1-(4-methoxyphenyl)sulfonyl-N-(6-methyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)piperidine-3-carboxamide

C24H25N3O4S2 — CID 16863244

IUPAC1-(4-methoxyphenyl)sulfonyl-N-(6-methyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)piperidine-3-carboxamide
SMILESC#CCn1/c(=N/C(=O)C2CCCN(S(=O)(=O)c3ccc(OC)cc3)C2)sc2cc(C)ccc21
InChIInChI=1S/C24H25N3O4S2/c1-4-13-27-21-12-7-17(2)15-22(21)32-24(27)25-23(28)18-6-5-14-26(16-18)33(29,30)20-10-8-19(31-3)9-11-20/h1,7-12,15,18H,5-6,13-14,16H2,2-3H3/b25-24-
InChIKeyYHMLFEKHFHJTGD-IZHYLOQSSA-N
MW483.62 g/mol
LogP3.18
Rot. Bonds5

About 1-(4-methoxyphenyl)sulfonyl-N-(6-methyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)piperidine-3-carboxamide

1-(4-methoxyphenyl)sulfonyl-N-(6-methyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)piperidine-3-carboxamide (PubChem CID 16863244) has the molecular formula C24H25N3O4S2 and a molecular weight of 483.62 g/mol. Its IUPAC name is 1-(4-methoxyphenyl)sulfonyl-N-(6-methyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)piperidine-3-carboxamide.

Molecular Properties

Compound Name1-(4-methoxyphenyl)sulfonyl-N-(6-methyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)piperidine-3-carboxamide
PubChem CID16863244
Molecular FormulaC24H25N3O4S2
Molecular Weight483.62 g/mol
Exact Mass483.13
IUPAC Name1-(4-methoxyphenyl)sulfonyl-N-(6-methyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)piperidine-3-carboxamide
SMILESC#CCn1/c(=N/C(=O)C2CCCN(S(=O)(=O)c3ccc(OC)cc3)C2)sc2cc(C)ccc21
InChIInChI=1S/C24H25N3O4S2/c1-4-13-27-21-12-7-17(2)15-22(21)32-24(27)25-23(28)18-6-5-14-26(16-18)33(29,30)20-10-8-19(31-3)9-11-20/h1,7-12,15,18H,5-6,13-14,16H2,2-3H3/b25-24-
InChIKeyYHMLFEKHFHJTGD-IZHYLOQSSA-N
XLogP3.18
TPSA80.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.62
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(5,7-dimethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide
CID 16863140
1-(4-methylphenyl)sulfonyl-N-(6-propan-2-yl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)piperidine-3-carboxamide
CID 16863317
N-[3-(2-ethoxyethyl)-6-methoxy-1,3-benzothiazol-2-ylidene]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 16863172
1-(benzenesulfonyl)-N-(6-ethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)piperidine-3-carboxamide
CID 16862231
1-(benzenesulfonyl)-N-(6-ethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)piperidine-3-carboxamide
CID 16862292
N-(6-ethoxy-3-ethyl-1,3-benzothiazol-2-ylidene)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 16863063
1-(4-fluorophenyl)sulfonyl-N-[6-methoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]piperidine-3-carboxamide
CID 16862073
N-[3-(2-ethoxyethyl)-6-methyl-1,3-benzothiazol-2-ylidene]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 16863160
methyl 2-[6-chloro-2-[1-(4-methoxyphenyl)sulfonylpiperidine-3-carbonyl]imino-1,3-benzothiazol-3-yl]acetate
CID 16863190
N-[6-chloro-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide
CID 16863166
N-[6-fluoro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 16863150
1-(4-methylphenyl)sulfonyl-N-(6-methyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)pyrrolidine-2-carboxamide
CID 16924267

Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxyphenyl)sulfonyl-N-(6-methyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)piperidine-3-carboxamide?
The IUPAC name of 1-(4-methoxyphenyl)sulfonyl-N-(6-methyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)piperidine-3-carboxamide (CID 16863244) is 1-(4-methoxyphenyl)sulfonyl-N-(6-methyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)piperidine-3-carboxamide.
What is the SMILES notation for 1-(4-methoxyphenyl)sulfonyl-N-(6-methyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)piperidine-3-carboxamide?
The canonical SMILES for 1-(4-methoxyphenyl)sulfonyl-N-(6-methyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)piperidine-3-carboxamide is C#CCn1/c(=N/C(=O)C2CCCN(S(=O)(=O)c3ccc(OC)cc3)C2)sc2cc(C)ccc21.
What is the InChIKey of 1-(4-methoxyphenyl)sulfonyl-N-(6-methyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)piperidine-3-carboxamide?
The InChIKey is YHMLFEKHFHJTGD-IZHYLOQSSA-N. The full InChI is InChI=1S/C24H25N3O4S2/c1-4-13-27-21-12-7-17(2)15-22(21)32-24(27)25-23(28)18-6-5-14-26(16-18)33(29,30)20-10-8-19(31-3)9-11-20/h1,7-12,15,18H,5-6,13-14,16H2,2-3H3/b25-24-.
What are the key properties of 1-(4-methoxyphenyl)sulfonyl-N-(6-methyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)piperidine-3-carboxamide?
1-(4-methoxyphenyl)sulfonyl-N-(6-methyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)piperidine-3-carboxamide has a molecular weight of 483.62 g/mol, XLogP of 3.18, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxyphenyl)sulfonyl-N-(6-methyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)piperidine-3-carboxamide is sourced from PubChem (CID 16863244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).