[4-(5,7-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(3-ethylsulfanylphenyl)methanone

C22H25N3OS2 — CID 7578972

IUPAC[4-(5,7-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(3-ethylsulfanylphenyl)methanone
SMILESCCSc1cccc(C(=O)N2CCN(c3nc4cc(C)cc(C)c4s3)CC2)c1
InChIInChI=1S/C22H25N3OS2/c1-4-27-18-7-5-6-17(14-18)21(26)24-8-10-25(11-9-24)22-23-19-13-15(2)12-16(3)20(19)28-22/h5-7,12-14H,4,8-11H2,1-3H3
InChIKeyHNESYQDKDIPGDL-UHFFFAOYSA-N
MW411.60 g/mol
LogP4.99
Rot. Bonds4

About [4-(5,7-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(3-ethylsulfanylphenyl)methanone

[4-(5,7-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(3-ethylsulfanylphenyl)methanone (PubChem CID 7578972) has the molecular formula C22H25N3OS2 and a molecular weight of 411.60 g/mol. Its IUPAC name is [4-(5,7-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(3-ethylsulfanylphenyl)methanone.

Molecular Properties

Compound Name[4-(5,7-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(3-ethylsulfanylphenyl)methanone
PubChem CID7578972
Molecular FormulaC22H25N3OS2
Molecular Weight411.60 g/mol
Exact Mass411.14
IUPAC Name[4-(5,7-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(3-ethylsulfanylphenyl)methanone
SMILESCCSc1cccc(C(=O)N2CCN(c3nc4cc(C)cc(C)c4s3)CC2)c1
InChIInChI=1S/C22H25N3OS2/c1-4-27-18-7-5-6-17(14-18)21(26)24-8-10-25(11-9-24)22-23-19-13-15(2)12-16(3)20(19)28-22/h5-7,12-14H,4,8-11H2,1-3H3
InChIKeyHNESYQDKDIPGDL-UHFFFAOYSA-N
XLogP4.99
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.60
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-(5,7-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-ethylsulfanylphenyl)ethanone
CID 41139537
1-[3-[4-(5,7-dimethyl-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]phenyl]pyrrolidine-2,5-dione
CID 41116489
(4-ethylsulfanylphenyl)-[4-(6-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 7579353
[4-(5,7-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(furan-2-yl)methanone
CID 7539700
(2,3-dimethoxyphenyl)-[4-(5,7-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 7539764
[4-(5,7-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(1,2-oxazol-5-yl)methanone
CID 18587324
[4-(5,7-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(2-methyl-3-nitrophenyl)methanone
CID 43982621
1-[4-(5,7-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(2,4-dimethylphenyl)ethanone
CID 7597081
(3-chloro-1-benzothiophen-2-yl)-[4-(5,7-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 41116480
[4-(6-bromo-1,3-benzothiazol-2-yl)piperazin-1-yl]-(4-ethylsulfanylphenyl)methanone
CID 41044530
(3-bromophenyl)-[4-(4,6-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 41116534
[4-(5,7-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(4-morpholin-4-ylsulfonylphenyl)methanone
CID 41116470

Frequently Asked Questions

What is the IUPAC name of [4-(5,7-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(3-ethylsulfanylphenyl)methanone?
The IUPAC name of [4-(5,7-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(3-ethylsulfanylphenyl)methanone (CID 7578972) is [4-(5,7-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(3-ethylsulfanylphenyl)methanone.
What is the SMILES notation for [4-(5,7-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(3-ethylsulfanylphenyl)methanone?
The canonical SMILES for [4-(5,7-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(3-ethylsulfanylphenyl)methanone is CCSc1cccc(C(=O)N2CCN(c3nc4cc(C)cc(C)c4s3)CC2)c1.
What is the InChIKey of [4-(5,7-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(3-ethylsulfanylphenyl)methanone?
The InChIKey is HNESYQDKDIPGDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3OS2/c1-4-27-18-7-5-6-17(14-18)21(26)24-8-10-25(11-9-24)22-23-19-13-15(2)12-16(3)20(19)28-22/h5-7,12-14H,4,8-11H2,1-3H3.
What are the key properties of [4-(5,7-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(3-ethylsulfanylphenyl)methanone?
[4-(5,7-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(3-ethylsulfanylphenyl)methanone has a molecular weight of 411.60 g/mol, XLogP of 4.99, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(5,7-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(3-ethylsulfanylphenyl)methanone is sourced from PubChem (CID 7578972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).