N-(6-fluoro-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-1-thiophen-2-ylsulfonylpyrrolidine-2-carboxamide

C21H18FN3O4S3 — CID 44949199

IUPACN-(6-fluoro-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-1-thiophen-2-ylsulfonylpyrrolidine-2-carboxamide
SMILESO=C(C1CCCN1S(=O)(=O)c1cccs1)N(Cc1ccco1)c1nc2ccc(F)cc2s1
InChIInChI=1S/C21H18FN3O4S3/c22-14-7-8-16-18(12-14)31-21(23-16)24(13-15-4-2-10-29-15)20(26)17-5-1-9-25(17)32(27,28)19-6-3-11-30-19/h2-4,6-8,10-12,17H,1,5,9,13H2
InChIKeyJTOQXYCICYJTDJ-UHFFFAOYSA-N
MW491.59 g/mol
LogP4.48
Rot. Bonds6

About N-(6-fluoro-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-1-thiophen-2-ylsulfonylpyrrolidine-2-carboxamide

N-(6-fluoro-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-1-thiophen-2-ylsulfonylpyrrolidine-2-carboxamide (PubChem CID 44949199) has the molecular formula C21H18FN3O4S3 and a molecular weight of 491.59 g/mol. Its IUPAC name is N-(6-fluoro-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-1-thiophen-2-ylsulfonylpyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-(6-fluoro-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-1-thiophen-2-ylsulfonylpyrrolidine-2-carboxamide
PubChem CID44949199
Molecular FormulaC21H18FN3O4S3
Molecular Weight491.59 g/mol
Exact Mass491.04
IUPAC NameN-(6-fluoro-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-1-thiophen-2-ylsulfonylpyrrolidine-2-carboxamide
SMILESO=C(C1CCCN1S(=O)(=O)c1cccs1)N(Cc1ccco1)c1nc2ccc(F)cc2s1
InChIInChI=1S/C21H18FN3O4S3/c22-14-7-8-16-18(12-14)31-21(23-16)24(13-15-4-2-10-29-15)20(26)17-5-1-9-25(17)32(27,28)19-6-3-11-30-19/h2-4,6-8,10-12,17H,1,5,9,13H2
InChIKeyJTOQXYCICYJTDJ-UHFFFAOYSA-N
XLogP4.48
TPSA83.72 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.59
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

N-(1,3-benzothiazol-2-yl)-1-(4-fluorophenyl)sulfonyl-N-(furan-2-ylmethyl)pyrrolidine-2-carboxamide
CID 16925021
(2R)-N-(furan-2-ylmethyl)-N-(6-methyl-1,3-benzothiazol-2-yl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide
CID 40922745
N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-1-thiophen-2-ylsulfonylpiperidine-2-carboxamide
CID 16826586
N-(6-fluoro-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-1-(4-methylsulfanylphenyl)sulfonylpiperidine-4-carboxamide
CID 16935170
N-(furan-2-ylmethyl)-N-(5-methoxy-1,3-benzothiazol-2-yl)-1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carboxamide
CID 16925120
N-(6-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)-1-thiophen-2-ylsulfonylpiperidine-2-carboxamide
CID 16826561
N-(furan-2-ylmethyl)-N-(5-methoxy-1,3-benzothiazol-2-yl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide
CID 16924922
N-(6-methoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)-1-thiophen-2-ylsulfonylpiperidine-2-carboxamide
CID 16826563
(2S)-1-(5-chlorothiophen-2-yl)sulfonyl-N-(4-fluoro-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)piperidine-2-carboxamide
CID 98158030
4-[cyclohexyl(methyl)sulfamoyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)benzamide
CID 44949186
N-benzyl-N-(6-ethyl-1,3-benzothiazol-2-yl)-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide
CID 16827985
N-(furan-2-ylmethyl)-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide
CID 16939003

Frequently Asked Questions

What is the IUPAC name of N-(6-fluoro-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-1-thiophen-2-ylsulfonylpyrrolidine-2-carboxamide?
The IUPAC name of N-(6-fluoro-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-1-thiophen-2-ylsulfonylpyrrolidine-2-carboxamide (CID 44949199) is N-(6-fluoro-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-1-thiophen-2-ylsulfonylpyrrolidine-2-carboxamide.
What is the SMILES notation for N-(6-fluoro-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-1-thiophen-2-ylsulfonylpyrrolidine-2-carboxamide?
The canonical SMILES for N-(6-fluoro-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-1-thiophen-2-ylsulfonylpyrrolidine-2-carboxamide is O=C(C1CCCN1S(=O)(=O)c1cccs1)N(Cc1ccco1)c1nc2ccc(F)cc2s1.
What is the InChIKey of N-(6-fluoro-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-1-thiophen-2-ylsulfonylpyrrolidine-2-carboxamide?
The InChIKey is JTOQXYCICYJTDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FN3O4S3/c22-14-7-8-16-18(12-14)31-21(23-16)24(13-15-4-2-10-29-15)20(26)17-5-1-9-25(17)32(27,28)19-6-3-11-30-19/h2-4,6-8,10-12,17H,1,5,9,13H2.
What are the key properties of N-(6-fluoro-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-1-thiophen-2-ylsulfonylpyrrolidine-2-carboxamide?
N-(6-fluoro-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-1-thiophen-2-ylsulfonylpyrrolidine-2-carboxamide has a molecular weight of 491.59 g/mol, XLogP of 4.48, 6 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-thiophen-2-ylsulfonylpyrrolidine-2-carboxamide is sourced from PubChem (CID 44949199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).