N-(6-fluoro-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-1-(4-methylsulfanylphenyl)sulfonylpiperidine-4-carboxamide

C25H24FN3O4S3 — CID 16935170

IUPACN-(6-fluoro-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-1-(4-methylsulfanylphenyl)sulfonylpiperidine-4-carboxamide
SMILESCSc1ccc(S(=O)(=O)N2CCC(C(=O)N(Cc3ccco3)c3nc4ccc(F)cc4s3)CC2)cc1
InChIInChI=1S/C25H24FN3O4S3/c1-34-20-5-7-21(8-6-20)36(31,32)28-12-10-17(11-13-28)24(30)29(16-19-3-2-14-33-19)25-27-22-9-4-18(26)15-23(22)35-25/h2-9,14-15,17H,10-13,16H2,1H3
InChIKeyKQMOFUDQNKXURS-UHFFFAOYSA-N
MW545.68 g/mol
LogP5.38
Rot. Bonds7

About N-(6-fluoro-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-1-(4-methylsulfanylphenyl)sulfonylpiperidine-4-carboxamide

N-(6-fluoro-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-1-(4-methylsulfanylphenyl)sulfonylpiperidine-4-carboxamide (PubChem CID 16935170) has the molecular formula C25H24FN3O4S3 and a molecular weight of 545.68 g/mol. Its IUPAC name is N-(6-fluoro-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-1-(4-methylsulfanylphenyl)sulfonylpiperidine-4-carboxamide.

Molecular Properties

Compound NameN-(6-fluoro-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-1-(4-methylsulfanylphenyl)sulfonylpiperidine-4-carboxamide
PubChem CID16935170
Molecular FormulaC25H24FN3O4S3
Molecular Weight545.68 g/mol
Exact Mass545.09
IUPAC NameN-(6-fluoro-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-1-(4-methylsulfanylphenyl)sulfonylpiperidine-4-carboxamide
SMILESCSc1ccc(S(=O)(=O)N2CCC(C(=O)N(Cc3ccco3)c3nc4ccc(F)cc4s3)CC2)cc1
InChIInChI=1S/C25H24FN3O4S3/c1-34-20-5-7-21(8-6-20)36(31,32)28-12-10-17(11-13-28)24(30)29(16-19-3-2-14-33-19)25-27-22-9-4-18(26)15-23(22)35-25/h2-9,14-15,17H,10-13,16H2,1H3
InChIKeyKQMOFUDQNKXURS-UHFFFAOYSA-N
XLogP5.38
TPSA83.72 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.68
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

4-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)benzamide
CID 44949178
N-(6-fluoro-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-1-thiophen-2-ylsulfonylpyrrolidine-2-carboxamide
CID 44949199
(2R)-N-(furan-2-ylmethyl)-N-(6-methyl-1,3-benzothiazol-2-yl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide
CID 40922745
1-(benzenesulfonyl)-N-(furan-2-ylmethyl)-N-(6-methyl-1,3-benzothiazol-2-yl)piperidine-3-carboxamide
CID 16862703
N-(1,3-benzothiazol-2-yl)-1-(4-fluorophenyl)sulfonyl-N-(furan-2-ylmethyl)pyrrolidine-2-carboxamide
CID 16925021
4-[cyclohexyl(methyl)sulfamoyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)benzamide
CID 44949186
N-(6-ethyl-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-4-piperidin-1-ylsulfonylbenzamide
CID 30707028
3-(4-chlorophenyl)sulfonyl-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)propanamide
CID 30708070
4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)benzamide
CID 44949177
3-(4-chlorophenyl)sulfanyl-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)propanamide
CID 30708067
N-(6-fluoro-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-2,2-diphenylacetamide
CID 30707861
N-(6-fluoro-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-2-methylsulfonylbenzamide
CID 30708073

Frequently Asked Questions

What is the IUPAC name of N-(6-fluoro-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-1-(4-methylsulfanylphenyl)sulfonylpiperidine-4-carboxamide?
The IUPAC name of N-(6-fluoro-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-1-(4-methylsulfanylphenyl)sulfonylpiperidine-4-carboxamide (CID 16935170) is N-(6-fluoro-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-1-(4-methylsulfanylphenyl)sulfonylpiperidine-4-carboxamide.
What is the SMILES notation for N-(6-fluoro-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-1-(4-methylsulfanylphenyl)sulfonylpiperidine-4-carboxamide?
The canonical SMILES for N-(6-fluoro-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-1-(4-methylsulfanylphenyl)sulfonylpiperidine-4-carboxamide is CSc1ccc(S(=O)(=O)N2CCC(C(=O)N(Cc3ccco3)c3nc4ccc(F)cc4s3)CC2)cc1.
What is the InChIKey of N-(6-fluoro-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-1-(4-methylsulfanylphenyl)sulfonylpiperidine-4-carboxamide?
The InChIKey is KQMOFUDQNKXURS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24FN3O4S3/c1-34-20-5-7-21(8-6-20)36(31,32)28-12-10-17(11-13-28)24(30)29(16-19-3-2-14-33-19)25-27-22-9-4-18(26)15-23(22)35-25/h2-9,14-15,17H,10-13,16H2,1H3.
What are the key properties of N-(6-fluoro-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-1-(4-methylsulfanylphenyl)sulfonylpiperidine-4-carboxamide?
N-(6-fluoro-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-1-(4-methylsulfanylphenyl)sulfonylpiperidine-4-carboxamide has a molecular weight of 545.68 g/mol, XLogP of 5.38, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-fluoro-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-1-(4-methylsulfanylphenyl)sulfonylpiperidine-4-carboxamide is sourced from PubChem (CID 16935170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).