2-morpholin-3-yl-1-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]ethanone;hydrochloride

C13H19ClF3N5O2S — CID 154893602

IUPAC2-morpholin-3-yl-1-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]ethanone;hydrochloride
SMILESCl.O=C(CC1COCCN1)N1CCN(c2nnc(C(F)(F)F)s2)CC1
InChIInChI=1S/C13H18F3N5O2S.ClH/c14-13(15,16)11-18-19-12(24-11)21-4-2-20(3-5-21)10(22)7-9-8-23-6-1-17-9;/h9,17H,1-8H2;1H
InChIKeyCWJOEWBLZFOLSE-UHFFFAOYSA-N
MW401.84 g/mol
LogP1.01
Rot. Bonds3

About 2-morpholin-3-yl-1-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]ethanone;hydrochloride

2-morpholin-3-yl-1-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]ethanone;hydrochloride (PubChem CID 154893602) has the molecular formula C13H19ClF3N5O2S and a molecular weight of 401.84 g/mol. Its IUPAC name is 2-morpholin-3-yl-1-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]ethanone;hydrochloride.

Molecular Properties

Compound Name2-morpholin-3-yl-1-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]ethanone;hydrochloride
PubChem CID154893602
Molecular FormulaC13H19ClF3N5O2S
Molecular Weight401.84 g/mol
Exact Mass401.09
IUPAC Name2-morpholin-3-yl-1-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]ethanone;hydrochloride
SMILESCl.O=C(CC1COCCN1)N1CCN(c2nnc(C(F)(F)F)s2)CC1
InChIInChI=1S/C13H18F3N5O2S.ClH/c14-13(15,16)11-18-19-12(24-11)21-4-2-20(3-5-21)10(22)7-9-8-23-6-1-17-9;/h9,17H,1-8H2;1H
InChIKeyCWJOEWBLZFOLSE-UHFFFAOYSA-N
XLogP1.01
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.84
LogP ≤ 51.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]ethanone
CID 126758394
1-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-2-morpholin-3-ylethanone
CID 70766726
methyl 5-oxo-5-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]-1,4-diazepan-1-yl]pentanoate
CID 91651214
1-(3-hydroxyazetidin-1-yl)-2-morpholin-3-ylethanone
CID 107217537
1-[4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-2-[(3R)-morpholin-3-yl]ethanone
CID 95728100
4-[1-[2-[(3R)-morpholin-3-yl]acetyl]piperidin-4-yl]oxybenzoic acid
CID 95710502
2-morpholin-3-ylacetic acid;hydrochloride
CID 13099576
[(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]methanone
CID 46972572
2-[1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]azetidin-3-yl]acetic acid
CID 114449392
4-(1,2,4-triazol-1-yl)-1-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]butan-1-one
CID 131918936
4-(2-morpholin-3-ylacetyl)thiomorpholine-3-carboxylic acid
CID 82904512
1-[4-(4-fluorophenoxy)piperidin-1-yl]-2-[(3S)-morpholin-3-yl]ethanone
CID 96581347

Frequently Asked Questions

What is the IUPAC name of 2-morpholin-3-yl-1-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]ethanone;hydrochloride?
The IUPAC name of 2-morpholin-3-yl-1-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]ethanone;hydrochloride (CID 154893602) is 2-morpholin-3-yl-1-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]ethanone;hydrochloride.
What is the SMILES notation for 2-morpholin-3-yl-1-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]ethanone;hydrochloride?
The canonical SMILES for 2-morpholin-3-yl-1-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]ethanone;hydrochloride is Cl.O=C(CC1COCCN1)N1CCN(c2nnc(C(F)(F)F)s2)CC1.
What is the InChIKey of 2-morpholin-3-yl-1-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]ethanone;hydrochloride?
The InChIKey is CWJOEWBLZFOLSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F3N5O2S.ClH/c14-13(15,16)11-18-19-12(24-11)21-4-2-20(3-5-21)10(22)7-9-8-23-6-1-17-9;/h9,17H,1-8H2;1H.
What are the key properties of 2-morpholin-3-yl-1-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]ethanone;hydrochloride?
2-morpholin-3-yl-1-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]ethanone;hydrochloride has a molecular weight of 401.84 g/mol, XLogP of 1.01, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-morpholin-3-yl-1-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]ethanone;hydrochloride is sourced from PubChem (CID 154893602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).