1-[4-(4,5-dimethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]butan-1-one

C17H23N3O3S — CID 7540427

IUPAC1-[4-(4,5-dimethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]butan-1-one
SMILESCCCC(=O)N1CCN(c2nc3c(OC)c(OC)ccc3s2)CC1
InChIInChI=1S/C17H23N3O3S/c1-4-5-14(21)19-8-10-20(11-9-19)17-18-15-13(24-17)7-6-12(22-2)16(15)23-3/h6-7H,4-5,8-11H2,1-3H3
InChIKeyDSISKYOCMRABIU-UHFFFAOYSA-N
MW349.46 g/mol
LogP2.76
Rot. Bonds5

About 1-[4-(4,5-dimethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]butan-1-one

1-[4-(4,5-dimethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]butan-1-one (PubChem CID 7540427) has the molecular formula C17H23N3O3S and a molecular weight of 349.46 g/mol. Its IUPAC name is 1-[4-(4,5-dimethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]butan-1-one.

Molecular Properties

Compound Name1-[4-(4,5-dimethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]butan-1-one
PubChem CID7540427
Molecular FormulaC17H23N3O3S
Molecular Weight349.46 g/mol
Exact Mass349.15
IUPAC Name1-[4-(4,5-dimethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]butan-1-one
SMILESCCCC(=O)N1CCN(c2nc3c(OC)c(OC)ccc3s2)CC1
InChIInChI=1S/C17H23N3O3S/c1-4-5-14(21)19-8-10-20(11-9-19)17-18-15-13(24-17)7-6-12(22-2)16(15)23-3/h6-7H,4-5,8-11H2,1-3H3
InChIKeyDSISKYOCMRABIU-UHFFFAOYSA-N
XLogP2.76
TPSA54.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.46
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[4-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]butan-1-one
CID 7540233
2-(benzenesulfonyl)-1-[4-(4,5-dimethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]ethanone
CID 43982084
[4-(4,5-dimethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-(2,3-dimethoxyphenyl)methanone
CID 43982081
[4-(4,5-dimethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-(3,5-dimethoxyphenyl)methanone
CID 41116878
[4-(4,5-dimethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-(2-iodophenyl)methanone
CID 41116919
N,N-dibutyl-4-[4-(4,5-dimethoxy-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]benzenesulfonamide
CID 43982071
1-[4-(5-chloro-4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-phenylethanone
CID 7540493
[4-(azepan-1-ylsulfonyl)phenyl]-[4-(4,5-dimethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 43982050
4-[4-(4,5-dimethoxy-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-N-ethyl-N-phenylbenzenesulfonamide
CID 43982079
(E)-N-[2-[4-(4,5-dimethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-3-phenylprop-2-enamide
CID 44897605
4-(benzenesulfonyl)-1-[4-(4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]butan-1-one
CID 18585773
1-[4-(4-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-methoxyphenyl)ethanone
CID 8719213

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4,5-dimethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]butan-1-one?
The IUPAC name of 1-[4-(4,5-dimethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]butan-1-one (CID 7540427) is 1-[4-(4,5-dimethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]butan-1-one.
What is the SMILES notation for 1-[4-(4,5-dimethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]butan-1-one?
The canonical SMILES for 1-[4-(4,5-dimethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]butan-1-one is CCCC(=O)N1CCN(c2nc3c(OC)c(OC)ccc3s2)CC1.
What is the InChIKey of 1-[4-(4,5-dimethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]butan-1-one?
The InChIKey is DSISKYOCMRABIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O3S/c1-4-5-14(21)19-8-10-20(11-9-19)17-18-15-13(24-17)7-6-12(22-2)16(15)23-3/h6-7H,4-5,8-11H2,1-3H3.
What are the key properties of 1-[4-(4,5-dimethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]butan-1-one?
1-[4-(4,5-dimethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]butan-1-one has a molecular weight of 349.46 g/mol, XLogP of 2.76, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4,5-dimethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]butan-1-one is sourced from PubChem (CID 7540427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).