1-(benzenesulfonyl)-N-(6-ethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)piperidine-3-carboxamide

C24H25N3O4S2 — CID 16862231

IUPAC1-(benzenesulfonyl)-N-(6-ethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)piperidine-3-carboxamide
SMILESC#CCn1/c(=N/C(=O)C2CCCN(S(=O)(=O)c3ccccc3)C2)sc2cc(OCC)ccc21
InChIInChI=1S/C24H25N3O4S2/c1-3-14-27-21-13-12-19(31-4-2)16-22(21)32-24(27)25-23(28)18-9-8-15-26(17-18)33(29,30)20-10-6-5-7-11-20/h1,5-7,10-13,16,18H,4,8-9,14-15,17H2,2H3/b25-24-
InChIKeySNVBIPHTAPJEFP-IZHYLOQSSA-N
MW483.62 g/mol
LogP3.26
Rot. Bonds6

About 1-(benzenesulfonyl)-N-(6-ethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)piperidine-3-carboxamide

1-(benzenesulfonyl)-N-(6-ethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)piperidine-3-carboxamide (PubChem CID 16862231) has the molecular formula C24H25N3O4S2 and a molecular weight of 483.62 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-N-(6-ethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)piperidine-3-carboxamide.

Molecular Properties

Compound Name1-(benzenesulfonyl)-N-(6-ethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)piperidine-3-carboxamide
PubChem CID16862231
Molecular FormulaC24H25N3O4S2
Molecular Weight483.62 g/mol
Exact Mass483.13
IUPAC Name1-(benzenesulfonyl)-N-(6-ethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)piperidine-3-carboxamide
SMILESC#CCn1/c(=N/C(=O)C2CCCN(S(=O)(=O)c3ccccc3)C2)sc2cc(OCC)ccc21
InChIInChI=1S/C24H25N3O4S2/c1-3-14-27-21-13-12-19(31-4-2)16-22(21)32-24(27)25-23(28)18-9-8-15-26(17-18)33(29,30)20-10-6-5-7-11-20/h1,5-7,10-13,16,18H,4,8-9,14-15,17H2,2H3/b25-24-
InChIKeySNVBIPHTAPJEFP-IZHYLOQSSA-N
XLogP3.26
TPSA80.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.62
LogP ≤ 53.26
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

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-methoxyphenyl)sulfonyl-N-(6-methyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)piperidine-3-carboxamide
CID 16863244
1-(4-chlorophenyl)sulfonyl-N-(6-ethoxy-3-methyl-1,3-benzothiazol-2-ylidene)piperidine-3-carboxamide
CID 16861910
1-(4-chlorophenyl)sulfonyl-N-(3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)piperidine-3-carboxamide
CID 16862213
1-(benzenesulfonyl)-N-(3-ethyl-6-methylsulfanyl-1,3-benzothiazol-2-ylidene)piperidine-3-carboxamide
CID 16862376
1-(4-methylphenyl)sulfonyl-N-(6-propan-2-yl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)piperidine-3-carboxamide
CID 16863317
methyl 2-[1-(benzenesulfonyl)piperidine-3-carbonyl]imino-3-(2-ethoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate
CID 16862145
1-(benzenesulfonyl)-N-(3-ethyl-6-nitro-1,3-benzothiazol-2-ylidene)piperidine-3-carboxamide
CID 16861954
N-(5,7-dimethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide
CID 16863140
methyl 2-[2-[1-(benzenesulfonyl)piperidine-3-carbonyl]imino-6-ethyl-1,3-benzothiazol-3-yl]acetate
CID 16862284
N-(6-ethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-(2-methylpiperidin-1-yl)sulfonylbenzamide
CID 5206397

Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-N-(6-ethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)piperidine-3-carboxamide?
The IUPAC name of 1-(benzenesulfonyl)-N-(6-ethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)piperidine-3-carboxamide (CID 16862231) is 1-(benzenesulfonyl)-N-(6-ethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)piperidine-3-carboxamide.
What is the SMILES notation for 1-(benzenesulfonyl)-N-(6-ethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)piperidine-3-carboxamide?
The canonical SMILES for 1-(benzenesulfonyl)-N-(6-ethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)piperidine-3-carboxamide is C#CCn1/c(=N/C(=O)C2CCCN(S(=O)(=O)c3ccccc3)C2)sc2cc(OCC)ccc21.
What is the InChIKey of 1-(benzenesulfonyl)-N-(6-ethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)piperidine-3-carboxamide?
The InChIKey is SNVBIPHTAPJEFP-IZHYLOQSSA-N. The full InChI is InChI=1S/C24H25N3O4S2/c1-3-14-27-21-13-12-19(31-4-2)16-22(21)32-24(27)25-23(28)18-9-8-15-26(17-18)33(29,30)20-10-6-5-7-11-20/h1,5-7,10-13,16,18H,4,8-9,14-15,17H2,2H3/b25-24-.
What are the key properties of 1-(benzenesulfonyl)-N-(6-ethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)piperidine-3-carboxamide?
1-(benzenesulfonyl)-N-(6-ethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)piperidine-3-carboxamide has a molecular weight of 483.62 g/mol, XLogP of 3.26, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)-N-(6-ethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)piperidine-3-carboxamide is sourced from PubChem (CID 16862231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).