[4-(5,6-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(4-methylsulfanylphenyl)methanone

C21H23N3OS2 — CID 7615328

IUPAC[4-(5,6-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(4-methylsulfanylphenyl)methanone
SMILESCSc1ccc(C(=O)N2CCN(c3nc4cc(C)c(C)cc4s3)CC2)cc1
InChIInChI=1S/C21H23N3OS2/c1-14-12-18-19(13-15(14)2)27-21(22-18)24-10-8-23(9-11-24)20(25)16-4-6-17(26-3)7-5-16/h4-7,12-13H,8-11H2,1-3H3
InChIKeyPYWJIYRSSDGZKY-UHFFFAOYSA-N
MW397.57 g/mol
LogP4.60
Rot. Bonds3

About [4-(5,6-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(4-methylsulfanylphenyl)methanone

[4-(5,6-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(4-methylsulfanylphenyl)methanone (PubChem CID 7615328) has the molecular formula C21H23N3OS2 and a molecular weight of 397.57 g/mol. Its IUPAC name is [4-(5,6-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(4-methylsulfanylphenyl)methanone.

Molecular Properties

Compound Name[4-(5,6-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(4-methylsulfanylphenyl)methanone
PubChem CID7615328
Molecular FormulaC21H23N3OS2
Molecular Weight397.57 g/mol
Exact Mass397.13
IUPAC Name[4-(5,6-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(4-methylsulfanylphenyl)methanone
SMILESCSc1ccc(C(=O)N2CCN(c3nc4cc(C)c(C)cc4s3)CC2)cc1
InChIInChI=1S/C21H23N3OS2/c1-14-12-18-19(13-15(14)2)27-21(22-18)24-10-8-23(9-11-24)20(25)16-4-6-17(26-3)7-5-16/h4-7,12-13H,8-11H2,1-3H3
InChIKeyPYWJIYRSSDGZKY-UHFFFAOYSA-N
XLogP4.60
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.57
LogP ≤ 54.60
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-(5,6-dimethyl-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]phenyl]-phenylmethanone
CID 16874755
(4-methylsulfanylphenyl)-[4-(6-methylsulfonyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 25320514
[4-(6-methylsulfanyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(4-propan-2-ylsulfonylphenyl)methanone
CID 25320219
(3-fluorophenyl)-[4-(6-methylsulfanyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 8702667
(4-ethylsulfanylphenyl)-[4-(6-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 7579353
(3-bromophenyl)-[4-(6-methylsulfanyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 25319983
[4-(5,6-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-[3-(trifluoromethyl)phenyl]methanone
CID 7615282
[4-(5,6-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-[4-(2,6-dimethylmorpholin-4-yl)sulfonylphenyl]methanone
CID 16874763
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-(5,6-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(4-methylsulfanylphenyl)methanone?
The IUPAC name of [4-(5,6-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(4-methylsulfanylphenyl)methanone (CID 7615328) is [4-(5,6-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(4-methylsulfanylphenyl)methanone.
What is the SMILES notation for [4-(5,6-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(4-methylsulfanylphenyl)methanone?
The canonical SMILES for [4-(5,6-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(4-methylsulfanylphenyl)methanone is CSc1ccc(C(=O)N2CCN(c3nc4cc(C)c(C)cc4s3)CC2)cc1.
What is the InChIKey of [4-(5,6-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(4-methylsulfanylphenyl)methanone?
The InChIKey is PYWJIYRSSDGZKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3OS2/c1-14-12-18-19(13-15(14)2)27-21(22-18)24-10-8-23(9-11-24)20(25)16-4-6-17(26-3)7-5-16/h4-7,12-13H,8-11H2,1-3H3.
What are the key properties of [4-(5,6-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(4-methylsulfanylphenyl)methanone?
[4-(5,6-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(4-methylsulfanylphenyl)methanone has a molecular weight of 397.57 g/mol, XLogP of 4.60, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(5,6-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(4-methylsulfanylphenyl)methanone is sourced from PubChem (CID 7615328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).