3-(4-methylpiperazin-1-yl)-5-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2-benzothiazole

C24H30N4OS — CID 44525716

IUPAC3-(4-methylpiperazin-1-yl)-5-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2-benzothiazole
SMILESCN1CCN(c2nsc3ccc(-c4ccc(OCCN5CCCC5)cc4)cc23)CC1
InChIInChI=1S/C24H30N4OS/c1-26-12-14-28(15-13-26)24-22-18-20(6-9-23(22)30-25-24)19-4-7-21(8-5-19)29-17-16-27-10-2-3-11-27/h4-9,18H,2-3,10-17H2,1H3
InChIKeyNBMDZGVXARLEQN-UHFFFAOYSA-N
MW422.60 g/mol
LogP4.19
Rot. Bonds6

About 3-(4-methylpiperazin-1-yl)-5-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2-benzothiazole

3-(4-methylpiperazin-1-yl)-5-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2-benzothiazole (PubChem CID 44525716) has the molecular formula C24H30N4OS and a molecular weight of 422.60 g/mol. Its IUPAC name is 3-(4-methylpiperazin-1-yl)-5-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2-benzothiazole.

Molecular Properties

Compound Name3-(4-methylpiperazin-1-yl)-5-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2-benzothiazole
PubChem CID44525716
Molecular FormulaC24H30N4OS
Molecular Weight422.60 g/mol
Exact Mass422.21
IUPAC Name3-(4-methylpiperazin-1-yl)-5-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2-benzothiazole
SMILESCN1CCN(c2nsc3ccc(-c4ccc(OCCN5CCCC5)cc4)cc23)CC1
InChIInChI=1S/C24H30N4OS/c1-26-12-14-28(15-13-26)24-22-18-20(6-9-23(22)30-25-24)19-4-7-21(8-5-19)29-17-16-27-10-2-3-11-27/h4-9,18H,2-3,10-17H2,1H3
InChIKeyNBMDZGVXARLEQN-UHFFFAOYSA-N
XLogP4.19
TPSA31.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.60
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[2-(4-phenylphenoxy)ethyl]piperidine
CID 58483683
2-[4-[3-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]propoxy]phenyl]-1,3-benzoxazole
CID 122196374
1-[2-[4-(4-fluoro-3-methoxyphenyl)phenoxy]ethyl]pyrrolidine
CID 70094877
3,4-dimethyl-6-[4-(3-piperidin-1-ylpropoxy)phenyl]quinoline
CID 145305813
1-[2-(4-propoxyphenoxy)ethyl]piperidine;hydrochloride
CID 3030633
1-[2-(4-ethoxyphenoxy)ethyl]pyrrolidine
CID 803619
1-[2-[4-(6-methoxy-3,4-dihydronaphthalen-1-yl)phenoxy]ethyl]pyrrolidine;hydrochloride
CID 142632919
1-methyl-4-[2-(4-prop-2-enoxyphenoxy)ethyl]piperazine;hydrochloride
CID 6457262
1-[2-(4-butan-2-yloxyphenoxy)ethyl]-4-methylpiperazine;hydrochloride
CID 2996187
2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyridine
CID 91805558
1-methyl-4-[3-(4-phenylphenoxy)propyl]piperazine;hydrochloride
CID 2995879
1-[2-(4-methoxyphenoxy)ethyl]azepane
CID 888209

Frequently Asked Questions

What is the IUPAC name of 3-(4-methylpiperazin-1-yl)-5-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2-benzothiazole?
The IUPAC name of 3-(4-methylpiperazin-1-yl)-5-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2-benzothiazole (CID 44525716) is 3-(4-methylpiperazin-1-yl)-5-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2-benzothiazole.
What is the SMILES notation for 3-(4-methylpiperazin-1-yl)-5-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2-benzothiazole?
The canonical SMILES for 3-(4-methylpiperazin-1-yl)-5-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2-benzothiazole is CN1CCN(c2nsc3ccc(-c4ccc(OCCN5CCCC5)cc4)cc23)CC1.
What is the InChIKey of 3-(4-methylpiperazin-1-yl)-5-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2-benzothiazole?
The InChIKey is NBMDZGVXARLEQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4OS/c1-26-12-14-28(15-13-26)24-22-18-20(6-9-23(22)30-25-24)19-4-7-21(8-5-19)29-17-16-27-10-2-3-11-27/h4-9,18H,2-3,10-17H2,1H3.
What are the key properties of 3-(4-methylpiperazin-1-yl)-5-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2-benzothiazole?
3-(4-methylpiperazin-1-yl)-5-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2-benzothiazole has a molecular weight of 422.60 g/mol, XLogP of 4.19, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylpiperazin-1-yl)-5-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2-benzothiazole is sourced from PubChem (CID 44525716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).