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

C24H23N3O3S2 — CID 69154922

IUPAC2-[4-[benzenesulfonyl(piperazin-1-yl)methyl]phenoxy]-1,3-benzothiazole
SMILESO=S(=O)(c1ccccc1)C(c1ccc(Oc2nc3ccccc3s2)cc1)N1CCNCC1
InChIInChI=1S/C24H23N3O3S2/c28-32(29,20-6-2-1-3-7-20)23(27-16-14-25-15-17-27)18-10-12-19(13-11-18)30-24-26-21-8-4-5-9-22(21)31-24/h1-13,23,25H,14-17H2
InChIKeyKPRMVTCFZJFODE-UHFFFAOYSA-N
MW465.60 g/mol
LogP4.47
Rot. Bonds6

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

2-[4-[benzenesulfonyl(piperazin-1-yl)methyl]phenoxy]-1,3-benzothiazole (PubChem CID 69154922) has the molecular formula C24H23N3O3S2 and a molecular weight of 465.60 g/mol. Its IUPAC name is 2-[4-[benzenesulfonyl(piperazin-1-yl)methyl]phenoxy]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[4-[benzenesulfonyl(piperazin-1-yl)methyl]phenoxy]-1,3-benzothiazole
PubChem CID69154922
Molecular FormulaC24H23N3O3S2
Molecular Weight465.60 g/mol
Exact Mass465.12
IUPAC Name2-[4-[benzenesulfonyl(piperazin-1-yl)methyl]phenoxy]-1,3-benzothiazole
SMILESO=S(=O)(c1ccccc1)C(c1ccc(Oc2nc3ccccc3s2)cc1)N1CCNCC1
InChIInChI=1S/C24H23N3O3S2/c28-32(29,20-6-2-1-3-7-20)23(27-16-14-25-15-17-27)18-10-12-19(13-11-18)30-24-26-21-8-4-5-9-22(21)31-24/h1-13,23,25H,14-17H2
InChIKeyKPRMVTCFZJFODE-UHFFFAOYSA-N
XLogP4.47
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.60
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[4-(1-piperazin-1-ylethoxy)phenoxy]-1,3-benzothiazole
CID 91560748
2-(4-chlorophenoxy)-1,3-benzothiazole
CID 11837172
2-[4-[2-piperidin-4-yl-2-(sulfamoylamino)ethyl]phenoxy]-1,3-benzothiazole;hydrochloride
CID 69146720
2-[4-[(4-methylsulfinylpiperazin-1-yl)methyl]phenoxy]-1,3-benzothiazole
CID 142996899
2-[(4-bromophenyl)-piperazin-1-ylmethyl]-1,3-benzothiazole
CID 4563390
1-[(S)-(4-methoxyphenyl)-phenylmethyl]piperazine
CID 7047760
2-piperazin-1-ylsulfonyl-1,3-benzothiazole;hydrochloride
CID 71645864
2-[4-[2-(azepan-1-yl)ethyl]phenoxy]-1,3-benzothiazole
CID 11451021
2-[(4-ethylphenyl)-piperazin-1-ylmethyl]-1,3-benzothiazole
CID 3458423
1-[(4-methoxyphenyl)-(3-phenoxyphenyl)methyl]piperazine
CID 3878375
2-[4-[(6-chloro-1,3-benzothiazol-2-yl)oxy]phenyl]-1-piperazin-1-ylethanone
CID 135312696
1-[1-benzothiophen-2-yl-(3-phenoxyphenyl)methyl]piperazine
CID 3909785

Frequently Asked Questions

What is the IUPAC name of 2-[4-[benzenesulfonyl(piperazin-1-yl)methyl]phenoxy]-1,3-benzothiazole?
The IUPAC name of 2-[4-[benzenesulfonyl(piperazin-1-yl)methyl]phenoxy]-1,3-benzothiazole (CID 69154922) is 2-[4-[benzenesulfonyl(piperazin-1-yl)methyl]phenoxy]-1,3-benzothiazole.
What is the SMILES notation for 2-[4-[benzenesulfonyl(piperazin-1-yl)methyl]phenoxy]-1,3-benzothiazole?
The canonical SMILES for 2-[4-[benzenesulfonyl(piperazin-1-yl)methyl]phenoxy]-1,3-benzothiazole is O=S(=O)(c1ccccc1)C(c1ccc(Oc2nc3ccccc3s2)cc1)N1CCNCC1.
What is the InChIKey of 2-[4-[benzenesulfonyl(piperazin-1-yl)methyl]phenoxy]-1,3-benzothiazole?
The InChIKey is KPRMVTCFZJFODE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3O3S2/c28-32(29,20-6-2-1-3-7-20)23(27-16-14-25-15-17-27)18-10-12-19(13-11-18)30-24-26-21-8-4-5-9-22(21)31-24/h1-13,23,25H,14-17H2.
What are the key properties of 2-[4-[benzenesulfonyl(piperazin-1-yl)methyl]phenoxy]-1,3-benzothiazole?
2-[4-[benzenesulfonyl(piperazin-1-yl)methyl]phenoxy]-1,3-benzothiazole has a molecular weight of 465.60 g/mol, XLogP of 4.47, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[benzenesulfonyl(piperazin-1-yl)methyl]phenoxy]-1,3-benzothiazole is sourced from PubChem (CID 69154922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).