2-(1-methyltetrazol-5-yl)sulfanyl-1-[3-[5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]piperidin-1-yl]ethanone

C18H18F3N7O2S — CID 121069104

IUPAC2-(1-methyltetrazol-5-yl)sulfanyl-1-[3-[5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]piperidin-1-yl]ethanone
SMILESCn1nnnc1SCC(=O)N1CCCC(c2nnc(-c3ccc(C(F)(F)F)cc3)o2)C1
InChIInChI=1S/C18H18F3N7O2S/c1-27-17(24-25-26-27)31-10-14(29)28-8-2-3-12(9-28)16-23-22-15(30-16)11-4-6-13(7-5-11)18(19,20)21/h4-7,12H,2-3,8-10H2,1H3
InChIKeyYOASOXCRQCFLFJ-UHFFFAOYSA-N
MW453.45 g/mol
LogP2.78
Rot. Bonds5

About 2-(1-methyltetrazol-5-yl)sulfanyl-1-[3-[5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]piperidin-1-yl]ethanone

2-(1-methyltetrazol-5-yl)sulfanyl-1-[3-[5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]piperidin-1-yl]ethanone (PubChem CID 121069104) has the molecular formula C18H18F3N7O2S and a molecular weight of 453.45 g/mol. Its IUPAC name is 2-(1-methyltetrazol-5-yl)sulfanyl-1-[3-[5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(1-methyltetrazol-5-yl)sulfanyl-1-[3-[5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]piperidin-1-yl]ethanone
PubChem CID121069104
Molecular FormulaC18H18F3N7O2S
Molecular Weight453.45 g/mol
Exact Mass453.12
IUPAC Name2-(1-methyltetrazol-5-yl)sulfanyl-1-[3-[5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]piperidin-1-yl]ethanone
SMILESCn1nnnc1SCC(=O)N1CCCC(c2nnc(-c3ccc(C(F)(F)F)cc3)o2)C1
InChIInChI=1S/C18H18F3N7O2S/c1-27-17(24-25-26-27)31-10-14(29)28-8-2-3-12(9-28)16-23-22-15(30-16)11-4-6-13(7-5-11)18(19,20)21/h4-7,12H,2-3,8-10H2,1H3
InChIKeyYOASOXCRQCFLFJ-UHFFFAOYSA-N
XLogP2.78
TPSA102.83 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.45
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

2-(4-fluorophenyl)sulfanyl-1-[3-[5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]piperidin-1-yl]ethanone
CID 121069241
5-[3-[5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]piperidine-1-carbonyl]pyran-2-one
CID 121069271
N-(4-tert-butylphenyl)-3-[5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]piperidine-1-carboxamide
CID 121069721
3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[3-[5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]piperidin-1-yl]propan-1-one
CID 121069121
(2,6-difluorophenyl)-[3-[5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]piperidin-1-yl]methanone
CID 121069158
(4-methylthiadiazol-5-yl)-[3-[5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]piperidin-1-yl]methanone
CID 121069233
(2-iodophenyl)-[3-[5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]piperidin-1-yl]methanone
CID 121069157
1-[(3S)-3-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]piperidin-1-yl]butan-1-one
CID 99963533
1,3-benzothiazol-2-yl-[3-[5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]piperidin-1-yl]methanone
CID 121069240
quinolin-2-yl-[3-[5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]piperidin-1-yl]methanone
CID 121069125
3-[3-[5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]piperidine-1-carbonyl]chromen-2-one
CID 121069268
(4-piperidin-1-ylsulfonylphenyl)-[3-[5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]piperidin-1-yl]methanone
CID 121069206

Frequently Asked Questions

What is the IUPAC name of 2-(1-methyltetrazol-5-yl)sulfanyl-1-[3-[5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]piperidin-1-yl]ethanone?
The IUPAC name of 2-(1-methyltetrazol-5-yl)sulfanyl-1-[3-[5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]piperidin-1-yl]ethanone (CID 121069104) is 2-(1-methyltetrazol-5-yl)sulfanyl-1-[3-[5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]piperidin-1-yl]ethanone.
What is the SMILES notation for 2-(1-methyltetrazol-5-yl)sulfanyl-1-[3-[5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]piperidin-1-yl]ethanone?
The canonical SMILES for 2-(1-methyltetrazol-5-yl)sulfanyl-1-[3-[5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]piperidin-1-yl]ethanone is Cn1nnnc1SCC(=O)N1CCCC(c2nnc(-c3ccc(C(F)(F)F)cc3)o2)C1.
What is the InChIKey of 2-(1-methyltetrazol-5-yl)sulfanyl-1-[3-[5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]piperidin-1-yl]ethanone?
The InChIKey is YOASOXCRQCFLFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F3N7O2S/c1-27-17(24-25-26-27)31-10-14(29)28-8-2-3-12(9-28)16-23-22-15(30-16)11-4-6-13(7-5-11)18(19,20)21/h4-7,12H,2-3,8-10H2,1H3.
What are the key properties of 2-(1-methyltetrazol-5-yl)sulfanyl-1-[3-[5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]piperidin-1-yl]ethanone?
2-(1-methyltetrazol-5-yl)sulfanyl-1-[3-[5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]piperidin-1-yl]ethanone has a molecular weight of 453.45 g/mol, XLogP of 2.78, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methyltetrazol-5-yl)sulfanyl-1-[3-[5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]piperidin-1-yl]ethanone is sourced from PubChem (CID 121069104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).