4-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-N-[(5-methylfuran-2-yl)methyl]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-amine

C22H22F3N7O2S — CID 58039983

IUPAC4-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-N-[(5-methylfuran-2-yl)methyl]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-amine
SMILESCc1ccc(CNc2nc(OCC(F)(F)F)nc(N3CCN(c4nc5ccccc5s4)CC3)n2)o1
InChIInChI=1S/C22H22F3N7O2S/c1-14-6-7-15(34-14)12-26-18-28-19(30-20(29-18)33-13-22(23,24)25)31-8-10-32(11-9-31)21-27-16-4-2-3-5-17(16)35-21/h2-7H,8-13H2,1H3,(H,26,28,29,30)
InChIKeyYDHSWKDPIJIHSF-UHFFFAOYSA-N
MW505.53 g/mol
LogP4.26
Rot. Bonds7

About 4-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-N-[(5-methylfuran-2-yl)methyl]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-amine

4-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-N-[(5-methylfuran-2-yl)methyl]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-amine (PubChem CID 58039983) has the molecular formula C22H22F3N7O2S and a molecular weight of 505.53 g/mol. Its IUPAC name is 4-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-N-[(5-methylfuran-2-yl)methyl]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-amine.

Molecular Properties

Compound Name4-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-N-[(5-methylfuran-2-yl)methyl]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-amine
PubChem CID58039983
Molecular FormulaC22H22F3N7O2S
Molecular Weight505.53 g/mol
Exact Mass505.15
IUPAC Name4-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-N-[(5-methylfuran-2-yl)methyl]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-amine
SMILESCc1ccc(CNc2nc(OCC(F)(F)F)nc(N3CCN(c4nc5ccccc5s4)CC3)n2)o1
InChIInChI=1S/C22H22F3N7O2S/c1-14-6-7-15(34-14)12-26-18-28-19(30-20(29-18)33-13-22(23,24)25)31-8-10-32(11-9-31)21-27-16-4-2-3-5-17(16)35-21/h2-7H,8-13H2,1H3,(H,26,28,29,30)
InChIKeyYDHSWKDPIJIHSF-UHFFFAOYSA-N
XLogP4.26
TPSA92.44 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.53
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 4-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-N-[(5-methylfuran-2-yl)methyl]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-N-[(5-methylfuran-2-yl)methyl]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-amine?
The IUPAC name of 4-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-N-[(5-methylfuran-2-yl)methyl]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-amine (CID 58039983) is 4-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-N-[(5-methylfuran-2-yl)methyl]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-amine.
What is the SMILES notation for 4-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-N-[(5-methylfuran-2-yl)methyl]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-amine?
The canonical SMILES for 4-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-N-[(5-methylfuran-2-yl)methyl]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-amine is Cc1ccc(CNc2nc(OCC(F)(F)F)nc(N3CCN(c4nc5ccccc5s4)CC3)n2)o1.
What is the InChIKey of 4-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-N-[(5-methylfuran-2-yl)methyl]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-amine?
The InChIKey is YDHSWKDPIJIHSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3N7O2S/c1-14-6-7-15(34-14)12-26-18-28-19(30-20(29-18)33-13-22(23,24)25)31-8-10-32(11-9-31)21-27-16-4-2-3-5-17(16)35-21/h2-7H,8-13H2,1H3,(H,26,28,29,30).
What are the key properties of 4-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-N-[(5-methylfuran-2-yl)methyl]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-amine?
4-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-N-[(5-methylfuran-2-yl)methyl]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-amine has a molecular weight of 505.53 g/mol, XLogP of 4.26, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-N-[(5-methylfuran-2-yl)methyl]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-amine is sourced from PubChem (CID 58039983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).