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

C23H26FN3O4S2 — CID 16863150

IUPACN-[6-fluoro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
SMILESCOCCn1/c(=N/C(=O)C2CCCN(S(=O)(=O)c3ccc(C)cc3)C2)sc2cc(F)ccc21
InChIInChI=1S/C23H26FN3O4S2/c1-16-5-8-19(9-6-16)33(29,30)26-11-3-4-17(15-26)22(28)25-23-27(12-13-31-2)20-10-7-18(24)14-21(20)32-23/h5-10,14,17H,3-4,11-13,15H2,1-2H3/b25-23-
InChIKeyKNRIWLQWZQXRGN-BZZOAKBMSA-N
MW491.61 g/mol
LogP3.32
Rot. Bonds6

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

N-[6-fluoro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide (PubChem CID 16863150) has the molecular formula C23H26FN3O4S2 and a molecular weight of 491.61 g/mol. Its IUPAC name is N-[6-fluoro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide.

Molecular Properties

Compound NameN-[6-fluoro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
PubChem CID16863150
Molecular FormulaC23H26FN3O4S2
Molecular Weight491.61 g/mol
Exact Mass491.13
IUPAC NameN-[6-fluoro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
SMILESCOCCn1/c(=N/C(=O)C2CCCN(S(=O)(=O)c3ccc(C)cc3)C2)sc2cc(F)ccc21
InChIInChI=1S/C23H26FN3O4S2/c1-16-5-8-19(9-6-16)33(29,30)26-11-3-4-17(15-26)22(28)25-23-27(12-13-31-2)20-10-7-18(24)14-21(20)32-23/h5-10,14,17H,3-4,11-13,15H2,1-2H3/b25-23-
InChIKeyKNRIWLQWZQXRGN-BZZOAKBMSA-N
XLogP3.32
TPSA80.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.61
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-(3-ethyl-6-fluoro-1,3-benzothiazol-2-ylidene)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 16863081
1-(4-fluorophenyl)sulfonyl-N-[6-methoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]piperidine-3-carboxamide
CID 16862073
N-[3-(2-methoxyethyl)-6-nitro-1,3-benzothiazol-2-ylidene]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 16863152
N-[6-acetamido-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide
CID 16862070
N-[3-(2-ethoxyethyl)-6-methyl-1,3-benzothiazol-2-ylidene]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 16863160
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-methoxy-1,3-benzothiazol-2-ylidene]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 16863172
N-[6-chloro-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 16863165
N-[3-(2-ethoxyethyl)-6-methylsulfanyl-1,3-benzothiazol-2-ylidene]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 16863367
N-[6-acetamido-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide
CID 44960759
1-(4-methoxyphenyl)sulfonyl-N-(6-methyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)piperidine-3-carboxamide
CID 16863244
N-[3-(2-methoxyethyl)-6-methyl-1,3-benzothiazol-2-ylidene]cyclopentanecarboxamide
CID 43937645

Frequently Asked Questions

What is the IUPAC name of N-[6-fluoro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide?
The IUPAC name of N-[6-fluoro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide (CID 16863150) is N-[6-fluoro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide.
What is the SMILES notation for N-[6-fluoro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide?
The canonical SMILES for N-[6-fluoro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide is COCCn1/c(=N/C(=O)C2CCCN(S(=O)(=O)c3ccc(C)cc3)C2)sc2cc(F)ccc21.
What is the InChIKey of N-[6-fluoro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide?
The InChIKey is KNRIWLQWZQXRGN-BZZOAKBMSA-N. The full InChI is InChI=1S/C23H26FN3O4S2/c1-16-5-8-19(9-6-16)33(29,30)26-11-3-4-17(15-26)22(28)25-23-27(12-13-31-2)20-10-7-18(24)14-21(20)32-23/h5-10,14,17H,3-4,11-13,15H2,1-2H3/b25-23-.
What are the key properties of N-[6-fluoro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide?
N-[6-fluoro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide has a molecular weight of 491.61 g/mol, XLogP of 3.32, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-fluoro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide is sourced from PubChem (CID 16863150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).