(4-ethylsulfanylphenyl)-[4-(6-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone

C21H23N3OS2 — CID 7579353

IUPAC(4-ethylsulfanylphenyl)-[4-(6-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
SMILESCCSc1ccc(C(=O)N2CCN(c3nc4ccc(C)cc4s3)CC2)cc1
InChIInChI=1S/C21H23N3OS2/c1-3-26-17-7-5-16(6-8-17)20(25)23-10-12-24(13-11-23)21-22-18-9-4-15(2)14-19(18)27-21/h4-9,14H,3,10-13H2,1-2H3
InChIKeyPKIRLTWHZDKPFQ-UHFFFAOYSA-N
MW397.57 g/mol
LogP4.68
Rot. Bonds4

About (4-ethylsulfanylphenyl)-[4-(6-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone

(4-ethylsulfanylphenyl)-[4-(6-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone (PubChem CID 7579353) has the molecular formula C21H23N3OS2 and a molecular weight of 397.57 g/mol. Its IUPAC name is (4-ethylsulfanylphenyl)-[4-(6-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name(4-ethylsulfanylphenyl)-[4-(6-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
PubChem CID7579353
Molecular FormulaC21H23N3OS2
Molecular Weight397.57 g/mol
Exact Mass397.13
IUPAC Name(4-ethylsulfanylphenyl)-[4-(6-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
SMILESCCSc1ccc(C(=O)N2CCN(c3nc4ccc(C)cc4s3)CC2)cc1
InChIInChI=1S/C21H23N3OS2/c1-3-26-17-7-5-16(6-8-17)20(25)23-10-12-24(13-11-23)21-22-18-9-4-15(2)14-19(18)27-21/h4-9,14H,3,10-13H2,1-2H3
InChIKeyPKIRLTWHZDKPFQ-UHFFFAOYSA-N
XLogP4.68
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.57
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[4-(6-bromo-1,3-benzothiazol-2-yl)piperazin-1-yl]-(4-ethylsulfanylphenyl)methanone
CID 41044530
(4-ethylsulfanylphenyl)-[4-(6-nitro-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 18577048
2,1,3-benzothiadiazol-5-yl-[4-(6-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 121083114
[4-(6-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(1-methylpyrazol-4-yl)methanone
CID 172903276
1,3-benzothiazol-6-yl-[4-(6-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 7538890
[4-(6-chloro-1,3-benzothiazol-2-yl)-1,4-diazepan-1-yl]-(4-methylphenyl)methanone
CID 2747131
[4-(azepan-1-ylsulfonyl)phenyl]-[4-(6-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 16830075
1-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-methylphenyl)sulfanylethanone
CID 7539109
[4-(5,6-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(4-methylsulfanylphenyl)methanone
CID 7615328
(3,4-dimethylphenyl)-[4-(6-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 7538926
[4-(4-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-(4-ethylsulfanylphenyl)methanone
CID 41044532
[4-(5,7-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(3-ethylsulfanylphenyl)methanone
CID 7578972

Frequently Asked Questions

What is the IUPAC name of (4-ethylsulfanylphenyl)-[4-(6-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone?
The IUPAC name of (4-ethylsulfanylphenyl)-[4-(6-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone (CID 7579353) is (4-ethylsulfanylphenyl)-[4-(6-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone.
What is the SMILES notation for (4-ethylsulfanylphenyl)-[4-(6-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone?
The canonical SMILES for (4-ethylsulfanylphenyl)-[4-(6-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone is CCSc1ccc(C(=O)N2CCN(c3nc4ccc(C)cc4s3)CC2)cc1.
What is the InChIKey of (4-ethylsulfanylphenyl)-[4-(6-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone?
The InChIKey is PKIRLTWHZDKPFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3OS2/c1-3-26-17-7-5-16(6-8-17)20(25)23-10-12-24(13-11-23)21-22-18-9-4-15(2)14-19(18)27-21/h4-9,14H,3,10-13H2,1-2H3.
What are the key properties of (4-ethylsulfanylphenyl)-[4-(6-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone?
(4-ethylsulfanylphenyl)-[4-(6-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone has a molecular weight of 397.57 g/mol, XLogP of 4.68, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethylsulfanylphenyl)-[4-(6-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone is sourced from PubChem (CID 7579353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).