N-[(3-chlorophenyl)methylideneamino]-4-(3-piperidin-1-ylsulfonylphenyl)-1,3-thiazol-2-amine

C21H21ClN4O2S2 — CID 4701481

IUPACN-[(3-chlorophenyl)methylideneamino]-4-(3-piperidin-1-ylsulfonylphenyl)-1,3-thiazol-2-amine
SMILESO=S(=O)(c1cccc(-c2csc(NN=Cc3cccc(Cl)c3)n2)c1)N1CCCCC1
InChIInChI=1S/C21H21ClN4O2S2/c22-18-8-4-6-16(12-18)14-23-25-21-24-20(15-29-21)17-7-5-9-19(13-17)30(27,28)26-10-2-1-3-11-26/h4-9,12-15H,1-3,10-11H2,(H,24,25)
InChIKeyFPXRYPWVIIUHMP-UHFFFAOYSA-N
MW461.01 g/mol
LogP5.08
Rot. Bonds6

About N-[(3-chlorophenyl)methylideneamino]-4-(3-piperidin-1-ylsulfonylphenyl)-1,3-thiazol-2-amine

N-[(3-chlorophenyl)methylideneamino]-4-(3-piperidin-1-ylsulfonylphenyl)-1,3-thiazol-2-amine (PubChem CID 4701481) has the molecular formula C21H21ClN4O2S2 and a molecular weight of 461.01 g/mol. Its IUPAC name is N-[(3-chlorophenyl)methylideneamino]-4-(3-piperidin-1-ylsulfonylphenyl)-1,3-thiazol-2-amine.

Molecular Properties

Compound NameN-[(3-chlorophenyl)methylideneamino]-4-(3-piperidin-1-ylsulfonylphenyl)-1,3-thiazol-2-amine
PubChem CID4701481
Molecular FormulaC21H21ClN4O2S2
Molecular Weight461.01 g/mol
Exact Mass460.08
IUPAC NameN-[(3-chlorophenyl)methylideneamino]-4-(3-piperidin-1-ylsulfonylphenyl)-1,3-thiazol-2-amine
SMILESO=S(=O)(c1cccc(-c2csc(NN=Cc3cccc(Cl)c3)n2)c1)N1CCCCC1
InChIInChI=1S/C21H21ClN4O2S2/c22-18-8-4-6-16(12-18)14-23-25-21-24-20(15-29-21)17-7-5-9-19(13-17)30(27,28)26-10-2-1-3-11-26/h4-9,12-15H,1-3,10-11H2,(H,24,25)
InChIKeyFPXRYPWVIIUHMP-UHFFFAOYSA-N
XLogP5.08
TPSA74.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.01
LogP ≤ 55.08
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

4-[3-(azepan-1-ylsulfonyl)phenyl]-N-[(4-chlorophenyl)methylideneamino]-1,3-thiazol-2-amine
CID 4701555
N-[(3-chlorophenyl)methylideneamino]-4-[3-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]-1,3-thiazol-2-amine
CID 4701488
3-[[[4-(3-morpholin-4-ylsulfonylphenyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]phenol
CID 1402433
4-[[[4-[3-(azepan-1-ylsulfonyl)phenyl]-1,3-thiazol-2-yl]hydrazinylidene]methyl]-2-ethoxyphenol
CID 4701496
4-[4-(4-benzylpiperidin-1-yl)sulfonylphenyl]-N-[(Z)-(3-chlorophenyl)methylideneamino]-1,3-thiazol-2-amine
CID 6048757
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
N-[(4-methylphenyl)methylideneamino]-4-(3-morpholin-4-ylsulfonylphenyl)-1,3-thiazol-2-amine
CID 4701516
4-[[[4-[3-(3-methylpiperidin-1-yl)sulfonylphenyl]-1,3-thiazol-2-yl]hydrazinylidene]methyl]phenol
CID 4701593
N-[(2-chlorophenyl)methylideneamino]-4-[3-(2,6-dimethylmorpholin-4-yl)sulfonylphenyl]-1,3-thiazol-2-amine
CID 4701476
2-methoxy-4-[(Z)-[[4-(3-morpholin-4-ylsulfonylphenyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]phenol
CID 135650246
4-(4-piperidin-1-ylsulfonylphenyl)-N-(thiophen-2-ylmethylideneamino)-1,3-thiazol-2-amine
CID 5230382

Frequently Asked Questions

What is the IUPAC name of N-[(3-chlorophenyl)methylideneamino]-4-(3-piperidin-1-ylsulfonylphenyl)-1,3-thiazol-2-amine?
The IUPAC name of N-[(3-chlorophenyl)methylideneamino]-4-(3-piperidin-1-ylsulfonylphenyl)-1,3-thiazol-2-amine (CID 4701481) is N-[(3-chlorophenyl)methylideneamino]-4-(3-piperidin-1-ylsulfonylphenyl)-1,3-thiazol-2-amine.
What is the SMILES notation for N-[(3-chlorophenyl)methylideneamino]-4-(3-piperidin-1-ylsulfonylphenyl)-1,3-thiazol-2-amine?
The canonical SMILES for N-[(3-chlorophenyl)methylideneamino]-4-(3-piperidin-1-ylsulfonylphenyl)-1,3-thiazol-2-amine is O=S(=O)(c1cccc(-c2csc(NN=Cc3cccc(Cl)c3)n2)c1)N1CCCCC1.
What is the InChIKey of N-[(3-chlorophenyl)methylideneamino]-4-(3-piperidin-1-ylsulfonylphenyl)-1,3-thiazol-2-amine?
The InChIKey is FPXRYPWVIIUHMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN4O2S2/c22-18-8-4-6-16(12-18)14-23-25-21-24-20(15-29-21)17-7-5-9-19(13-17)30(27,28)26-10-2-1-3-11-26/h4-9,12-15H,1-3,10-11H2,(H,24,25).
What are the key properties of N-[(3-chlorophenyl)methylideneamino]-4-(3-piperidin-1-ylsulfonylphenyl)-1,3-thiazol-2-amine?
N-[(3-chlorophenyl)methylideneamino]-4-(3-piperidin-1-ylsulfonylphenyl)-1,3-thiazol-2-amine has a molecular weight of 461.01 g/mol, XLogP of 5.08, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chlorophenyl)methylideneamino]-4-(3-piperidin-1-ylsulfonylphenyl)-1,3-thiazol-2-amine is sourced from PubChem (CID 4701481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).