3-[3-(4-phenylpiperazin-1-yl)propyl]-6-(trifluoromethoxy)-1,3-benzothiazol-2-imine

C21H23F3N4OS — CID 10789056

IUPAC3-[3-(4-phenylpiperazin-1-yl)propyl]-6-(trifluoromethoxy)-1,3-benzothiazol-2-imine
SMILES[H]/N=c1\sc2cc(OC(F)(F)F)ccc2n1CCCN1CCN(c2ccccc2)CC1
InChIInChI=1S/C21H23F3N4OS/c22-21(23,24)29-17-7-8-18-19(15-17)30-20(25)28(18)10-4-9-26-11-13-27(14-12-26)16-5-2-1-3-6-16/h1-3,5-8,15,25H,4,9-14H2/b25-20-
InChIKeyFWERNMPKOWJWRZ-QQTULTPQSA-N
MW436.50 g/mol
LogP4.29
Rot. Bonds6

About 3-[3-(4-phenylpiperazin-1-yl)propyl]-6-(trifluoromethoxy)-1,3-benzothiazol-2-imine

3-[3-(4-phenylpiperazin-1-yl)propyl]-6-(trifluoromethoxy)-1,3-benzothiazol-2-imine (PubChem CID 10789056) has the molecular formula C21H23F3N4OS and a molecular weight of 436.50 g/mol. Its IUPAC name is 3-[3-(4-phenylpiperazin-1-yl)propyl]-6-(trifluoromethoxy)-1,3-benzothiazol-2-imine.

Molecular Properties

Compound Name3-[3-(4-phenylpiperazin-1-yl)propyl]-6-(trifluoromethoxy)-1,3-benzothiazol-2-imine
PubChem CID10789056
Molecular FormulaC21H23F3N4OS
Molecular Weight436.50 g/mol
Exact Mass436.15
IUPAC Name3-[3-(4-phenylpiperazin-1-yl)propyl]-6-(trifluoromethoxy)-1,3-benzothiazol-2-imine
SMILES[H]/N=c1\sc2cc(OC(F)(F)F)ccc2n1CCCN1CCN(c2ccccc2)CC1
InChIInChI=1S/C21H23F3N4OS/c22-21(23,24)29-17-7-8-18-19(15-17)30-20(25)28(18)10-4-9-26-11-13-27(14-12-26)16-5-2-1-3-6-16/h1-3,5-8,15,25H,4,9-14H2/b25-20-
InChIKeyFWERNMPKOWJWRZ-QQTULTPQSA-N
XLogP4.29
TPSA44.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.50
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-phenylpiperazin-1-yl)propyl]-6-(trifluoromethoxy)-1,3-benzothiazol-2-imine?
The IUPAC name of 3-[3-(4-phenylpiperazin-1-yl)propyl]-6-(trifluoromethoxy)-1,3-benzothiazol-2-imine (CID 10789056) is 3-[3-(4-phenylpiperazin-1-yl)propyl]-6-(trifluoromethoxy)-1,3-benzothiazol-2-imine.
What is the SMILES notation for 3-[3-(4-phenylpiperazin-1-yl)propyl]-6-(trifluoromethoxy)-1,3-benzothiazol-2-imine?
The canonical SMILES for 3-[3-(4-phenylpiperazin-1-yl)propyl]-6-(trifluoromethoxy)-1,3-benzothiazol-2-imine is [H]/N=c1\sc2cc(OC(F)(F)F)ccc2n1CCCN1CCN(c2ccccc2)CC1.
What is the InChIKey of 3-[3-(4-phenylpiperazin-1-yl)propyl]-6-(trifluoromethoxy)-1,3-benzothiazol-2-imine?
The InChIKey is FWERNMPKOWJWRZ-QQTULTPQSA-N. The full InChI is InChI=1S/C21H23F3N4OS/c22-21(23,24)29-17-7-8-18-19(15-17)30-20(25)28(18)10-4-9-26-11-13-27(14-12-26)16-5-2-1-3-6-16/h1-3,5-8,15,25H,4,9-14H2/b25-20-.
What are the key properties of 3-[3-(4-phenylpiperazin-1-yl)propyl]-6-(trifluoromethoxy)-1,3-benzothiazol-2-imine?
3-[3-(4-phenylpiperazin-1-yl)propyl]-6-(trifluoromethoxy)-1,3-benzothiazol-2-imine has a molecular weight of 436.50 g/mol, XLogP of 4.29, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-phenylpiperazin-1-yl)propyl]-6-(trifluoromethoxy)-1,3-benzothiazol-2-imine is sourced from PubChem (CID 10789056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).