2-[4-(benzenesulfonyl)piperazin-1-yl]-4-ethoxy-1,3-benzothiazole

C19H21N3O3S2 — CID 16936927

IUPAC2-[4-(benzenesulfonyl)piperazin-1-yl]-4-ethoxy-1,3-benzothiazole
SMILESCCOc1cccc2sc(N3CCN(S(=O)(=O)c4ccccc4)CC3)nc12
InChIInChI=1S/C19H21N3O3S2/c1-2-25-16-9-6-10-17-18(16)20-19(26-17)21-11-13-22(14-12-21)27(23,24)15-7-4-3-5-8-15/h3-10H,2,11-14H2,1H3
InChIKeyPIOHXHNXBQRKNF-UHFFFAOYSA-N
MW403.53 g/mol
LogP3.21
Rot. Bonds5

About 2-[4-(benzenesulfonyl)piperazin-1-yl]-4-ethoxy-1,3-benzothiazole

2-[4-(benzenesulfonyl)piperazin-1-yl]-4-ethoxy-1,3-benzothiazole (PubChem CID 16936927) has the molecular formula C19H21N3O3S2 and a molecular weight of 403.53 g/mol. Its IUPAC name is 2-[4-(benzenesulfonyl)piperazin-1-yl]-4-ethoxy-1,3-benzothiazole.

Molecular Properties

Compound Name2-[4-(benzenesulfonyl)piperazin-1-yl]-4-ethoxy-1,3-benzothiazole
PubChem CID16936927
Molecular FormulaC19H21N3O3S2
Molecular Weight403.53 g/mol
Exact Mass403.10
IUPAC Name2-[4-(benzenesulfonyl)piperazin-1-yl]-4-ethoxy-1,3-benzothiazole
SMILESCCOc1cccc2sc(N3CCN(S(=O)(=O)c4ccccc4)CC3)nc12
InChIInChI=1S/C19H21N3O3S2/c1-2-25-16-9-6-10-17-18(16)20-19(26-17)21-11-13-22(14-12-21)27(23,24)15-7-4-3-5-8-15/h3-10H,2,11-14H2,1H3
InChIKeyPIOHXHNXBQRKNF-UHFFFAOYSA-N
XLogP3.21
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.53
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[4-(4-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-phenylmethanone
CID 7539422
1-[4-(4-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-2,2-diphenylethanone
CID 41116220
4,7-dichloro-2-[4-(4-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-1,3-benzothiazole
CID 16941368
1-[4-(4-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-3-phenylpropan-1-one
CID 7539470
4-ethoxy-2-[4-(3-methylphenyl)piperazin-1-yl]-1,3-benzothiazole
CID 121081648
[4-(4-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-(4-phenoxyphenyl)methanone
CID 41116231
5-[4-(4-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-methylpyridazin-3-one
CID 171997624
3-[4-(4-ethoxy-1,3-benzothiazol-2-yl)-1,4-diazepan-1-yl]-1H-pyridazin-6-one
CID 171690635
4-chloro-2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-1,3-benzothiazole
CID 16937776
2-[4-(4-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-4-methoxy-7-methyl-1,3-benzothiazole
CID 16941369
[4-(4-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-(4-fluorophenyl)methanone
CID 7539432
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 2-[4-(benzenesulfonyl)piperazin-1-yl]-4-ethoxy-1,3-benzothiazole?
The IUPAC name of 2-[4-(benzenesulfonyl)piperazin-1-yl]-4-ethoxy-1,3-benzothiazole (CID 16936927) is 2-[4-(benzenesulfonyl)piperazin-1-yl]-4-ethoxy-1,3-benzothiazole.
What is the SMILES notation for 2-[4-(benzenesulfonyl)piperazin-1-yl]-4-ethoxy-1,3-benzothiazole?
The canonical SMILES for 2-[4-(benzenesulfonyl)piperazin-1-yl]-4-ethoxy-1,3-benzothiazole is CCOc1cccc2sc(N3CCN(S(=O)(=O)c4ccccc4)CC3)nc12.
What is the InChIKey of 2-[4-(benzenesulfonyl)piperazin-1-yl]-4-ethoxy-1,3-benzothiazole?
The InChIKey is PIOHXHNXBQRKNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O3S2/c1-2-25-16-9-6-10-17-18(16)20-19(26-17)21-11-13-22(14-12-21)27(23,24)15-7-4-3-5-8-15/h3-10H,2,11-14H2,1H3.
What are the key properties of 2-[4-(benzenesulfonyl)piperazin-1-yl]-4-ethoxy-1,3-benzothiazole?
2-[4-(benzenesulfonyl)piperazin-1-yl]-4-ethoxy-1,3-benzothiazole has a molecular weight of 403.53 g/mol, XLogP of 3.21, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(benzenesulfonyl)piperazin-1-yl]-4-ethoxy-1,3-benzothiazole is sourced from PubChem (CID 16936927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).