N-[3-(2-ethoxyethyl)-5,7-dimethyl-1,3-benzothiazol-2-ylidene]-1-(4-methoxyphenyl)sulfonylpiperidine-4-carboxamide

C26H33N3O5S2 — CID 42523396

IUPACN-[3-(2-ethoxyethyl)-5,7-dimethyl-1,3-benzothiazol-2-ylidene]-1-(4-methoxyphenyl)sulfonylpiperidine-4-carboxamide
SMILESCCOCCn1/c(=N/C(=O)C2CCN(S(=O)(=O)c3ccc(OC)cc3)CC2)sc2c(C)cc(C)cc21
InChIInChI=1S/C26H33N3O5S2/c1-5-34-15-14-29-23-17-18(2)16-19(3)24(23)35-26(29)27-25(30)20-10-12-28(13-11-20)36(31,32)22-8-6-21(33-4)7-9-22/h6-9,16-17,20H,5,10-15H2,1-4H3/b27-26-
InChIKeyGCGKBPVPLCOIIN-RQZHXJHFSA-N
MW531.70 g/mol
LogP3.89
Rot. Bonds8

About N-[3-(2-ethoxyethyl)-5,7-dimethyl-1,3-benzothiazol-2-ylidene]-1-(4-methoxyphenyl)sulfonylpiperidine-4-carboxamide

N-[3-(2-ethoxyethyl)-5,7-dimethyl-1,3-benzothiazol-2-ylidene]-1-(4-methoxyphenyl)sulfonylpiperidine-4-carboxamide (PubChem CID 42523396) has the molecular formula C26H33N3O5S2 and a molecular weight of 531.70 g/mol. Its IUPAC name is N-[3-(2-ethoxyethyl)-5,7-dimethyl-1,3-benzothiazol-2-ylidene]-1-(4-methoxyphenyl)sulfonylpiperidine-4-carboxamide.

Molecular Properties

Compound NameN-[3-(2-ethoxyethyl)-5,7-dimethyl-1,3-benzothiazol-2-ylidene]-1-(4-methoxyphenyl)sulfonylpiperidine-4-carboxamide
PubChem CID42523396
Molecular FormulaC26H33N3O5S2
Molecular Weight531.70 g/mol
Exact Mass531.19
IUPAC NameN-[3-(2-ethoxyethyl)-5,7-dimethyl-1,3-benzothiazol-2-ylidene]-1-(4-methoxyphenyl)sulfonylpiperidine-4-carboxamide
SMILESCCOCCn1/c(=N/C(=O)C2CCN(S(=O)(=O)c3ccc(OC)cc3)CC2)sc2c(C)cc(C)cc21
InChIInChI=1S/C26H33N3O5S2/c1-5-34-15-14-29-23-17-18(2)16-19(3)24(23)35-26(29)27-25(30)20-10-12-28(13-11-20)36(31,32)22-8-6-21(33-4)7-9-22/h6-9,16-17,20H,5,10-15H2,1-4H3/b27-26-
InChIKeyGCGKBPVPLCOIIN-RQZHXJHFSA-N
XLogP3.89
TPSA90.20 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.70
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(2-ethoxyethyl)-5,6-dimethyl-1,3-benzothiazol-2-ylidene]-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide
CID 16863356
ethyl 2-[5,7-dimethyl-2-[1-(4-methylphenyl)sulfonylpiperidine-4-carbonyl]imino-1,3-benzothiazol-3-yl]acetate
CID 42523346
N-(3-ethyl-5,7-dimethyl-1,3-benzothiazol-2-ylidene)-1-(4-fluorophenyl)sulfonylpiperidine-4-carboxamide
CID 42523222
N-[3-(2-ethoxyethyl)-6-methoxy-1,3-benzothiazol-2-ylidene]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 16863172
N-(5,7-dimethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide
CID 16863140
N-[6-chloro-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide
CID 16863166
N-[3-(2-ethoxyethyl)-5,7-dimethyl-1,3-benzothiazol-2-ylidene]-2,5-dimethoxybenzamide
CID 16848926
N-[3-(2-ethoxyethyl)-6-methyl-1,3-benzothiazol-2-ylidene]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 16863160
N-[3-(2-methoxyethyl)-5,7-dimethyl-1,3-benzothiazol-2-ylidene]-4-pyrrolidin-1-ylsulfonylbenzamide
CID 40886442
N-[3-(2-ethoxyethyl)-4-fluoro-1,3-benzothiazol-2-ylidene]-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide
CID 42523354
1-(4-methoxyphenyl)sulfonyl-N-(3-methylbenzo[g][1,3]benzothiazol-2-ylidene)piperidine-4-carboxamide
CID 42523374
N-[3-(2-ethoxyethyl)-5,7-dimethyl-1,3-benzothiazol-2-ylidene]-3-(4-methoxyphenyl)sulfanylpropanamide
CID 25408250

Frequently Asked Questions

What is the IUPAC name of N-[3-(2-ethoxyethyl)-5,7-dimethyl-1,3-benzothiazol-2-ylidene]-1-(4-methoxyphenyl)sulfonylpiperidine-4-carboxamide?
The IUPAC name of N-[3-(2-ethoxyethyl)-5,7-dimethyl-1,3-benzothiazol-2-ylidene]-1-(4-methoxyphenyl)sulfonylpiperidine-4-carboxamide (CID 42523396) is N-[3-(2-ethoxyethyl)-5,7-dimethyl-1,3-benzothiazol-2-ylidene]-1-(4-methoxyphenyl)sulfonylpiperidine-4-carboxamide.
What is the SMILES notation for N-[3-(2-ethoxyethyl)-5,7-dimethyl-1,3-benzothiazol-2-ylidene]-1-(4-methoxyphenyl)sulfonylpiperidine-4-carboxamide?
The canonical SMILES for N-[3-(2-ethoxyethyl)-5,7-dimethyl-1,3-benzothiazol-2-ylidene]-1-(4-methoxyphenyl)sulfonylpiperidine-4-carboxamide is CCOCCn1/c(=N/C(=O)C2CCN(S(=O)(=O)c3ccc(OC)cc3)CC2)sc2c(C)cc(C)cc21.
What is the InChIKey of N-[3-(2-ethoxyethyl)-5,7-dimethyl-1,3-benzothiazol-2-ylidene]-1-(4-methoxyphenyl)sulfonylpiperidine-4-carboxamide?
The InChIKey is GCGKBPVPLCOIIN-RQZHXJHFSA-N. The full InChI is InChI=1S/C26H33N3O5S2/c1-5-34-15-14-29-23-17-18(2)16-19(3)24(23)35-26(29)27-25(30)20-10-12-28(13-11-20)36(31,32)22-8-6-21(33-4)7-9-22/h6-9,16-17,20H,5,10-15H2,1-4H3/b27-26-.
What are the key properties of N-[3-(2-ethoxyethyl)-5,7-dimethyl-1,3-benzothiazol-2-ylidene]-1-(4-methoxyphenyl)sulfonylpiperidine-4-carboxamide?
N-[3-(2-ethoxyethyl)-5,7-dimethyl-1,3-benzothiazol-2-ylidene]-1-(4-methoxyphenyl)sulfonylpiperidine-4-carboxamide has a molecular weight of 531.70 g/mol, XLogP of 3.89, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-ethoxyethyl)-5,7-dimethyl-1,3-benzothiazol-2-ylidene]-1-(4-methoxyphenyl)sulfonylpiperidine-4-carboxamide is sourced from PubChem (CID 42523396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).