2-thiomorpholin-3-yl-N-[4-[5-(trifluoromethyl)pyrazol-1-yl]phenyl]acetamide;hydrochloride

C16H18ClF3N4OS — CID 119937742

IUPAC2-thiomorpholin-3-yl-N-[4-[5-(trifluoromethyl)pyrazol-1-yl]phenyl]acetamide;hydrochloride
SMILESCl.O=C(CC1CSCCN1)Nc1ccc(-n2nccc2C(F)(F)F)cc1
InChIInChI=1S/C16H17F3N4OS.ClH/c17-16(18,19)14-5-6-21-23(14)13-3-1-11(2-4-13)22-15(24)9-12-10-25-8-7-20-12;/h1-6,12,20H,7-10H2,(H,22,24);1H
InChIKeyBRLFDSQWDVSBAN-UHFFFAOYSA-N
MW406.86 g/mol
LogP3.35
Rot. Bonds4

About 2-thiomorpholin-3-yl-N-[4-[5-(trifluoromethyl)pyrazol-1-yl]phenyl]acetamide;hydrochloride

2-thiomorpholin-3-yl-N-[4-[5-(trifluoromethyl)pyrazol-1-yl]phenyl]acetamide;hydrochloride (PubChem CID 119937742) has the molecular formula C16H18ClF3N4OS and a molecular weight of 406.86 g/mol. Its IUPAC name is 2-thiomorpholin-3-yl-N-[4-[5-(trifluoromethyl)pyrazol-1-yl]phenyl]acetamide;hydrochloride.

Molecular Properties

Compound Name2-thiomorpholin-3-yl-N-[4-[5-(trifluoromethyl)pyrazol-1-yl]phenyl]acetamide;hydrochloride
PubChem CID119937742
Molecular FormulaC16H18ClF3N4OS
Molecular Weight406.86 g/mol
Exact Mass406.08
IUPAC Name2-thiomorpholin-3-yl-N-[4-[5-(trifluoromethyl)pyrazol-1-yl]phenyl]acetamide;hydrochloride
SMILESCl.O=C(CC1CSCCN1)Nc1ccc(-n2nccc2C(F)(F)F)cc1
InChIInChI=1S/C16H17F3N4OS.ClH/c17-16(18,19)14-5-6-21-23(14)13-3-1-11(2-4-13)22-15(24)9-12-10-25-8-7-20-12;/h1-6,12,20H,7-10H2,(H,22,24);1H
InChIKeyBRLFDSQWDVSBAN-UHFFFAOYSA-N
XLogP3.35
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.86
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-piperidin-4-yl-N-[4-[5-(trifluoromethyl)pyrazol-1-yl]phenyl]acetamide
CID 119748787
N-[4-(2-oxoimidazolidin-1-yl)phenyl]-2-thiomorpholin-3-ylacetamide;hydrochloride
CID 119935848
2-thiomorpholin-3-yl-N-[4-(trifluoromethoxy)phenyl]acetamide;hydrochloride
CID 119934992
N-(4-pyrrolidin-1-ylphenyl)-2-thiomorpholin-3-ylacetamide
CID 66423032
N-(4-tert-butylphenyl)-2-thiomorpholin-3-ylacetamide;hydrochloride
CID 119934945
N-[4-(2-oxopyrrolidin-1-yl)phenyl]-2-thiomorpholin-3-ylacetamide;hydrochloride
CID 119935481
2-thiomorpholin-3-yl-N-[4-(trifluoromethylsulfanyl)phenyl]acetamide
CID 66420248
N-[2-(4-fluoroanilino)-2-oxoethyl]-2-thiomorpholin-3-ylacetamide;hydrochloride
CID 119938107
N-[4-(cyclopropylcarbamoylamino)phenyl]-2-thiomorpholin-3-ylacetamide;hydrochloride
CID 119935987
N-[4-[(2-morpholin-4-ylacetyl)amino]phenyl]-2-thiomorpholin-3-ylacetamide;dihydrochloride
CID 119940974
3-methyl-N-[4-[(2-thiomorpholin-3-ylacetyl)amino]phenyl]butanamide;hydrochloride
CID 119936028
N-(1-ethyl-6-oxo-3-pyridinyl)-2-thiomorpholin-3-ylacetamide
CID 66421642

Frequently Asked Questions

What is the IUPAC name of 2-thiomorpholin-3-yl-N-[4-[5-(trifluoromethyl)pyrazol-1-yl]phenyl]acetamide;hydrochloride?
The IUPAC name of 2-thiomorpholin-3-yl-N-[4-[5-(trifluoromethyl)pyrazol-1-yl]phenyl]acetamide;hydrochloride (CID 119937742) is 2-thiomorpholin-3-yl-N-[4-[5-(trifluoromethyl)pyrazol-1-yl]phenyl]acetamide;hydrochloride.
What is the SMILES notation for 2-thiomorpholin-3-yl-N-[4-[5-(trifluoromethyl)pyrazol-1-yl]phenyl]acetamide;hydrochloride?
The canonical SMILES for 2-thiomorpholin-3-yl-N-[4-[5-(trifluoromethyl)pyrazol-1-yl]phenyl]acetamide;hydrochloride is Cl.O=C(CC1CSCCN1)Nc1ccc(-n2nccc2C(F)(F)F)cc1.
What is the InChIKey of 2-thiomorpholin-3-yl-N-[4-[5-(trifluoromethyl)pyrazol-1-yl]phenyl]acetamide;hydrochloride?
The InChIKey is BRLFDSQWDVSBAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F3N4OS.ClH/c17-16(18,19)14-5-6-21-23(14)13-3-1-11(2-4-13)22-15(24)9-12-10-25-8-7-20-12;/h1-6,12,20H,7-10H2,(H,22,24);1H.
What are the key properties of 2-thiomorpholin-3-yl-N-[4-[5-(trifluoromethyl)pyrazol-1-yl]phenyl]acetamide;hydrochloride?
2-thiomorpholin-3-yl-N-[4-[5-(trifluoromethyl)pyrazol-1-yl]phenyl]acetamide;hydrochloride has a molecular weight of 406.86 g/mol, XLogP of 3.35, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-thiomorpholin-3-yl-N-[4-[5-(trifluoromethyl)pyrazol-1-yl]phenyl]acetamide;hydrochloride is sourced from PubChem (CID 119937742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).