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

C24H27FN4O5S2 — CID 16862070

IUPACN-[6-acetamido-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide
SMILESCOCCn1/c(=N/C(=O)C2CCCN(S(=O)(=O)c3ccc(F)cc3)C2)sc2cc(NC(C)=O)ccc21
InChIInChI=1S/C24H27FN4O5S2/c1-16(30)26-19-7-10-21-22(14-19)35-24(29(21)12-13-34-2)27-23(31)17-4-3-11-28(15-17)36(32,33)20-8-5-18(25)6-9-20/h5-10,14,17H,3-4,11-13,15H2,1-2H3,(H,26,30)/b27-24-
InChIKeyVAXLKNWJNSTNSZ-PNHLSOANSA-N
MW534.64 g/mol
LogP2.97
Rot. Bonds7

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

N-[6-acetamido-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide (PubChem CID 16862070) has the molecular formula C24H27FN4O5S2 and a molecular weight of 534.64 g/mol. Its IUPAC name is N-[6-acetamido-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide.

Molecular Properties

Compound NameN-[6-acetamido-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide
PubChem CID16862070
Molecular FormulaC24H27FN4O5S2
Molecular Weight534.64 g/mol
Exact Mass534.14
IUPAC NameN-[6-acetamido-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide
SMILESCOCCn1/c(=N/C(=O)C2CCCN(S(=O)(=O)c3ccc(F)cc3)C2)sc2cc(NC(C)=O)ccc21
InChIInChI=1S/C24H27FN4O5S2/c1-16(30)26-19-7-10-21-22(14-19)35-24(29(21)12-13-34-2)27-23(31)17-4-3-11-28(15-17)36(32,33)20-8-5-18(25)6-9-20/h5-10,14,17H,3-4,11-13,15H2,1-2H3,(H,26,30)/b27-24-
InChIKeyVAXLKNWJNSTNSZ-PNHLSOANSA-N
XLogP2.97
TPSA110.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.64
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-(4-fluorophenyl)sulfonyl-N-[6-methoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]piperidine-3-carboxamide
CID 16862073
N-[6-fluoro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 16863150
N-[6-acetamido-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide
CID 44960759
N-[3-(2-methoxyethyl)-6-nitro-1,3-benzothiazol-2-ylidene]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 16863152
methyl 2-[1-(4-fluorophenyl)sulfonylpiperidine-3-carbonyl]imino-3-(2-methoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate
CID 16862119
1-(4-chlorophenyl)sulfonyl-N-[6-fluoro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]piperidine-4-carboxamide
CID 42523298
N-[3-(2-ethoxyethyl)-6-methyl-1,3-benzothiazol-2-ylidene]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 16863160
1-(4-fluorophenyl)sulfonyl-N-[3-(2-methoxyethyl)-6-nitro-1,3-benzothiazol-2-ylidene]piperidine-4-carboxamide
CID 42523227
N-(6-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide
CID 16861947
1-(4-fluorophenyl)sulfonyl-N-[3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]piperidine-4-carboxamide
CID 42523224
N-[4,7-dimethoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide
CID 16862026
1-(4-fluorophenyl)sulfonyl-N-(6-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)piperidine-3-carboxamide
CID 16861661

Frequently Asked Questions

What is the IUPAC name of N-[6-acetamido-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide?
The IUPAC name of N-[6-acetamido-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide (CID 16862070) is N-[6-acetamido-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide.
What is the SMILES notation for N-[6-acetamido-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide?
The canonical SMILES for N-[6-acetamido-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide is COCCn1/c(=N/C(=O)C2CCCN(S(=O)(=O)c3ccc(F)cc3)C2)sc2cc(NC(C)=O)ccc21.
What is the InChIKey of N-[6-acetamido-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide?
The InChIKey is VAXLKNWJNSTNSZ-PNHLSOANSA-N. The full InChI is InChI=1S/C24H27FN4O5S2/c1-16(30)26-19-7-10-21-22(14-19)35-24(29(21)12-13-34-2)27-23(31)17-4-3-11-28(15-17)36(32,33)20-8-5-18(25)6-9-20/h5-10,14,17H,3-4,11-13,15H2,1-2H3,(H,26,30)/b27-24-.
What are the key properties of N-[6-acetamido-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide?
N-[6-acetamido-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide has a molecular weight of 534.64 g/mol, XLogP of 2.97, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-acetamido-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide is sourced from PubChem (CID 16862070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).