(2S,3S)-N-[[2-methyl-6-(trifluoromethoxy)-1,3-benzothiazol-5-yl]methyl]-2-phenylpiperidin-3-amine

C21H22F3N3OS — CID 57033909

IUPAC(2S,3S)-N-[[2-methyl-6-(trifluoromethoxy)-1,3-benzothiazol-5-yl]methyl]-2-phenylpiperidin-3-amine
SMILESCc1nc2cc(CN[C@H]3CCCN[C@H]3c3ccccc3)c(OC(F)(F)F)cc2s1
InChIInChI=1S/C21H22F3N3OS/c1-13-27-17-10-15(18(11-19(17)29-13)28-21(22,23)24)12-26-16-8-5-9-25-20(16)14-6-3-2-4-7-14/h2-4,6-7,10-11,16,20,25-26H,5,8-9,12H2,1H3/t16-,20-/m0/s1
InChIKeyQSEXPTWAJLORPA-JXFKEZNVSA-N
MW421.49 g/mol
LogP5.09
Rot. Bonds5

About (2S,3S)-N-[[2-methyl-6-(trifluoromethoxy)-1,3-benzothiazol-5-yl]methyl]-2-phenylpiperidin-3-amine

(2S,3S)-N-[[2-methyl-6-(trifluoromethoxy)-1,3-benzothiazol-5-yl]methyl]-2-phenylpiperidin-3-amine (PubChem CID 57033909) has the molecular formula C21H22F3N3OS and a molecular weight of 421.49 g/mol. Its IUPAC name is (2S,3S)-N-[[2-methyl-6-(trifluoromethoxy)-1,3-benzothiazol-5-yl]methyl]-2-phenylpiperidin-3-amine.

Molecular Properties

Compound Name(2S,3S)-N-[[2-methyl-6-(trifluoromethoxy)-1,3-benzothiazol-5-yl]methyl]-2-phenylpiperidin-3-amine
PubChem CID57033909
Molecular FormulaC21H22F3N3OS
Molecular Weight421.49 g/mol
Exact Mass421.14
IUPAC Name(2S,3S)-N-[[2-methyl-6-(trifluoromethoxy)-1,3-benzothiazol-5-yl]methyl]-2-phenylpiperidin-3-amine
SMILESCc1nc2cc(CN[C@H]3CCCN[C@H]3c3ccccc3)c(OC(F)(F)F)cc2s1
InChIInChI=1S/C21H22F3N3OS/c1-13-27-17-10-15(18(11-19(17)29-13)28-21(22,23)24)12-26-16-8-5-9-25-20(16)14-6-3-2-4-7-14/h2-4,6-7,10-11,16,20,25-26H,5,8-9,12H2,1H3/t16-,20-/m0/s1
InChIKeyQSEXPTWAJLORPA-JXFKEZNVSA-N
XLogP5.09
TPSA46.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.49
LogP ≤ 55.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-N-[[2-methyl-6-(trifluoromethoxy)-1,3-benzothiazol-5-yl]methyl]-2-phenylpiperidin-3-amine?
The IUPAC name of (2S,3S)-N-[[2-methyl-6-(trifluoromethoxy)-1,3-benzothiazol-5-yl]methyl]-2-phenylpiperidin-3-amine (CID 57033909) is (2S,3S)-N-[[2-methyl-6-(trifluoromethoxy)-1,3-benzothiazol-5-yl]methyl]-2-phenylpiperidin-3-amine.
What is the SMILES notation for (2S,3S)-N-[[2-methyl-6-(trifluoromethoxy)-1,3-benzothiazol-5-yl]methyl]-2-phenylpiperidin-3-amine?
The canonical SMILES for (2S,3S)-N-[[2-methyl-6-(trifluoromethoxy)-1,3-benzothiazol-5-yl]methyl]-2-phenylpiperidin-3-amine is Cc1nc2cc(CN[C@H]3CCCN[C@H]3c3ccccc3)c(OC(F)(F)F)cc2s1.
What is the InChIKey of (2S,3S)-N-[[2-methyl-6-(trifluoromethoxy)-1,3-benzothiazol-5-yl]methyl]-2-phenylpiperidin-3-amine?
The InChIKey is QSEXPTWAJLORPA-JXFKEZNVSA-N. The full InChI is InChI=1S/C21H22F3N3OS/c1-13-27-17-10-15(18(11-19(17)29-13)28-21(22,23)24)12-26-16-8-5-9-25-20(16)14-6-3-2-4-7-14/h2-4,6-7,10-11,16,20,25-26H,5,8-9,12H2,1H3/t16-,20-/m0/s1.
What are the key properties of (2S,3S)-N-[[2-methyl-6-(trifluoromethoxy)-1,3-benzothiazol-5-yl]methyl]-2-phenylpiperidin-3-amine?
(2S,3S)-N-[[2-methyl-6-(trifluoromethoxy)-1,3-benzothiazol-5-yl]methyl]-2-phenylpiperidin-3-amine has a molecular weight of 421.49 g/mol, XLogP of 5.09, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-N-[[2-methyl-6-(trifluoromethoxy)-1,3-benzothiazol-5-yl]methyl]-2-phenylpiperidin-3-amine is sourced from PubChem (CID 57033909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).