2-[4-[2-[4-[(4-methylpiperazin-1-yl)methyl]piperidin-1-yl]ethyl]phenoxy]-1,3-benzothiazole

C26H34N4OS — CID 91111020

IUPAC2-[4-[2-[4-[(4-methylpiperazin-1-yl)methyl]piperidin-1-yl]ethyl]phenoxy]-1,3-benzothiazole
SMILESCN1CCN(CC2CCN(CCc3ccc(Oc4nc5ccccc5s4)cc3)CC2)CC1
InChIInChI=1S/C26H34N4OS/c1-28-16-18-30(19-17-28)20-22-11-14-29(15-12-22)13-10-21-6-8-23(9-7-21)31-26-27-24-4-2-3-5-25(24)32-26/h2-9,22H,10-20H2,1H3
InChIKeyOVFSUMGYOHTIQU-UHFFFAOYSA-N
MW450.65 g/mol
LogP4.59
Rot. Bonds7

About 2-[4-[2-[4-[(4-methylpiperazin-1-yl)methyl]piperidin-1-yl]ethyl]phenoxy]-1,3-benzothiazole

2-[4-[2-[4-[(4-methylpiperazin-1-yl)methyl]piperidin-1-yl]ethyl]phenoxy]-1,3-benzothiazole (PubChem CID 91111020) has the molecular formula C26H34N4OS and a molecular weight of 450.65 g/mol. Its IUPAC name is 2-[4-[2-[4-[(4-methylpiperazin-1-yl)methyl]piperidin-1-yl]ethyl]phenoxy]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[4-[2-[4-[(4-methylpiperazin-1-yl)methyl]piperidin-1-yl]ethyl]phenoxy]-1,3-benzothiazole
PubChem CID91111020
Molecular FormulaC26H34N4OS
Molecular Weight450.65 g/mol
Exact Mass450.25
IUPAC Name2-[4-[2-[4-[(4-methylpiperazin-1-yl)methyl]piperidin-1-yl]ethyl]phenoxy]-1,3-benzothiazole
SMILESCN1CCN(CC2CCN(CCc3ccc(Oc4nc5ccccc5s4)cc3)CC2)CC1
InChIInChI=1S/C26H34N4OS/c1-28-16-18-30(19-17-28)20-22-11-14-29(15-12-22)13-10-21-6-8-23(9-7-21)31-26-27-24-4-2-3-5-25(24)32-26/h2-9,22H,10-20H2,1H3
InChIKeyOVFSUMGYOHTIQU-UHFFFAOYSA-N
XLogP4.59
TPSA31.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.65
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[4-[2-[4-[(4-methylpiperazin-1-yl)methyl]piperidin-1-yl]ethyl]phenoxy]-1,3-benzothiazole with MolForge

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Related Compounds

2-[4-[2-(azepan-1-yl)ethyl]phenoxy]-1,3-benzothiazole
CID 11451021
[1-[2-[4-(1,3-benzothiazol-2-yloxy)phenyl]ethyl]piperidin-4-yl]-(4-ethylpiperazin-1-yl)methanone
CID 151591767
1-[1-[2-[4-(1,3-benzothiazol-2-yloxy)phenyl]ethyl]piperidin-4-yl]-3-methylbenzimidazol-2-one
CID 11190909
tert-butyl N-[1-[2-[4-(1,3-benzothiazol-2-yloxy)phenyl]ethyl]piperidin-4-yl]carbamate
CID 59989100
2-[4-[2-(4-benzylpiperidin-1-yl)ethoxy]phenoxy]-1,3-benzothiazole
CID 67303541
1-[[4-(1,3-benzothiazol-2-yloxy)phenyl]methyl]piperidin-4-amine
CID 11279222
3-[1-[2-[4-(1,3-benzothiazol-2-yloxy)phenyl]ethyl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 67302558
2-[4-[2-[3-(2-methyltetrazol-5-yl)piperidin-1-yl]ethyl]phenoxy]-1,3-benzothiazole
CID 59989110
2-[4-[2-(1,3,8-triazaspiro[4.5]decan-8-yl)ethyl]phenoxy]-1,3-benzothiazole
CID 141110870
1-[2-[4-[2-[4-(1,3-benzothiazol-2-yloxy)phenyl]ethyl]piperazin-1-yl]acetyl]pyrrolidin-2-one
CID 175095384
4-[1-[[4-(1,3-benzothiazol-2-yloxy)phenyl]methyl]piperidin-4-yl]butanoic acid
CID 91542676
2-[4-[(4-methylsulfinylpiperazin-1-yl)methyl]phenoxy]-1,3-benzothiazole
CID 142996899

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[4-[(4-methylpiperazin-1-yl)methyl]piperidin-1-yl]ethyl]phenoxy]-1,3-benzothiazole?
The IUPAC name of 2-[4-[2-[4-[(4-methylpiperazin-1-yl)methyl]piperidin-1-yl]ethyl]phenoxy]-1,3-benzothiazole (CID 91111020) is 2-[4-[2-[4-[(4-methylpiperazin-1-yl)methyl]piperidin-1-yl]ethyl]phenoxy]-1,3-benzothiazole.
What is the SMILES notation for 2-[4-[2-[4-[(4-methylpiperazin-1-yl)methyl]piperidin-1-yl]ethyl]phenoxy]-1,3-benzothiazole?
The canonical SMILES for 2-[4-[2-[4-[(4-methylpiperazin-1-yl)methyl]piperidin-1-yl]ethyl]phenoxy]-1,3-benzothiazole is CN1CCN(CC2CCN(CCc3ccc(Oc4nc5ccccc5s4)cc3)CC2)CC1.
What is the InChIKey of 2-[4-[2-[4-[(4-methylpiperazin-1-yl)methyl]piperidin-1-yl]ethyl]phenoxy]-1,3-benzothiazole?
The InChIKey is OVFSUMGYOHTIQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N4OS/c1-28-16-18-30(19-17-28)20-22-11-14-29(15-12-22)13-10-21-6-8-23(9-7-21)31-26-27-24-4-2-3-5-25(24)32-26/h2-9,22H,10-20H2,1H3.
What are the key properties of 2-[4-[2-[4-[(4-methylpiperazin-1-yl)methyl]piperidin-1-yl]ethyl]phenoxy]-1,3-benzothiazole?
2-[4-[2-[4-[(4-methylpiperazin-1-yl)methyl]piperidin-1-yl]ethyl]phenoxy]-1,3-benzothiazole has a molecular weight of 450.65 g/mol, XLogP of 4.59, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[4-[(4-methylpiperazin-1-yl)methyl]piperidin-1-yl]ethyl]phenoxy]-1,3-benzothiazole is sourced from PubChem (CID 91111020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).