(3S)-3-(2-benzyl-1,2,4-triazol-3-yl)-4-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]morpholine

C21H18F3N5OS — CID 124882819

IUPAC(3S)-3-(2-benzyl-1,2,4-triazol-3-yl)-4-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]morpholine
SMILESFC(F)(F)c1ccc2sc(N3CCOC[C@@H]3c3ncnn3Cc3ccccc3)nc2c1
InChIInChI=1S/C21H18F3N5OS/c22-21(23,24)15-6-7-18-16(10-15)27-20(31-18)28-8-9-30-12-17(28)19-25-13-26-29(19)11-14-4-2-1-3-5-14/h1-7,10,13,17H,8-9,11-12H2/t17-/m1/s1
InChIKeyGJYCYMMCYABYRG-QGZVFWFLSA-N
MW445.47 g/mol
LogP4.53
Rot. Bonds4

About (3S)-3-(2-benzyl-1,2,4-triazol-3-yl)-4-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]morpholine

(3S)-3-(2-benzyl-1,2,4-triazol-3-yl)-4-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]morpholine (PubChem CID 124882819) has the molecular formula C21H18F3N5OS and a molecular weight of 445.47 g/mol. Its IUPAC name is (3S)-3-(2-benzyl-1,2,4-triazol-3-yl)-4-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]morpholine.

Molecular Properties

Compound Name(3S)-3-(2-benzyl-1,2,4-triazol-3-yl)-4-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]morpholine
PubChem CID124882819
Molecular FormulaC21H18F3N5OS
Molecular Weight445.47 g/mol
Exact Mass445.12
IUPAC Name(3S)-3-(2-benzyl-1,2,4-triazol-3-yl)-4-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]morpholine
SMILESFC(F)(F)c1ccc2sc(N3CCOC[C@@H]3c3ncnn3Cc3ccccc3)nc2c1
InChIInChI=1S/C21H18F3N5OS/c22-21(23,24)15-6-7-18-16(10-15)27-20(31-18)28-8-9-30-12-17(28)19-25-13-26-29(19)11-14-4-2-1-3-5-14/h1-7,10,13,17H,8-9,11-12H2/t17-/m1/s1
InChIKeyGJYCYMMCYABYRG-QGZVFWFLSA-N
XLogP4.53
TPSA56.07 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.47
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

3-(2-benzyl-1,2,4-triazol-3-yl)-4-(1,3-thiazol-2-yl)morpholine
CID 154770896
(3S)-3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)-4-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]morpholine
CID 100758321
4-(3-phenylmorpholin-4-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]pyrimidin-2-amine
CID 69101761
2-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-1,3-benzothiazole
CID 37101288
1-[3-methyl-4-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]piperazin-1-yl]propan-2-ol
CID 133498164
2-thiophen-2-yl-4-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]morpholine
CID 133363493
2-(4-pyrrolidin-1-ylpiperidin-1-yl)-5-(trifluoromethyl)-1,3-benzothiazole
CID 133318192
(3R)-4-(6-chloro-2-methylpyrimidin-4-yl)-3-(2-phenyl-1,2,4-triazol-3-yl)morpholine
CID 124882773
2-[4-(methoxymethyl)piperidin-1-yl]-5-(trifluoromethyl)-1,3-benzothiazole
CID 133342919
(3-methyl-1,2-oxazol-5-yl)-[4-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]piperazin-1-yl]methanone
CID 133319033
4-[[3-(2-phenyl-1,2,4-triazol-3-yl)morpholin-4-yl]methyl]benzoic acid
CID 122034052
N-(1,4-dioxan-2-ylmethyl)-5-(trifluoromethyl)-1,3-benzothiazol-2-amine
CID 61024765

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(2-benzyl-1,2,4-triazol-3-yl)-4-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]morpholine?
The IUPAC name of (3S)-3-(2-benzyl-1,2,4-triazol-3-yl)-4-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]morpholine (CID 124882819) is (3S)-3-(2-benzyl-1,2,4-triazol-3-yl)-4-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]morpholine.
What is the SMILES notation for (3S)-3-(2-benzyl-1,2,4-triazol-3-yl)-4-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]morpholine?
The canonical SMILES for (3S)-3-(2-benzyl-1,2,4-triazol-3-yl)-4-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]morpholine is FC(F)(F)c1ccc2sc(N3CCOC[C@@H]3c3ncnn3Cc3ccccc3)nc2c1.
What is the InChIKey of (3S)-3-(2-benzyl-1,2,4-triazol-3-yl)-4-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]morpholine?
The InChIKey is GJYCYMMCYABYRG-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H18F3N5OS/c22-21(23,24)15-6-7-18-16(10-15)27-20(31-18)28-8-9-30-12-17(28)19-25-13-26-29(19)11-14-4-2-1-3-5-14/h1-7,10,13,17H,8-9,11-12H2/t17-/m1/s1.
What are the key properties of (3S)-3-(2-benzyl-1,2,4-triazol-3-yl)-4-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]morpholine?
(3S)-3-(2-benzyl-1,2,4-triazol-3-yl)-4-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]morpholine has a molecular weight of 445.47 g/mol, XLogP of 4.53, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(2-benzyl-1,2,4-triazol-3-yl)-4-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]morpholine is sourced from PubChem (CID 124882819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).