1-[4-[3-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]phenyl]sulfonylpiperazin-1-yl]ethanone

C24H26N4O4S2 — CID 41409836

IUPAC1-[4-[3-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]phenyl]sulfonylpiperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(S(=O)(=O)c2cccc(C(=O)N3CCC[C@@H]3c3nc4ccccc4s3)c2)CC1
InChIInChI=1S/C24H26N4O4S2/c1-17(29)26-12-14-27(15-13-26)34(31,32)19-7-4-6-18(16-19)24(30)28-11-5-9-21(28)23-25-20-8-2-3-10-22(20)33-23/h2-4,6-8,10,16,21H,5,9,11-15H2,1H3/t21-/m1/s1
InChIKeyHBFKYWHQWITMML-OAQYLSRUSA-N
MW498.63 g/mol
LogP3.13
Rot. Bonds4

About 1-[4-[3-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]phenyl]sulfonylpiperazin-1-yl]ethanone

1-[4-[3-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]phenyl]sulfonylpiperazin-1-yl]ethanone (PubChem CID 41409836) has the molecular formula C24H26N4O4S2 and a molecular weight of 498.63 g/mol. Its IUPAC name is 1-[4-[3-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]phenyl]sulfonylpiperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[3-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]phenyl]sulfonylpiperazin-1-yl]ethanone
PubChem CID41409836
Molecular FormulaC24H26N4O4S2
Molecular Weight498.63 g/mol
Exact Mass498.14
IUPAC Name1-[4-[3-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]phenyl]sulfonylpiperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(S(=O)(=O)c2cccc(C(=O)N3CCC[C@@H]3c3nc4ccccc4s3)c2)CC1
InChIInChI=1S/C24H26N4O4S2/c1-17(29)26-12-14-27(15-13-26)34(31,32)19-7-4-6-18(16-19)24(30)28-11-5-9-21(28)23-25-20-8-2-3-10-22(20)33-23/h2-4,6-8,10,16,21H,5,9,11-15H2,1H3/t21-/m1/s1
InChIKeyHBFKYWHQWITMML-OAQYLSRUSA-N
XLogP3.13
TPSA90.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.63
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[3-(azepan-1-ylsulfonyl)phenyl]-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methanone
CID 55329362
3-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]-N,N-dimethylbenzenesulfonamide
CID 41312600
3-[2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]-N,N-diethylbenzenesulfonamide
CID 42990017
N-[3-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]phenyl]benzenesulfonamide
CID 40954193
[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonylphenyl]methanone
CID 26729521
[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-(3-nitrophenyl)methanone
CID 51143361
[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-(4-fluoro-3-morpholin-4-ylsulfonylphenyl)methanone
CID 25439702
N-[4-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]phenyl]benzenesulfonamide
CID 40973540
[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-pyridin-4-ylmethanone
CID 51143363
[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-[3-(tetrazol-1-yl)phenyl]methanone
CID 41133959
4-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]-N,N-diethylbenzenesulfonamide
CID 26665047
5-[2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]-1,3-dihydrobenzimidazol-2-one
CID 102556002

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]phenyl]sulfonylpiperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[3-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]phenyl]sulfonylpiperazin-1-yl]ethanone (CID 41409836) is 1-[4-[3-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]phenyl]sulfonylpiperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[3-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]phenyl]sulfonylpiperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[3-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]phenyl]sulfonylpiperazin-1-yl]ethanone is CC(=O)N1CCN(S(=O)(=O)c2cccc(C(=O)N3CCC[C@@H]3c3nc4ccccc4s3)c2)CC1.
What is the InChIKey of 1-[4-[3-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]phenyl]sulfonylpiperazin-1-yl]ethanone?
The InChIKey is HBFKYWHQWITMML-OAQYLSRUSA-N. The full InChI is InChI=1S/C24H26N4O4S2/c1-17(29)26-12-14-27(15-13-26)34(31,32)19-7-4-6-18(16-19)24(30)28-11-5-9-21(28)23-25-20-8-2-3-10-22(20)33-23/h2-4,6-8,10,16,21H,5,9,11-15H2,1H3/t21-/m1/s1.
What are the key properties of 1-[4-[3-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]phenyl]sulfonylpiperazin-1-yl]ethanone?
1-[4-[3-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]phenyl]sulfonylpiperazin-1-yl]ethanone has a molecular weight of 498.63 g/mol, XLogP of 3.13, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]phenyl]sulfonylpiperazin-1-yl]ethanone is sourced from PubChem (CID 41409836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).