1-(3-chlorophenyl)sulfanylpiperidine-4-carbaldehyde;N,4,6-trimethyl-1,3-benzothiazol-2-amine

C22H26ClN3OS2 — CID 169242490

IUPAC1-(3-chlorophenyl)sulfanylpiperidine-4-carbaldehyde;N,4,6-trimethyl-1,3-benzothiazol-2-amine
SMILESCNc1nc2c(C)cc(C)cc2s1.O=CC1CCN(Sc2cccc(Cl)c2)CC1
InChIInChI=1S/C12H14ClNOS.C10H12N2S/c13-11-2-1-3-12(8-11)16-14-6-4-10(9-15)5-7-14;1-6-4-7(2)9-8(5-6)13-10(11-3)12-9/h1-3,8-10H,4-7H2;4-5H,1-3H3,(H,11,12)
InChIKeyZLGDJMOCLZBETI-UHFFFAOYSA-N
MW448.06 g/mol
LogP6.21
Rot. Bonds4

About 1-(3-chlorophenyl)sulfanylpiperidine-4-carbaldehyde;N,4,6-trimethyl-1,3-benzothiazol-2-amine

1-(3-chlorophenyl)sulfanylpiperidine-4-carbaldehyde;N,4,6-trimethyl-1,3-benzothiazol-2-amine (PubChem CID 169242490) has the molecular formula C22H26ClN3OS2 and a molecular weight of 448.06 g/mol. Its IUPAC name is 1-(3-chlorophenyl)sulfanylpiperidine-4-carbaldehyde;N,4,6-trimethyl-1,3-benzothiazol-2-amine.

Molecular Properties

Compound Name1-(3-chlorophenyl)sulfanylpiperidine-4-carbaldehyde;N,4,6-trimethyl-1,3-benzothiazol-2-amine
PubChem CID169242490
Molecular FormulaC22H26ClN3OS2
Molecular Weight448.06 g/mol
Exact Mass447.12
IUPAC Name1-(3-chlorophenyl)sulfanylpiperidine-4-carbaldehyde;N,4,6-trimethyl-1,3-benzothiazol-2-amine
SMILESCNc1nc2c(C)cc(C)cc2s1.O=CC1CCN(Sc2cccc(Cl)c2)CC1
InChIInChI=1S/C12H14ClNOS.C10H12N2S/c13-11-2-1-3-12(8-11)16-14-6-4-10(9-15)5-7-14;1-6-4-7(2)9-8(5-6)13-10(11-3)12-9/h1-3,8-10H,4-7H2;4-5H,1-3H3,(H,11,12)
InChIKeyZLGDJMOCLZBETI-UHFFFAOYSA-N
XLogP6.21
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.06
LogP ≤ 56.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-1-(3-fluorophenyl)sulfanylpiperidine-4-carboxamide
CID 169242514
1-(4-fluoro-2-methylphenyl)sulfanylpiperidine-4-carbaldehyde;N,5,7-trimethyl-1,3-benzothiazol-2-amine
CID 169242551
(3S)-1-(3-chlorophenyl)-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxamide
CID 35338103
N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-1-(3-fluorophenyl)sulfanylpiperidine-4-carboxamide
CID 169242489
2-(4-chlorophenyl)-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)cyclopropane-1-carboxamide
CID 139582805
2-(2,5-dichlorophenyl)sulfanyl-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)acetamide
CID 7547988
N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-phenylsulfanylpropanamide
CID 3470440
N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-1-(2-phenylethenylsulfonyl)piperidine-4-carboxamide
CID 75128814
N'-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-methylsulfanylbenzohydrazide
CID 7600332
N-benzyl-4,6-dimethyl-1,3-benzothiazol-2-amine
CID 2376092
N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-1-(4-methylsulfanylphenyl)sulfonylpiperidine-4-carboxamide
CID 16828461
N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-1-(3-methylsulfonylphenyl)sulfonylpiperidine-4-carboxamide
CID 16828556

Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)sulfanylpiperidine-4-carbaldehyde;N,4,6-trimethyl-1,3-benzothiazol-2-amine?
The IUPAC name of 1-(3-chlorophenyl)sulfanylpiperidine-4-carbaldehyde;N,4,6-trimethyl-1,3-benzothiazol-2-amine (CID 169242490) is 1-(3-chlorophenyl)sulfanylpiperidine-4-carbaldehyde;N,4,6-trimethyl-1,3-benzothiazol-2-amine.
What is the SMILES notation for 1-(3-chlorophenyl)sulfanylpiperidine-4-carbaldehyde;N,4,6-trimethyl-1,3-benzothiazol-2-amine?
The canonical SMILES for 1-(3-chlorophenyl)sulfanylpiperidine-4-carbaldehyde;N,4,6-trimethyl-1,3-benzothiazol-2-amine is CNc1nc2c(C)cc(C)cc2s1.O=CC1CCN(Sc2cccc(Cl)c2)CC1.
What is the InChIKey of 1-(3-chlorophenyl)sulfanylpiperidine-4-carbaldehyde;N,4,6-trimethyl-1,3-benzothiazol-2-amine?
The InChIKey is ZLGDJMOCLZBETI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClNOS.C10H12N2S/c13-11-2-1-3-12(8-11)16-14-6-4-10(9-15)5-7-14;1-6-4-7(2)9-8(5-6)13-10(11-3)12-9/h1-3,8-10H,4-7H2;4-5H,1-3H3,(H,11,12).
What are the key properties of 1-(3-chlorophenyl)sulfanylpiperidine-4-carbaldehyde;N,4,6-trimethyl-1,3-benzothiazol-2-amine?
1-(3-chlorophenyl)sulfanylpiperidine-4-carbaldehyde;N,4,6-trimethyl-1,3-benzothiazol-2-amine has a molecular weight of 448.06 g/mol, XLogP of 6.21, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)sulfanylpiperidine-4-carbaldehyde;N,4,6-trimethyl-1,3-benzothiazol-2-amine is sourced from PubChem (CID 169242490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).