[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-[3-(pyridin-2-ylsulfonylmethyl)phenyl]methanone

C24H21ClN4O3S2 — CID 158485149

IUPAC[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-[3-(pyridin-2-ylsulfonylmethyl)phenyl]methanone
SMILESO=C(c1cccc(CS(=O)(=O)c2ccccn2)c1)N1CCN(c2nc3ccc(Cl)cc3s2)CC1
InChIInChI=1S/C24H21ClN4O3S2/c25-19-7-8-20-21(15-19)33-24(27-20)29-12-10-28(11-13-29)23(30)18-5-3-4-17(14-18)16-34(31,32)22-6-1-2-9-26-22/h1-9,14-15H,10-13,16H2
InChIKeyHHZULNARIAWSOF-UHFFFAOYSA-N
MW513.04 g/mol
LogP4.28
Rot. Bonds5

About [4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-[3-(pyridin-2-ylsulfonylmethyl)phenyl]methanone

[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-[3-(pyridin-2-ylsulfonylmethyl)phenyl]methanone (PubChem CID 158485149) has the molecular formula C24H21ClN4O3S2 and a molecular weight of 513.04 g/mol. Its IUPAC name is [4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-[3-(pyridin-2-ylsulfonylmethyl)phenyl]methanone.

Molecular Properties

Compound Name[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-[3-(pyridin-2-ylsulfonylmethyl)phenyl]methanone
PubChem CID158485149
Molecular FormulaC24H21ClN4O3S2
Molecular Weight513.04 g/mol
Exact Mass512.07
IUPAC Name[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-[3-(pyridin-2-ylsulfonylmethyl)phenyl]methanone
SMILESO=C(c1cccc(CS(=O)(=O)c2ccccn2)c1)N1CCN(c2nc3ccc(Cl)cc3s2)CC1
InChIInChI=1S/C24H21ClN4O3S2/c25-19-7-8-20-21(15-19)33-24(27-20)29-12-10-28(11-13-29)23(30)18-5-3-4-17(14-18)16-34(31,32)22-6-1-2-9-26-22/h1-9,14-15H,10-13,16H2
InChIKeyHHZULNARIAWSOF-UHFFFAOYSA-N
XLogP4.28
TPSA83.47 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.04
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[4-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]phenyl]-phenylmethanone
CID 41115263
(3-chlorophenyl)-[4-(6-methylsulfonyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 25320248
[3-(methylsulfonylmethyl)phenyl]-[4-([1,3]thiazolo[5,4-b]pyridin-2-yl)piperazin-1-yl]methanone
CID 56535555
[4-(7-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-[2-(pyridin-2-ylsulfonylmethyl)phenyl]methanone
CID 153026073
[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-(3,4-dimethylphenyl)methanone
CID 7539079
[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-(4-methoxyphenyl)methanone
CID 7539068
[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-(3,4-dimethoxyphenyl)methanone
CID 7539074
[4-(6-chloro-1,3-benzothiazol-2-yl)-1,4-diazepan-1-yl]-(4-methylphenyl)methanone
CID 2747131
4-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-N,N-dimethylbenzenesulfonamide
CID 41115270
(5-bromofuran-2-yl)-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 43982259
1-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-chlorophenyl)sulfonylethanone
CID 41115377
[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-(4-morpholin-4-ylsulfonylphenyl)methanone
CID 41115268

Frequently Asked Questions

What is the IUPAC name of [4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-[3-(pyridin-2-ylsulfonylmethyl)phenyl]methanone?
The IUPAC name of [4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-[3-(pyridin-2-ylsulfonylmethyl)phenyl]methanone (CID 158485149) is [4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-[3-(pyridin-2-ylsulfonylmethyl)phenyl]methanone.
What is the SMILES notation for [4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-[3-(pyridin-2-ylsulfonylmethyl)phenyl]methanone?
The canonical SMILES for [4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-[3-(pyridin-2-ylsulfonylmethyl)phenyl]methanone is O=C(c1cccc(CS(=O)(=O)c2ccccn2)c1)N1CCN(c2nc3ccc(Cl)cc3s2)CC1.
What is the InChIKey of [4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-[3-(pyridin-2-ylsulfonylmethyl)phenyl]methanone?
The InChIKey is HHZULNARIAWSOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClN4O3S2/c25-19-7-8-20-21(15-19)33-24(27-20)29-12-10-28(11-13-29)23(30)18-5-3-4-17(14-18)16-34(31,32)22-6-1-2-9-26-22/h1-9,14-15H,10-13,16H2.
What are the key properties of [4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-[3-(pyridin-2-ylsulfonylmethyl)phenyl]methanone?
[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-[3-(pyridin-2-ylsulfonylmethyl)phenyl]methanone has a molecular weight of 513.04 g/mol, XLogP of 4.28, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-[3-(pyridin-2-ylsulfonylmethyl)phenyl]methanone is sourced from PubChem (CID 158485149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).