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

C22H25N3OS2 — CID 7578593

IUPAC[4-(4,6-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(2-ethylsulfanylphenyl)methanone
SMILESCCSc1ccccc1C(=O)N1CCN(c2nc3c(C)cc(C)cc3s2)CC1
InChIInChI=1S/C22H25N3OS2/c1-4-27-18-8-6-5-7-17(18)21(26)24-9-11-25(12-10-24)22-23-20-16(3)13-15(2)14-19(20)28-22/h5-8,13-14H,4,9-12H2,1-3H3
InChIKeyFVWNVCVKVCSPNI-UHFFFAOYSA-N
MW411.60 g/mol
LogP4.99
Rot. Bonds4

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

[4-(4,6-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(2-ethylsulfanylphenyl)methanone (PubChem CID 7578593) has the molecular formula C22H25N3OS2 and a molecular weight of 411.60 g/mol. Its IUPAC name is [4-(4,6-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(2-ethylsulfanylphenyl)methanone.

Molecular Properties

Compound Name[4-(4,6-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(2-ethylsulfanylphenyl)methanone
PubChem CID7578593
Molecular FormulaC22H25N3OS2
Molecular Weight411.60 g/mol
Exact Mass411.14
IUPAC Name[4-(4,6-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(2-ethylsulfanylphenyl)methanone
SMILESCCSc1ccccc1C(=O)N1CCN(c2nc3c(C)cc(C)cc3s2)CC1
InChIInChI=1S/C22H25N3OS2/c1-4-27-18-8-6-5-7-17(18)21(26)24-9-11-25(12-10-24)22-23-20-16(3)13-15(2)14-19(20)28-22/h5-8,13-14H,4,9-12H2,1-3H3
InChIKeyFVWNVCVKVCSPNI-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

[4-(4,6-difluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]-(2-ethylsulfanylphenyl)methanone
CID 41028399
[4-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(2-ethylsulfanylphenyl)methanone
CID 41028400
(2-ethylsulfanylphenyl)-[4-(4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 7578587
[4-(4,7-dimethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-(2-ethylsulfanylphenyl)methanone
CID 42524379
(3-bromophenyl)-[4-(4,6-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 41116534
1-[4-(4,6-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-methylpropan-1-one
CID 7539819
2-[4-(4,6-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-4,6-dimethyl-1,3-benzothiazole
CID 16941699
[4-(4,6-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(4-propylthiadiazol-5-yl)methanone
CID 121083247
S-[2-[4-(4,6-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-oxoethyl] ethanethioate
CID 16949247
[4-(dimethylamino)phenyl]-[4-(4,6-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 7539838
2-[2-[4-(4,6-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-oxoethyl]isoindole-1,3-dione
CID 41116552
1-[4-(4,6-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-3-(4-methylphenyl)sulfanylpropan-1-one
CID 7539873

Frequently Asked Questions

What is the IUPAC name of [4-(4,6-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(2-ethylsulfanylphenyl)methanone?
The IUPAC name of [4-(4,6-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(2-ethylsulfanylphenyl)methanone (CID 7578593) is [4-(4,6-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(2-ethylsulfanylphenyl)methanone.
What is the SMILES notation for [4-(4,6-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(2-ethylsulfanylphenyl)methanone?
The canonical SMILES for [4-(4,6-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(2-ethylsulfanylphenyl)methanone is CCSc1ccccc1C(=O)N1CCN(c2nc3c(C)cc(C)cc3s2)CC1.
What is the InChIKey of [4-(4,6-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(2-ethylsulfanylphenyl)methanone?
The InChIKey is FVWNVCVKVCSPNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3OS2/c1-4-27-18-8-6-5-7-17(18)21(26)24-9-11-25(12-10-24)22-23-20-16(3)13-15(2)14-19(20)28-22/h5-8,13-14H,4,9-12H2,1-3H3.
What are the key properties of [4-(4,6-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(2-ethylsulfanylphenyl)methanone?
[4-(4,6-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(2-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-(4,6-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(2-ethylsulfanylphenyl)methanone is sourced from PubChem (CID 7578593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).