2-[6-[(3S)-3-[1-[[2-(trifluoromethyl)-3-pyridinyl]oxy]ethyl]piperidin-1-yl]pyrazin-2-yl]-1,3,4-thiadiazole

C19H19F3N6OS — CID 174214063

IUPAC2-[6-[(3S)-3-[1-[[2-(trifluoromethyl)-3-pyridinyl]oxy]ethyl]piperidin-1-yl]pyrazin-2-yl]-1,3,4-thiadiazole
SMILESCC(Oc1cccnc1C(F)(F)F)[C@H]1CCCN(c2cncc(-c3nncs3)n2)C1
InChIInChI=1S/C19H19F3N6OS/c1-12(29-15-5-2-6-24-17(15)19(20,21)22)13-4-3-7-28(10-13)16-9-23-8-14(26-16)18-27-25-11-30-18/h2,5-6,8-9,11-13H,3-4,7,10H2,1H3/t12?,13-/m0/s1
InChIKeyDAVPDVDEPBNBRD-ABLWVSNPSA-N
MW436.46 g/mol
LogP4.09
Rot. Bonds5

About 2-[6-[(3S)-3-[1-[[2-(trifluoromethyl)-3-pyridinyl]oxy]ethyl]piperidin-1-yl]pyrazin-2-yl]-1,3,4-thiadiazole

2-[6-[(3S)-3-[1-[[2-(trifluoromethyl)-3-pyridinyl]oxy]ethyl]piperidin-1-yl]pyrazin-2-yl]-1,3,4-thiadiazole (PubChem CID 174214063) has the molecular formula C19H19F3N6OS and a molecular weight of 436.46 g/mol. Its IUPAC name is 2-[6-[(3S)-3-[1-[[2-(trifluoromethyl)-3-pyridinyl]oxy]ethyl]piperidin-1-yl]pyrazin-2-yl]-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-[6-[(3S)-3-[1-[[2-(trifluoromethyl)-3-pyridinyl]oxy]ethyl]piperidin-1-yl]pyrazin-2-yl]-1,3,4-thiadiazole
PubChem CID174214063
Molecular FormulaC19H19F3N6OS
Molecular Weight436.46 g/mol
Exact Mass436.13
IUPAC Name2-[6-[(3S)-3-[1-[[2-(trifluoromethyl)-3-pyridinyl]oxy]ethyl]piperidin-1-yl]pyrazin-2-yl]-1,3,4-thiadiazole
SMILESCC(Oc1cccnc1C(F)(F)F)[C@H]1CCCN(c2cncc(-c3nncs3)n2)C1
InChIInChI=1S/C19H19F3N6OS/c1-12(29-15-5-2-6-24-17(15)19(20,21)22)13-4-3-7-28(10-13)16-9-23-8-14(26-16)18-27-25-11-30-18/h2,5-6,8-9,11-13H,3-4,7,10H2,1H3/t12?,13-/m0/s1
InChIKeyDAVPDVDEPBNBRD-ABLWVSNPSA-N
XLogP4.09
TPSA76.92 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.46
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

2-[6-[6-[[6-(trifluoromethyl)-2-pyridinyl]oxymethyl]-3-azabicyclo[3.1.0]hexan-3-yl]pyrazin-2-yl]-1,3,4-thiadiazole
CID 166104982
2-[6-(3-azabicyclo[3.1.0]hexan-3-yl)pyrazin-2-yl]-1,3,4-thiadiazole
CID 166104895
1-(2,2-difluoroethyl)-6-[(3R)-3-[(1R)-1-[2-(trifluoromethyl)phenoxy]ethyl]piperidin-1-yl]pyrazolo[3,4-b]pyrazine
CID 166104243
2-(5-methyl-1,2,3,6-tetrahydropyridin-4-yl)-6-[3-[[2-(trifluoromethyl)phenoxy]methyl]piperidin-1-yl]pyrazine;hydrochloride
CID 171774241
2-methyl-N-[(3R)-1-(6-propan-2-yloxypyrazin-2-yl)piperidin-3-yl]propanamide
CID 99600977
3-methoxy-2-(trifluoromethyl)pyridine;1-(3-methylcyclobutyl)-6-piperidin-1-ylpyrazolo[3,4-b]pyrazine
CID 166104726
N-methyl-1-(1-pyridin-2-ylpiperidin-3-yl)ethanamine
CID 63853005
1-(2,2-difluoroethyl)-6-[4-[[2-(trifluoromethyl)-3-pyridinyl]oxy]piperidin-1-yl]pyrazolo[3,4-b]pyrazine
CID 166105132
(3S)-N-methyl-1-pyrazin-2-ylpiperidin-3-amine
CID 94476433
1-(2,2-difluoroethyl)-6-[3-[[2-(trifluoromethyl)-3-pyridinyl]oxymethyl]piperidin-1-yl]pyrazolo[3,4-d]pyrimidine
CID 166104306
2-[3-(methoxymethyl)piperidin-1-yl]-6-propan-2-yloxypyrazine
CID 86797731
6-[3-(aminomethyl)piperidin-1-yl]-3-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-amine;6-(4-amino-4-phenylpiperidin-1-yl)-3-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-amine
CID 161213468

Frequently Asked Questions

What is the IUPAC name of 2-[6-[(3S)-3-[1-[[2-(trifluoromethyl)-3-pyridinyl]oxy]ethyl]piperidin-1-yl]pyrazin-2-yl]-1,3,4-thiadiazole?
The IUPAC name of 2-[6-[(3S)-3-[1-[[2-(trifluoromethyl)-3-pyridinyl]oxy]ethyl]piperidin-1-yl]pyrazin-2-yl]-1,3,4-thiadiazole (CID 174214063) is 2-[6-[(3S)-3-[1-[[2-(trifluoromethyl)-3-pyridinyl]oxy]ethyl]piperidin-1-yl]pyrazin-2-yl]-1,3,4-thiadiazole.
What is the SMILES notation for 2-[6-[(3S)-3-[1-[[2-(trifluoromethyl)-3-pyridinyl]oxy]ethyl]piperidin-1-yl]pyrazin-2-yl]-1,3,4-thiadiazole?
The canonical SMILES for 2-[6-[(3S)-3-[1-[[2-(trifluoromethyl)-3-pyridinyl]oxy]ethyl]piperidin-1-yl]pyrazin-2-yl]-1,3,4-thiadiazole is CC(Oc1cccnc1C(F)(F)F)[C@H]1CCCN(c2cncc(-c3nncs3)n2)C1.
What is the InChIKey of 2-[6-[(3S)-3-[1-[[2-(trifluoromethyl)-3-pyridinyl]oxy]ethyl]piperidin-1-yl]pyrazin-2-yl]-1,3,4-thiadiazole?
The InChIKey is DAVPDVDEPBNBRD-ABLWVSNPSA-N. The full InChI is InChI=1S/C19H19F3N6OS/c1-12(29-15-5-2-6-24-17(15)19(20,21)22)13-4-3-7-28(10-13)16-9-23-8-14(26-16)18-27-25-11-30-18/h2,5-6,8-9,11-13H,3-4,7,10H2,1H3/t12?,13-/m0/s1.
What are the key properties of 2-[6-[(3S)-3-[1-[[2-(trifluoromethyl)-3-pyridinyl]oxy]ethyl]piperidin-1-yl]pyrazin-2-yl]-1,3,4-thiadiazole?
2-[6-[(3S)-3-[1-[[2-(trifluoromethyl)-3-pyridinyl]oxy]ethyl]piperidin-1-yl]pyrazin-2-yl]-1,3,4-thiadiazole has a molecular weight of 436.46 g/mol, XLogP of 4.09, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[(3S)-3-[1-[[2-(trifluoromethyl)-3-pyridinyl]oxy]ethyl]piperidin-1-yl]pyrazin-2-yl]-1,3,4-thiadiazole is sourced from PubChem (CID 174214063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).