1-(4-fluorophenyl)sulfonyl-N-(6-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)piperidine-3-carboxamide

C21H22FN3O4S2 — CID 16861661

IUPAC1-(4-fluorophenyl)sulfonyl-N-(6-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)piperidine-3-carboxamide
SMILESCOc1ccc2c(c1)s/c(=N\C(=O)C1CCCN(S(=O)(=O)c3ccc(F)cc3)C1)n2C
InChIInChI=1S/C21H22FN3O4S2/c1-24-18-10-7-16(29-2)12-19(18)30-21(24)23-20(26)14-4-3-11-25(13-14)31(27,28)17-8-5-15(22)6-9-17/h5-10,12,14H,3-4,11,13H2,1-2H3/b23-21-
InChIKeyMYAZXUBOKKHELT-LNVKXUELSA-N
MW463.56 g/mol
LogP2.92
Rot. Bonds4

About 1-(4-fluorophenyl)sulfonyl-N-(6-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)piperidine-3-carboxamide

1-(4-fluorophenyl)sulfonyl-N-(6-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)piperidine-3-carboxamide (PubChem CID 16861661) has the molecular formula C21H22FN3O4S2 and a molecular weight of 463.56 g/mol. Its IUPAC name is 1-(4-fluorophenyl)sulfonyl-N-(6-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)piperidine-3-carboxamide.

Molecular Properties

Compound Name1-(4-fluorophenyl)sulfonyl-N-(6-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)piperidine-3-carboxamide
PubChem CID16861661
Molecular FormulaC21H22FN3O4S2
Molecular Weight463.56 g/mol
Exact Mass463.10
IUPAC Name1-(4-fluorophenyl)sulfonyl-N-(6-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)piperidine-3-carboxamide
SMILESCOc1ccc2c(c1)s/c(=N\C(=O)C1CCCN(S(=O)(=O)c3ccc(F)cc3)C1)n2C
InChIInChI=1S/C21H22FN3O4S2/c1-24-18-10-7-16(29-2)12-19(18)30-21(24)23-20(26)14-4-3-11-25(13-14)31(27,28)17-8-5-15(22)6-9-17/h5-10,12,14H,3-4,11,13H2,1-2H3/b23-21-
InChIKeyMYAZXUBOKKHELT-LNVKXUELSA-N
XLogP2.92
TPSA80.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.56
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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-bromo-3-methyl-1,3-benzothiazol-2-ylidene)-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide
CID 16863046
1-(4-chlorophenyl)sulfonyl-N-(6-ethoxy-3-methyl-1,3-benzothiazol-2-ylidene)piperidine-3-carboxamide
CID 16861910
N-(6-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-1-(4-methylsulfonylphenyl)sulfonylpiperidine-4-carboxamide
CID 16934498
1-(4-fluorophenyl)sulfonyl-N-(4-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)piperidine-3-carboxamide
CID 16861616
N-(6-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)-1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carboxamide
CID 16924554
N-(6-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-4-[(3S)-3-methylpiperidin-1-yl]sulfonylbenzamide
CID 2057492
N-[3-(2-ethoxyethyl)-6-methoxy-1,3-benzothiazol-2-ylidene]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 16863172
1-(4-methoxyphenyl)sulfonyl-N-(3,4,5-trimethyl-1,3-benzothiazol-2-ylidene)piperidine-3-carboxamide
CID 16863086
N-[6-fluoro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 16863150
methyl 2-[1-(4-fluorophenyl)sulfonylpiperidine-3-carbonyl]imino-3-(2-methoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate
CID 16862119
1-(4-methoxyphenyl)sulfonyl-N-(6-methyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)piperidine-3-carboxamide
CID 16863244

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)sulfonyl-N-(6-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)piperidine-3-carboxamide?
The IUPAC name of 1-(4-fluorophenyl)sulfonyl-N-(6-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)piperidine-3-carboxamide (CID 16861661) is 1-(4-fluorophenyl)sulfonyl-N-(6-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)piperidine-3-carboxamide.
What is the SMILES notation for 1-(4-fluorophenyl)sulfonyl-N-(6-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)piperidine-3-carboxamide?
The canonical SMILES for 1-(4-fluorophenyl)sulfonyl-N-(6-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)piperidine-3-carboxamide is COc1ccc2c(c1)s/c(=N\C(=O)C1CCCN(S(=O)(=O)c3ccc(F)cc3)C1)n2C.
What is the InChIKey of 1-(4-fluorophenyl)sulfonyl-N-(6-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)piperidine-3-carboxamide?
The InChIKey is MYAZXUBOKKHELT-LNVKXUELSA-N. The full InChI is InChI=1S/C21H22FN3O4S2/c1-24-18-10-7-16(29-2)12-19(18)30-21(24)23-20(26)14-4-3-11-25(13-14)31(27,28)17-8-5-15(22)6-9-17/h5-10,12,14H,3-4,11,13H2,1-2H3/b23-21-.
What are the key properties of 1-(4-fluorophenyl)sulfonyl-N-(6-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)piperidine-3-carboxamide?
1-(4-fluorophenyl)sulfonyl-N-(6-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)piperidine-3-carboxamide has a molecular weight of 463.56 g/mol, XLogP of 2.92, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)sulfonyl-N-(6-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)piperidine-3-carboxamide is sourced from PubChem (CID 16861661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).