N-[6-ethoxy-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-1-(4-fluorophenyl)sulfonylpiperidine-4-carboxamide

C24H28FN3O4S3 — CID 44960521

IUPACN-[6-ethoxy-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-1-(4-fluorophenyl)sulfonylpiperidine-4-carboxamide
SMILESCCOc1ccc2c(c1)s/c(=N\C(=O)C1CCN(S(=O)(=O)c3ccc(F)cc3)CC1)n2CCSC
InChIInChI=1S/C24H28FN3O4S3/c1-3-32-19-6-9-21-22(16-19)34-24(28(21)14-15-33-2)26-23(29)17-10-12-27(13-11-17)35(30,31)20-7-4-18(25)5-8-20/h4-9,16-17H,3,10-15H2,1-2H3/b26-24-
InChIKeyMDZMQCIPYKBZMV-LCUIJRPUSA-N
MW537.70 g/mol
LogP4.13
Rot. Bonds8

About N-[6-ethoxy-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-1-(4-fluorophenyl)sulfonylpiperidine-4-carboxamide

N-[6-ethoxy-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-1-(4-fluorophenyl)sulfonylpiperidine-4-carboxamide (PubChem CID 44960521) has the molecular formula C24H28FN3O4S3 and a molecular weight of 537.70 g/mol. Its IUPAC name is N-[6-ethoxy-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-1-(4-fluorophenyl)sulfonylpiperidine-4-carboxamide.

Molecular Properties

Compound NameN-[6-ethoxy-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-1-(4-fluorophenyl)sulfonylpiperidine-4-carboxamide
PubChem CID44960521
Molecular FormulaC24H28FN3O4S3
Molecular Weight537.70 g/mol
Exact Mass537.12
IUPAC NameN-[6-ethoxy-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-1-(4-fluorophenyl)sulfonylpiperidine-4-carboxamide
SMILESCCOc1ccc2c(c1)s/c(=N\C(=O)C1CCN(S(=O)(=O)c3ccc(F)cc3)CC1)n2CCSC
InChIInChI=1S/C24H28FN3O4S3/c1-3-32-19-6-9-21-22(16-19)34-24(28(21)14-15-33-2)26-23(29)17-10-12-27(13-11-17)35(30,31)20-7-4-18(25)5-8-20/h4-9,16-17H,3,10-15H2,1-2H3/b26-24-
InChIKeyMDZMQCIPYKBZMV-LCUIJRPUSA-N
XLogP4.13
TPSA80.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.70
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

N-[6-chloro-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-1-(4-chlorophenyl)sulfonylpiperidine-4-carboxamide
CID 44960703
1-(4-chlorophenyl)sulfonyl-N-(3-ethyl-6-fluoro-1,3-benzothiazol-2-ylidene)piperidine-4-carboxamide
CID 42523290
N-(6-ethoxy-3-ethyl-1,3-benzothiazol-2-ylidene)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 16863063
1-(4-chlorophenyl)sulfonyl-N-[6-fluoro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]piperidine-4-carboxamide
CID 42523298
1-(4-fluorophenyl)sulfonyl-N-[3-(2-methoxyethyl)-6-nitro-1,3-benzothiazol-2-ylidene]piperidine-4-carboxamide
CID 42523227
ethyl 2-[2-[1-(4-fluorophenyl)sulfonylpiperidine-4-carbonyl]imino-5,6-dimethyl-1,3-benzothiazol-3-yl]acetate
CID 44960515
1-(4-fluorophenyl)sulfonyl-N-[3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]piperidine-4-carboxamide
CID 42523224
1-(4-fluorophenyl)sulfonyl-N-[6-methoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]piperidine-3-carboxamide
CID 16862073
1-(4-chlorophenyl)sulfonyl-N-[6-methyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]piperidine-3-carboxamide
CID 16862406
N-[6-ethoxy-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-3-(4-fluorophenyl)sulfanylpropanamide
CID 41125145
N-(3-ethyl-5,7-dimethyl-1,3-benzothiazol-2-ylidene)-1-(4-fluorophenyl)sulfonylpiperidine-4-carboxamide
CID 42523222
4-[cyclopropyl(methyl)sulfamoyl]-N-[6-ethoxy-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]benzamide
CID 41364418

Frequently Asked Questions

What is the IUPAC name of N-[6-ethoxy-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-1-(4-fluorophenyl)sulfonylpiperidine-4-carboxamide?
The IUPAC name of N-[6-ethoxy-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-1-(4-fluorophenyl)sulfonylpiperidine-4-carboxamide (CID 44960521) is N-[6-ethoxy-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-1-(4-fluorophenyl)sulfonylpiperidine-4-carboxamide.
What is the SMILES notation for N-[6-ethoxy-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-1-(4-fluorophenyl)sulfonylpiperidine-4-carboxamide?
The canonical SMILES for N-[6-ethoxy-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-1-(4-fluorophenyl)sulfonylpiperidine-4-carboxamide is CCOc1ccc2c(c1)s/c(=N\C(=O)C1CCN(S(=O)(=O)c3ccc(F)cc3)CC1)n2CCSC.
What is the InChIKey of N-[6-ethoxy-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-1-(4-fluorophenyl)sulfonylpiperidine-4-carboxamide?
The InChIKey is MDZMQCIPYKBZMV-LCUIJRPUSA-N. The full InChI is InChI=1S/C24H28FN3O4S3/c1-3-32-19-6-9-21-22(16-19)34-24(28(21)14-15-33-2)26-23(29)17-10-12-27(13-11-17)35(30,31)20-7-4-18(25)5-8-20/h4-9,16-17H,3,10-15H2,1-2H3/b26-24-.
What are the key properties of N-[6-ethoxy-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-1-(4-fluorophenyl)sulfonylpiperidine-4-carboxamide?
N-[6-ethoxy-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-1-(4-fluorophenyl)sulfonylpiperidine-4-carboxamide has a molecular weight of 537.70 g/mol, XLogP of 4.13, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-ethoxy-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-1-(4-fluorophenyl)sulfonylpiperidine-4-carboxamide is sourced from PubChem (CID 44960521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).