N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide

C21H22FN3O5S2 — CID 16861769

IUPACN-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide
SMILESCOc1cc2nc(NC(=O)C3CCCN(S(=O)(=O)c4ccc(F)cc4)C3)sc2cc1OC
InChIInChI=1S/C21H22FN3O5S2/c1-29-17-10-16-19(11-18(17)30-2)31-21(23-16)24-20(26)13-4-3-9-25(12-13)32(27,28)15-7-5-14(22)6-8-15/h5-8,10-11,13H,3-4,9,12H2,1-2H3,(H,23,24,26)
InChIKeyFWKSFUNUDGOWHL-UHFFFAOYSA-N
MW479.56 g/mol
LogP3.49
Rot. Bonds6

About N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide

N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide (PubChem CID 16861769) has the molecular formula C21H22FN3O5S2 and a molecular weight of 479.56 g/mol. Its IUPAC name is N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide.

Molecular Properties

Compound NameN-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide
PubChem CID16861769
Molecular FormulaC21H22FN3O5S2
Molecular Weight479.56 g/mol
Exact Mass479.10
IUPAC NameN-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide
SMILESCOc1cc2nc(NC(=O)C3CCCN(S(=O)(=O)c4ccc(F)cc4)C3)sc2cc1OC
InChIInChI=1S/C21H22FN3O5S2/c1-29-17-10-16-19(11-18(17)30-2)31-21(23-16)24-20(26)13-4-3-9-25(12-13)32(27,28)15-7-5-14(22)6-8-15/h5-8,10-11,13H,3-4,9,12H2,1-2H3,(H,23,24,26)
InChIKeyFWKSFUNUDGOWHL-UHFFFAOYSA-N
XLogP3.49
TPSA97.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.56
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(6-fluoro-1,3-benzothiazol-2-yl)-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide
CID 16828886
1-(benzenesulfonyl)-N-(6-fluoro-1,3-benzothiazol-2-yl)piperidine-3-carboxamide
CID 16828884
N-(6-bromo-1,3-benzothiazol-2-yl)-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide
CID 16862782
(3R)-N-(3,4-dimethoxyphenyl)-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide
CID 26690986
1-(4-methoxyphenyl)sulfonyl-N-(6-nitro-1,3-benzothiazol-2-yl)piperidine-3-carboxamide
CID 16862785
N-(4-methoxy-1,3-benzothiazol-2-yl)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 16829090
N-(2,4-dimethoxyphenyl)-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide
CID 3746097
(2R)-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide
CID 40858724
N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide
CID 16829248
1-(4-fluorophenyl)sulfonyl-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]piperidine-3-carboxamide
CID 16861454
1-(4-tert-butylphenyl)sulfonyl-N-[6-[(2,4-difluoro-3-methoxybenzoyl)amino]-1,3-benzothiazol-2-yl]piperidine-3-carboxamide
CID 172880286
1-(4-chlorobenzoyl)-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)piperidine-3-carboxamide
CID 24600025

Frequently Asked Questions

What is the IUPAC name of N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide?
The IUPAC name of N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide (CID 16861769) is N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide.
What is the SMILES notation for N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide?
The canonical SMILES for N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide is COc1cc2nc(NC(=O)C3CCCN(S(=O)(=O)c4ccc(F)cc4)C3)sc2cc1OC.
What is the InChIKey of N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide?
The InChIKey is FWKSFUNUDGOWHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN3O5S2/c1-29-17-10-16-19(11-18(17)30-2)31-21(23-16)24-20(26)13-4-3-9-25(12-13)32(27,28)15-7-5-14(22)6-8-15/h5-8,10-11,13H,3-4,9,12H2,1-2H3,(H,23,24,26).
What are the key properties of N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide?
N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide has a molecular weight of 479.56 g/mol, XLogP of 3.49, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide is sourced from PubChem (CID 16861769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).