[4-(4-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]-(4-pyrrolidin-1-ylsulfonylphenyl)methanone

C22H23FN4O3S2 — CID 26843268

IUPAC[4-(4-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]-(4-pyrrolidin-1-ylsulfonylphenyl)methanone
SMILESO=C(c1ccc(S(=O)(=O)N2CCCC2)cc1)N1CCN(c2nc3c(F)cccc3s2)CC1
InChIInChI=1S/C22H23FN4O3S2/c23-18-4-3-5-19-20(18)24-22(31-19)26-14-12-25(13-15-26)21(28)16-6-8-17(9-7-16)32(29,30)27-10-1-2-11-27/h3-9H,1-2,10-15H2
InChIKeyDJMOSKDEIQGNDC-UHFFFAOYSA-N
MW474.58 g/mol
LogP3.18
Rot. Bonds4

About [4-(4-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]-(4-pyrrolidin-1-ylsulfonylphenyl)methanone

[4-(4-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]-(4-pyrrolidin-1-ylsulfonylphenyl)methanone (PubChem CID 26843268) has the molecular formula C22H23FN4O3S2 and a molecular weight of 474.58 g/mol. Its IUPAC name is [4-(4-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]-(4-pyrrolidin-1-ylsulfonylphenyl)methanone.

Molecular Properties

Compound Name[4-(4-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]-(4-pyrrolidin-1-ylsulfonylphenyl)methanone
PubChem CID26843268
Molecular FormulaC22H23FN4O3S2
Molecular Weight474.58 g/mol
Exact Mass474.12
IUPAC Name[4-(4-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]-(4-pyrrolidin-1-ylsulfonylphenyl)methanone
SMILESO=C(c1ccc(S(=O)(=O)N2CCCC2)cc1)N1CCN(c2nc3c(F)cccc3s2)CC1
InChIInChI=1S/C22H23FN4O3S2/c23-18-4-3-5-19-20(18)24-22(31-19)26-14-12-25(13-15-26)21(28)16-6-8-17(9-7-16)32(29,30)27-10-1-2-11-27/h3-9H,1-2,10-15H2
InChIKeyDJMOSKDEIQGNDC-UHFFFAOYSA-N
XLogP3.18
TPSA73.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.58
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[4-(azepan-1-ylsulfonyl)phenyl]-[4-(4,6-difluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 41116409
[4-(azepan-1-ylsulfonyl)phenyl]-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 23741645
N-cyclohexyl-4-[4-(4-fluoro-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-N-methylbenzenesulfonamide
CID 43981887
[1-(4-chlorophenyl)sulfonylpiperidin-3-yl]-[4-(4-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 16861814
[4-(azepan-1-ylsulfonyl)phenyl]-[4-(4,5-dimethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 43982050
(2-chlorophenyl)-[4-(4-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 7539567
[4-(azepan-1-ylsulfonyl)phenyl]-[4-(6-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 16830075
[4-(4-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]-(4-propan-2-yloxyphenyl)methanone
CID 7539613
ethyl 4-[4-[4-(4-ethyl-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]phenyl]sulfonylpiperazine-1-carboxylate
CID 43981810
[4-(6-bromo-1,3-benzothiazol-2-yl)piperazin-1-yl]-(4-piperidin-1-ylsulfonylphenyl)methanone
CID 43981732
[4-(4-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]-(3-methylphenyl)methanone
CID 7539565
1-[4-(4-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethanone
CID 7539562

Frequently Asked Questions

What is the IUPAC name of [4-(4-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]-(4-pyrrolidin-1-ylsulfonylphenyl)methanone?
The IUPAC name of [4-(4-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]-(4-pyrrolidin-1-ylsulfonylphenyl)methanone (CID 26843268) is [4-(4-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]-(4-pyrrolidin-1-ylsulfonylphenyl)methanone.
What is the SMILES notation for [4-(4-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]-(4-pyrrolidin-1-ylsulfonylphenyl)methanone?
The canonical SMILES for [4-(4-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]-(4-pyrrolidin-1-ylsulfonylphenyl)methanone is O=C(c1ccc(S(=O)(=O)N2CCCC2)cc1)N1CCN(c2nc3c(F)cccc3s2)CC1.
What is the InChIKey of [4-(4-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]-(4-pyrrolidin-1-ylsulfonylphenyl)methanone?
The InChIKey is DJMOSKDEIQGNDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN4O3S2/c23-18-4-3-5-19-20(18)24-22(31-19)26-14-12-25(13-15-26)21(28)16-6-8-17(9-7-16)32(29,30)27-10-1-2-11-27/h3-9H,1-2,10-15H2.
What are the key properties of [4-(4-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]-(4-pyrrolidin-1-ylsulfonylphenyl)methanone?
[4-(4-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]-(4-pyrrolidin-1-ylsulfonylphenyl)methanone has a molecular weight of 474.58 g/mol, XLogP of 3.18, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]-(4-pyrrolidin-1-ylsulfonylphenyl)methanone is sourced from PubChem (CID 26843268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).