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

C22H25N3O3S2 — CID 42524379

IUPAC[4-(4,7-dimethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-(2-ethylsulfanylphenyl)methanone
SMILESCCSc1ccccc1C(=O)N1CCN(c2nc3c(OC)ccc(OC)c3s2)CC1
InChIInChI=1S/C22H25N3O3S2/c1-4-29-18-8-6-5-7-15(18)21(26)24-11-13-25(14-12-24)22-23-19-16(27-2)9-10-17(28-3)20(19)30-22/h5-10H,4,11-14H2,1-3H3
InChIKeyROAWUZREBLYLLB-UHFFFAOYSA-N
MW443.59 g/mol
LogP4.39
Rot. Bonds6

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

[4-(4,7-dimethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-(2-ethylsulfanylphenyl)methanone (PubChem CID 42524379) has the molecular formula C22H25N3O3S2 and a molecular weight of 443.59 g/mol. Its IUPAC name is [4-(4,7-dimethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-(2-ethylsulfanylphenyl)methanone.

Molecular Properties

Compound Name[4-(4,7-dimethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-(2-ethylsulfanylphenyl)methanone
PubChem CID42524379
Molecular FormulaC22H25N3O3S2
Molecular Weight443.59 g/mol
Exact Mass443.13
IUPAC Name[4-(4,7-dimethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-(2-ethylsulfanylphenyl)methanone
SMILESCCSc1ccccc1C(=O)N1CCN(c2nc3c(OC)ccc(OC)c3s2)CC1
InChIInChI=1S/C22H25N3O3S2/c1-4-29-18-8-6-5-7-15(18)21(26)24-11-13-25(14-12-24)22-23-19-16(27-2)9-10-17(28-3)20(19)30-22/h5-10H,4,11-14H2,1-3H3
InChIKeyROAWUZREBLYLLB-UHFFFAOYSA-N
XLogP4.39
TPSA54.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.59
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

(2-ethylsulfanylphenyl)-[4-(4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 7578587
[4-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(2-ethylsulfanylphenyl)methanone
CID 41028400
[4-(4,6-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(2-ethylsulfanylphenyl)methanone
CID 7578593
[4-(4,6-difluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]-(2-ethylsulfanylphenyl)methanone
CID 41028399
(2-iodophenyl)-[4-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 41116780
[4-(4,7-dimethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-(2,4-dimethoxyphenyl)methanone
CID 41116667
[4-(4,7-dimethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-(5-phenyl-1,2-oxazol-3-yl)methanone
CID 43983296
(2,5-dichlorothiophen-3-yl)-[4-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 41116764
(2-ethylsulfonylphenyl)-[4-(4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 41028536
[4-(4,7-dimethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-[4-(dimethylamino)phenyl]methanone
CID 41006380
[4-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-(3-methoxy-1-methylpyrazol-4-yl)methanone
CID 43994856
(E)-1-[4-(4,7-dimethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-3-phenylprop-2-en-1-one
CID 7540089

Frequently Asked Questions

What is the IUPAC name of [4-(4,7-dimethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-(2-ethylsulfanylphenyl)methanone?
The IUPAC name of [4-(4,7-dimethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-(2-ethylsulfanylphenyl)methanone (CID 42524379) is [4-(4,7-dimethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-(2-ethylsulfanylphenyl)methanone.
What is the SMILES notation for [4-(4,7-dimethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-(2-ethylsulfanylphenyl)methanone?
The canonical SMILES for [4-(4,7-dimethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-(2-ethylsulfanylphenyl)methanone is CCSc1ccccc1C(=O)N1CCN(c2nc3c(OC)ccc(OC)c3s2)CC1.
What is the InChIKey of [4-(4,7-dimethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-(2-ethylsulfanylphenyl)methanone?
The InChIKey is ROAWUZREBLYLLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O3S2/c1-4-29-18-8-6-5-7-15(18)21(26)24-11-13-25(14-12-24)22-23-19-16(27-2)9-10-17(28-3)20(19)30-22/h5-10H,4,11-14H2,1-3H3.
What are the key properties of [4-(4,7-dimethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-(2-ethylsulfanylphenyl)methanone?
[4-(4,7-dimethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-(2-ethylsulfanylphenyl)methanone has a molecular weight of 443.59 g/mol, XLogP of 4.39, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4,7-dimethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-(2-ethylsulfanylphenyl)methanone is sourced from PubChem (CID 42524379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).