[4-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]phenyl]-phenylmethanone

C25H20ClN3O2S — CID 41115263

IUPAC[4-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]phenyl]-phenylmethanone
SMILESO=C(c1ccccc1)c1ccc(C(=O)N2CCN(c3nc4ccc(Cl)cc4s3)CC2)cc1
InChIInChI=1S/C25H20ClN3O2S/c26-20-10-11-21-22(16-20)32-25(27-21)29-14-12-28(13-15-29)24(31)19-8-6-18(7-9-19)23(30)17-4-2-1-3-5-17/h1-11,16H,12-15H2
InChIKeyVGJOXELTSKOPGT-UHFFFAOYSA-N
MW461.97 g/mol
LogP5.14
Rot. Bonds4

About [4-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]phenyl]-phenylmethanone

[4-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]phenyl]-phenylmethanone (PubChem CID 41115263) has the molecular formula C25H20ClN3O2S and a molecular weight of 461.97 g/mol. Its IUPAC name is [4-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]phenyl]-phenylmethanone.

Molecular Properties

Compound Name[4-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]phenyl]-phenylmethanone
PubChem CID41115263
Molecular FormulaC25H20ClN3O2S
Molecular Weight461.97 g/mol
Exact Mass461.10
IUPAC Name[4-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]phenyl]-phenylmethanone
SMILESO=C(c1ccccc1)c1ccc(C(=O)N2CCN(c3nc4ccc(Cl)cc4s3)CC2)cc1
InChIInChI=1S/C25H20ClN3O2S/c26-20-10-11-21-22(16-20)32-25(27-21)29-14-12-28(13-15-29)24(31)19-8-6-18(7-9-19)23(30)17-4-2-1-3-5-17/h1-11,16H,12-15H2
InChIKeyVGJOXELTSKOPGT-UHFFFAOYSA-N
XLogP5.14
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.97
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-(4-methoxyphenyl)methanone
CID 7539068
[4-[4-(5,6-dimethyl-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]phenyl]-phenylmethanone
CID 16874755
[4-(6-chloro-1,3-benzothiazol-2-yl)-1,4-diazepan-1-yl]-(4-methylphenyl)methanone
CID 2747131
[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-(3,4-dimethylphenyl)methanone
CID 7539079
[4-(6-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]-phenylmethanone
CID 7539111
4-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-N,N-dimethylbenzenesulfonamide
CID 41115270
[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-(3,4-dimethoxyphenyl)methanone
CID 7539074
ethane;[4-(6-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]-phenylmethanone
CID 157251546
[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-(4-morpholin-4-ylsulfonylphenyl)methanone
CID 41115268
3-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]chromen-2-one
CID 41115293
[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-[4-(2,6-dimethylmorpholin-4-yl)sulfonylphenyl]methanone
CID 43981699
(5-bromofuran-2-yl)-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 43982259

Frequently Asked Questions

What is the IUPAC name of [4-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]phenyl]-phenylmethanone?
The IUPAC name of [4-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]phenyl]-phenylmethanone (CID 41115263) is [4-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]phenyl]-phenylmethanone.
What is the SMILES notation for [4-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]phenyl]-phenylmethanone?
The canonical SMILES for [4-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]phenyl]-phenylmethanone is O=C(c1ccccc1)c1ccc(C(=O)N2CCN(c3nc4ccc(Cl)cc4s3)CC2)cc1.
What is the InChIKey of [4-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]phenyl]-phenylmethanone?
The InChIKey is VGJOXELTSKOPGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20ClN3O2S/c26-20-10-11-21-22(16-20)32-25(27-21)29-14-12-28(13-15-29)24(31)19-8-6-18(7-9-19)23(30)17-4-2-1-3-5-17/h1-11,16H,12-15H2.
What are the key properties of [4-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]phenyl]-phenylmethanone?
[4-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]phenyl]-phenylmethanone has a molecular weight of 461.97 g/mol, XLogP of 5.14, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]phenyl]-phenylmethanone is sourced from PubChem (CID 41115263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).