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

C21H23N3O2S2 — CID 7578587

IUPAC(2-ethylsulfanylphenyl)-[4-(4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
SMILESCCSc1ccccc1C(=O)N1CCN(c2nc3c(OC)cccc3s2)CC1
InChIInChI=1S/C21H23N3O2S2/c1-3-27-17-9-5-4-7-15(17)20(25)23-11-13-24(14-12-23)21-22-19-16(26-2)8-6-10-18(19)28-21/h4-10H,3,11-14H2,1-2H3
InChIKeyNNWMORATUODPMN-UHFFFAOYSA-N
MW413.57 g/mol
LogP4.38
Rot. Bonds5

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

(2-ethylsulfanylphenyl)-[4-(4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone (PubChem CID 7578587) has the molecular formula C21H23N3O2S2 and a molecular weight of 413.57 g/mol. Its IUPAC name is (2-ethylsulfanylphenyl)-[4-(4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name(2-ethylsulfanylphenyl)-[4-(4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
PubChem CID7578587
Molecular FormulaC21H23N3O2S2
Molecular Weight413.57 g/mol
Exact Mass413.12
IUPAC Name(2-ethylsulfanylphenyl)-[4-(4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
SMILESCCSc1ccccc1C(=O)N1CCN(c2nc3c(OC)cccc3s2)CC1
InChIInChI=1S/C21H23N3O2S2/c1-3-27-17-9-5-4-7-15(17)20(25)23-11-13-24(14-12-23)21-22-19-16(26-2)8-6-10-18(19)28-21/h4-10H,3,11-14H2,1-2H3
InChIKeyNNWMORATUODPMN-UHFFFAOYSA-N
XLogP4.38
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.57
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[4-(4,7-dimethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-(2-ethylsulfanylphenyl)methanone
CID 42524379
(2-ethylsulfonylphenyl)-[4-(4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 41028536
[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
[4-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(2-ethylsulfanylphenyl)methanone
CID 41028400
[4-(4-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-(3-methoxynaphthalen-2-yl)methanone
CID 41116243
[4-(4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-(4-phenylphenyl)methanone
CID 41116057
[4-(4,5-dimethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-(2,3-dimethoxyphenyl)methanone
CID 43982081
[4-(4-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-(4-ethylsulfanylphenyl)methanone
CID 41044532
[4-(4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-(1-methylpyrazol-4-yl)methanone
CID 172903478
[4-(4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-(3-propan-2-ylsulfanylphenyl)methanone
CID 41147227
cyclopropyl-[4-(4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 7539384

Frequently Asked Questions

What is the IUPAC name of (2-ethylsulfanylphenyl)-[4-(4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone?
The IUPAC name of (2-ethylsulfanylphenyl)-[4-(4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone (CID 7578587) is (2-ethylsulfanylphenyl)-[4-(4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone.
What is the SMILES notation for (2-ethylsulfanylphenyl)-[4-(4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone?
The canonical SMILES for (2-ethylsulfanylphenyl)-[4-(4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone is CCSc1ccccc1C(=O)N1CCN(c2nc3c(OC)cccc3s2)CC1.
What is the InChIKey of (2-ethylsulfanylphenyl)-[4-(4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone?
The InChIKey is NNWMORATUODPMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O2S2/c1-3-27-17-9-5-4-7-15(17)20(25)23-11-13-24(14-12-23)21-22-19-16(26-2)8-6-10-18(19)28-21/h4-10H,3,11-14H2,1-2H3.
What are the key properties of (2-ethylsulfanylphenyl)-[4-(4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone?
(2-ethylsulfanylphenyl)-[4-(4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone has a molecular weight of 413.57 g/mol, XLogP of 4.38, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-ethylsulfanylphenyl)-[4-(4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone is sourced from PubChem (CID 7578587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).