[4-[4-(5,6-dimethyl-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]phenyl]-phenylmethanone

C27H25N3O2S — CID 16874755

IUPAC[4-[4-(5,6-dimethyl-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]phenyl]-phenylmethanone
SMILESCc1cc2nc(N3CCN(C(=O)c4ccc(C(=O)c5ccccc5)cc4)CC3)sc2cc1C
InChIInChI=1S/C27H25N3O2S/c1-18-16-23-24(17-19(18)2)33-27(28-23)30-14-12-29(13-15-30)26(32)22-10-8-21(9-11-22)25(31)20-6-4-3-5-7-20/h3-11,16-17H,12-15H2,1-2H3
InChIKeyBMDXREDZXIUBHS-UHFFFAOYSA-N
MW455.58 g/mol
LogP5.11
Rot. Bonds4

About [4-[4-(5,6-dimethyl-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]phenyl]-phenylmethanone

[4-[4-(5,6-dimethyl-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]phenyl]-phenylmethanone (PubChem CID 16874755) has the molecular formula C27H25N3O2S and a molecular weight of 455.58 g/mol. Its IUPAC name is [4-[4-(5,6-dimethyl-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]phenyl]-phenylmethanone.

Molecular Properties

Compound Name[4-[4-(5,6-dimethyl-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]phenyl]-phenylmethanone
PubChem CID16874755
Molecular FormulaC27H25N3O2S
Molecular Weight455.58 g/mol
Exact Mass455.17
IUPAC Name[4-[4-(5,6-dimethyl-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]phenyl]-phenylmethanone
SMILESCc1cc2nc(N3CCN(C(=O)c4ccc(C(=O)c5ccccc5)cc4)CC3)sc2cc1C
InChIInChI=1S/C27H25N3O2S/c1-18-16-23-24(17-19(18)2)33-27(28-23)30-14-12-29(13-15-30)26(32)22-10-8-21(9-11-22)25(31)20-6-4-3-5-7-20/h3-11,16-17H,12-15H2,1-2H3
InChIKeyBMDXREDZXIUBHS-UHFFFAOYSA-N
XLogP5.11
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.58
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[4-(5,6-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(3,4-dimethylphenyl)methanone
CID 7615283
(4-tert-butylphenyl)-[4-(5,6-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 16874785
[4-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]phenyl]-phenylmethanone
CID 41115263
[4-(5,6-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(4-methylsulfanylphenyl)methanone
CID 7615328
[4-(5,6-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-[3-(trifluoromethyl)phenyl]methanone
CID 7615282
ethane;[4-(6-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]-phenylmethanone
CID 157251546
[4-(6-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]-phenylmethanone
CID 7539111
[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-(3,4-dimethylphenyl)methanone
CID 7539079
[4-(5,6-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-[4-(2,6-dimethylmorpholin-4-yl)sulfonylphenyl]methanone
CID 16874763
(3,4-dimethylphenyl)-[4-(6-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 7538926
N-butyl-4-[4-(5,6-dimethyl-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-N-ethylbenzenesulfonamide
CID 16874792
[4-(5,6-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-[4-(2-methylpiperidin-1-yl)sulfonylphenyl]methanone
CID 16874784

Frequently Asked Questions

What is the IUPAC name of [4-[4-(5,6-dimethyl-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]phenyl]-phenylmethanone?
The IUPAC name of [4-[4-(5,6-dimethyl-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]phenyl]-phenylmethanone (CID 16874755) is [4-[4-(5,6-dimethyl-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]phenyl]-phenylmethanone.
What is the SMILES notation for [4-[4-(5,6-dimethyl-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]phenyl]-phenylmethanone?
The canonical SMILES for [4-[4-(5,6-dimethyl-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]phenyl]-phenylmethanone is Cc1cc2nc(N3CCN(C(=O)c4ccc(C(=O)c5ccccc5)cc4)CC3)sc2cc1C.
What is the InChIKey of [4-[4-(5,6-dimethyl-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]phenyl]-phenylmethanone?
The InChIKey is BMDXREDZXIUBHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N3O2S/c1-18-16-23-24(17-19(18)2)33-27(28-23)30-14-12-29(13-15-30)26(32)22-10-8-21(9-11-22)25(31)20-6-4-3-5-7-20/h3-11,16-17H,12-15H2,1-2H3.
What are the key properties of [4-[4-(5,6-dimethyl-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]phenyl]-phenylmethanone?
[4-[4-(5,6-dimethyl-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]phenyl]-phenylmethanone has a molecular weight of 455.58 g/mol, XLogP of 5.11, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(5,6-dimethyl-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]phenyl]-phenylmethanone is sourced from PubChem (CID 16874755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).