[4-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-[1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]methanone

C23H24ClFN4O3S2 — CID 16923932

IUPAC[4-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-[1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]methanone
SMILESCc1c(Cl)ccc2sc(N3CCN(C(=O)C4CCCN4S(=O)(=O)c4ccc(F)cc4)CC3)nc12
InChIInChI=1S/C23H24ClFN4O3S2/c1-15-18(24)8-9-20-21(15)26-23(33-20)28-13-11-27(12-14-28)22(30)19-3-2-10-29(19)34(31,32)17-6-4-16(25)5-7-17/h4-9,19H,2-3,10-14H2,1H3
InChIKeyOPESLVDQQLWKQF-UHFFFAOYSA-N
MW523.06 g/mol
LogP3.90
Rot. Bonds4

About [4-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-[1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]methanone

[4-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-[1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]methanone (PubChem CID 16923932) has the molecular formula C23H24ClFN4O3S2 and a molecular weight of 523.06 g/mol. Its IUPAC name is [4-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-[1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]methanone.

Molecular Properties

Compound Name[4-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-[1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]methanone
PubChem CID16923932
Molecular FormulaC23H24ClFN4O3S2
Molecular Weight523.06 g/mol
Exact Mass522.10
IUPAC Name[4-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-[1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]methanone
SMILESCc1c(Cl)ccc2sc(N3CCN(C(=O)C4CCCN4S(=O)(=O)c4ccc(F)cc4)CC3)nc12
InChIInChI=1S/C23H24ClFN4O3S2/c1-15-18(24)8-9-20-21(15)26-23(33-20)28-13-11-27(12-14-28)22(30)19-3-2-10-29(19)34(31,32)17-6-4-16(25)5-7-17/h4-9,19H,2-3,10-14H2,1H3
InChIKeyOPESLVDQQLWKQF-UHFFFAOYSA-N
XLogP3.90
TPSA73.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.06
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[1-(4-chlorophenyl)sulfonylpyrrolidin-2-yl]-[4-(4-methylsulfanyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 16924152
[1-(4-chlorophenyl)sulfonylpyrrolidin-2-yl]-[4-(4,7-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 16924143
[1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-[4-(6-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 16923913
[1-(4-chlorophenyl)sulfonylpyrrolidin-2-yl]-[4-(4-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 16924135
1-[4-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-fluorophenyl)ethanone
CID 7597396
[4-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]methanone
CID 43988458
[4-(4,5-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-[(2S)-1-thiophen-2-ylsulfonylpyrrolidin-2-yl]methanone
CID 41398017
[1-(4-chlorophenyl)sulfonylpiperidin-3-yl]-[4-(4,5-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 16861832
[4-(4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(1-thiophen-2-ylsulfonylpyrrolidin-2-yl)methanone
CID 16803680
[1-(5-chlorothiophen-2-yl)sulfonylpyrrolidin-2-yl]-[4-(5,6-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 16874813
[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methanone
CID 24618166
[4-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(2-chlorophenyl)methanone
CID 7577748

Frequently Asked Questions

What is the IUPAC name of [4-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-[1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]methanone?
The IUPAC name of [4-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-[1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]methanone (CID 16923932) is [4-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-[1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]methanone.
What is the SMILES notation for [4-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-[1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]methanone?
The canonical SMILES for [4-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-[1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]methanone is Cc1c(Cl)ccc2sc(N3CCN(C(=O)C4CCCN4S(=O)(=O)c4ccc(F)cc4)CC3)nc12.
What is the InChIKey of [4-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-[1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]methanone?
The InChIKey is OPESLVDQQLWKQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClFN4O3S2/c1-15-18(24)8-9-20-21(15)26-23(33-20)28-13-11-27(12-14-28)22(30)19-3-2-10-29(19)34(31,32)17-6-4-16(25)5-7-17/h4-9,19H,2-3,10-14H2,1H3.
What are the key properties of [4-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-[1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]methanone?
[4-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-[1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]methanone has a molecular weight of 523.06 g/mol, XLogP of 3.90, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-[1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]methanone is sourced from PubChem (CID 16923932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).