(3-ethylsulfonylphenyl)-[4-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone

C22H25N3O4S2 — CID 41044349

IUPAC(3-ethylsulfonylphenyl)-[4-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
SMILESCCS(=O)(=O)c1cccc(C(=O)N2CCN(c3nc4c(OC)ccc(C)c4s3)CC2)c1
InChIInChI=1S/C22H25N3O4S2/c1-4-31(27,28)17-7-5-6-16(14-17)21(26)24-10-12-25(13-11-24)22-23-19-18(29-3)9-8-15(2)20(19)30-22/h5-9,14H,4,10-13H2,1-3H3
InChIKeyNYFXVLOENQXJEQ-UHFFFAOYSA-N
MW459.59 g/mol
LogP3.37
Rot. Bonds5

About (3-ethylsulfonylphenyl)-[4-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone

(3-ethylsulfonylphenyl)-[4-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone (PubChem CID 41044349) has the molecular formula C22H25N3O4S2 and a molecular weight of 459.59 g/mol. Its IUPAC name is (3-ethylsulfonylphenyl)-[4-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name(3-ethylsulfonylphenyl)-[4-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
PubChem CID41044349
Molecular FormulaC22H25N3O4S2
Molecular Weight459.59 g/mol
Exact Mass459.13
IUPAC Name(3-ethylsulfonylphenyl)-[4-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
SMILESCCS(=O)(=O)c1cccc(C(=O)N2CCN(c3nc4c(OC)ccc(C)c4s3)CC2)c1
InChIInChI=1S/C22H25N3O4S2/c1-4-31(27,28)17-7-5-6-16(14-17)21(26)24-10-12-25(13-11-24)22-23-19-18(29-3)9-8-15(2)20(19)30-22/h5-9,14H,4,10-13H2,1-3H3
InChIKeyNYFXVLOENQXJEQ-UHFFFAOYSA-N
XLogP3.37
TPSA79.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.59
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[4-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(3-methoxyphenyl)methanone
CID 7540160
[4-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-[3-(trifluoromethyl)phenyl]methanone
CID 41116747
N,N-diethyl-4-[4-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]benzenesulfonamide
CID 41116727
[4-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(4-methoxyphenyl)methanone
CID 7540163
N-[2-[4-(4,7-dimethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-3-ethylsulfonylbenzamide;hydrochloride
CID 44990477
[4-(4,7-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(4-ethylsulfonylphenyl)methanone
CID 42524635
1-[4-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]butan-1-one
CID 7540233
(3,4-diethoxyphenyl)-[4-(4,7-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 43982695
(2-iodophenyl)-[4-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 41116780
(2,5-dichlorothiophen-3-yl)-[4-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 41116764
[4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)phenyl]-[4-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 43981998
1-[4-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-methylpropan-1-one
CID 7540194

Frequently Asked Questions

What is the IUPAC name of (3-ethylsulfonylphenyl)-[4-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone?
The IUPAC name of (3-ethylsulfonylphenyl)-[4-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone (CID 41044349) is (3-ethylsulfonylphenyl)-[4-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone.
What is the SMILES notation for (3-ethylsulfonylphenyl)-[4-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone?
The canonical SMILES for (3-ethylsulfonylphenyl)-[4-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone is CCS(=O)(=O)c1cccc(C(=O)N2CCN(c3nc4c(OC)ccc(C)c4s3)CC2)c1.
What is the InChIKey of (3-ethylsulfonylphenyl)-[4-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone?
The InChIKey is NYFXVLOENQXJEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O4S2/c1-4-31(27,28)17-7-5-6-16(14-17)21(26)24-10-12-25(13-11-24)22-23-19-18(29-3)9-8-15(2)20(19)30-22/h5-9,14H,4,10-13H2,1-3H3.
What are the key properties of (3-ethylsulfonylphenyl)-[4-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone?
(3-ethylsulfonylphenyl)-[4-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone has a molecular weight of 459.59 g/mol, XLogP of 3.37, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3-ethylsulfonylphenyl)-[4-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone is sourced from PubChem (CID 41044349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).