID 4701555) has the molecular formula C22H23ClN4O2S2 and a molecular weight of 475.04 g/mol. Its IUPAC name is 4-[3-(azepan-1-ylsulfonyl)phenyl]-N-[(4-chlorophenyl)methylideneamino]-1,3-thiazol-2-amine.

Molecular Properties

Compound Name4-[3-(azepan-1-ylsulfonyl)phenyl]-N-[(4-chlorophenyl)methylideneamino]-1,3-thiazol-2-amine
PubChem CID4701555
Molecular FormulaC22H23ClN4O2S2
Molecular Weight475.04 g/mol
Exact Mass474.10
IUPAC Name4-[3-(azepan-1-ylsulfonyl)phenyl]-N-[(4-chlorophenyl)methylideneamino]-1,3-thiazol-2-amine
SMILESO=S(=O)(c1cccc(-c2csc(NN=Cc3ccc(Cl)cc3)n2)c1)N1CCCCCC1
InChIInChI=1S/C22H23ClN4O2S2/c23-19-10-8-17(9-11-19)15-24-26-22-25-21(16-30-22)18-6-5-7-20(14-18)31(28,29)27-12-3-1-2-4-13-27/h5-11,14-16H,1-4,12-13H2,(H,25,26)
InChIKeyKSYUTKJFENTPPH-UHFFFAOYSA-N
XLogP5.47
TPSA74.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.04
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(3-chlorophenyl)methylideneamino]-4-(3-piperidin-1-ylsulfonylphenyl)-1,3-thiazol-2-amine
CID 4701481
N-[(4-methylphenyl)methylideneamino]-4-(3-morpholin-4-ylsulfonylphenyl)-1,3-thiazol-2-amine
CID 4701516
4-[[[4-[3-(azepan-1-ylsulfonyl)phenyl]-1,3-thiazol-2-yl]hydrazinylidene]methyl]-2-ethoxyphenol
CID 4701496
4-[[[4-[3-(3-methylpiperidin-1-yl)sulfonylphenyl]-1,3-thiazol-2-yl]hydrazinylidene]methyl]phenol
CID 4701593
N-[(2-chlorophenyl)methylideneamino]-4-[3-(3-methylpiperidin-1-yl)sulfonylphenyl]-1,3-thiazol-2-amine
CID 4701479
2-ethoxy-4-[[[4-(3-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]phenol
CID 1400261
3-[[[4-(3-morpholin-4-ylsulfonylphenyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]phenol
CID 1402433
N-[(3-chlorophenyl)methylideneamino]-4-[3-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]-1,3-thiazol-2-amine
CID 4701488
N-[(4-propan-2-ylphenyl)methylideneamino]-4-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazol-2-amine
CID 5230376
N-[(Z)-(4-methoxyphenyl)methylideneamino]-4-(4-piperidin-1-ylsulfonylphenyl)-1,3-thiazol-2-amine
CID 6276598
N-[[4-(dimethylamino)phenyl]methylideneamino]-4-(4-piperidin-1-ylsulfonylphenyl)-1,3-thiazol-2-amine
CID 5230092
N-[(2-chlorophenyl)methylideneamino]-4-[3-(2,6-dimethylmorpholin-4-yl)sulfonylphenyl]-1,3-thiazol-2-amine
CID 4701476

Frequently Asked Questions

What is the IUPAC name of 4-[3-(azepan-1-ylsulfonyl)phenyl]-N-[(4-chlorophenyl)methylideneamino]-1,3-thiazol-2-amine?
The IUPAC name of 4-[3-(azepan-1-ylsulfonyl)phenyl]-N-[(4-chlorophenyl)methylideneamino]-1,3-thiazol-2-amine (CID 4701555) is 4-[3-(azepan-1-ylsulfonyl)phenyl]-N-[(4-chlorophenyl)methylideneamino]-1,3-thiazol-2-amine.
What is the SMILES notation for 4-[3-(azepan-1-ylsulfonyl)phenyl]-N-[(4-chlorophenyl)methylideneamino]-1,3-thiazol-2-amine?
The canonical SMILES for 4-[3-(azepan-1-ylsulfonyl)phenyl]-N-[(4-chlorophenyl)methylideneamino]-1,3-thiazol-2-amine is O=S(=O)(c1cccc(-c2csc(NN=Cc3ccc(Cl)cc3)n2)c1)N1CCCCCC1.
What is the InChIKey of 4-[3-(azepan-1-ylsulfonyl)phenyl]-N-[(4-chlorophenyl)methylideneamino]-1,3-thiazol-2-amine?
The InChIKey is KSYUTKJFENTPPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN4O2S2/c23-19-10-8-17(9-11-19)15-24-26-22-25-21(16-30-22)18-6-5-7-20(14-18)31(28,29)27-12-3-1-2-4-13-27/h5-11,14-16H,1-4,12-13H2,(H,25,26).
What are the key properties of 4-[3-(azepan-1-ylsulfonyl)phenyl]-N-[(4-chlorophenyl)methylideneamino]-1,3-thiazol-2-amine?
4-[3-(azepan-1-ylsulfonyl)phenyl]-N-[(4-chlorophenyl)methylideneamino]-1,3-thiazol-2-amine has a molecular weight of 475.04 g/mol, XLogP of 5.47, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(azepan-1-ylsulfonyl)phenyl]-N-[(4-chlorophenyl)methylideneamino]-1,3-thiazol-2-amine is sourced from PubChem (CID 4701555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).