2-[4-[(3,3-difluoroazetidin-1-yl)methyl]phenyl]thiomorpholine-4-carboxamide

C15H19F2N3OS — CID 134584671

IUPAC2-[4-[(3,3-difluoroazetidin-1-yl)methyl]phenyl]thiomorpholine-4-carboxamide
SMILESNC(=O)N1CCSC(c2ccc(CN3CC(F)(F)C3)cc2)C1
InChIInChI=1S/C15H19F2N3OS/c16-15(17)9-19(10-15)7-11-1-3-12(4-2-11)13-8-20(14(18)21)5-6-22-13/h1-4,13H,5-10H2,(H2,18,21)
InChIKeyUYQOBUSYJJXEFZ-UHFFFAOYSA-N
MW327.40 g/mol
LogP2.31
Rot. Bonds3

About 2-[4-[(3,3-difluoroazetidin-1-yl)methyl]phenyl]thiomorpholine-4-carboxamide

2-[4-[(3,3-difluoroazetidin-1-yl)methyl]phenyl]thiomorpholine-4-carboxamide (PubChem CID 134584671) has the molecular formula C15H19F2N3OS and a molecular weight of 327.40 g/mol. Its IUPAC name is 2-[4-[(3,3-difluoroazetidin-1-yl)methyl]phenyl]thiomorpholine-4-carboxamide.

Molecular Properties

Compound Name2-[4-[(3,3-difluoroazetidin-1-yl)methyl]phenyl]thiomorpholine-4-carboxamide
PubChem CID134584671
Molecular FormulaC15H19F2N3OS
Molecular Weight327.40 g/mol
Exact Mass327.12
IUPAC Name2-[4-[(3,3-difluoroazetidin-1-yl)methyl]phenyl]thiomorpholine-4-carboxamide
SMILESNC(=O)N1CCSC(c2ccc(CN3CC(F)(F)C3)cc2)C1
InChIInChI=1S/C15H19F2N3OS/c16-15(17)9-19(10-15)7-11-1-3-12(4-2-11)13-8-20(14(18)21)5-6-22-13/h1-4,13H,5-10H2,(H2,18,21)
InChIKeyUYQOBUSYJJXEFZ-UHFFFAOYSA-N
XLogP2.31
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.40
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-Fluoro-2-methylphenyl)-4-propan-2-ylsulfanylpiperidine-1-carboxamide
CID 69462331
2-[4-(Trifluoromethyl)phenyl]piperidine-1-carboxamide
CID 69684810
2-[2-(Trifluoromethyl)phenyl]thiomorpholine-4-carboxamide
CID 134584475
1,1-Dioxo-2-[4-(trifluoromethyl)phenyl]-1,4-thiazinane-4-carboxamide
CID 134584551
2-(3-Fluorophenyl)thiomorpholine-4-carboxamide
CID 134584911
2-[4-[(4,4-Difluoropiperidin-1-yl)methyl]phenyl]thiomorpholine-4-carboxamide
CID 134584974
2-[4-(Trifluoromethyl)phenyl]azetidine-1-carboxamide
CID 140707316
2-(4-Fluoro-2-methylphenyl)-4-methylsulfanylpiperidine-1-carboxamide
CID 141079014
S-[1-carbamoyl-2-(4-fluoro-2-methylphenyl)piperidin-4-yl] ethanethioate
CID 142832622
(2R)-2-[4-(trifluoromethyl)phenyl]piperidine-1-carboxamide
CID 153710464
4-(2,2-difluoroethyl)-N-[(E)-4-methylsulfanylbut-3-en-2-yl]-2-phenylpiperidine-1-carboxamide
CID 170718387
N-[(E)-4-methylsulfanylbut-3-en-2-yl]-2-phenyl-4-(trifluoromethyl)piperidine-1-carboxamide
CID 170718572

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3,3-difluoroazetidin-1-yl)methyl]phenyl]thiomorpholine-4-carboxamide?
The IUPAC name of 2-[4-[(3,3-difluoroazetidin-1-yl)methyl]phenyl]thiomorpholine-4-carboxamide (CID 134584671) is 2-[4-[(3,3-difluoroazetidin-1-yl)methyl]phenyl]thiomorpholine-4-carboxamide.
What is the SMILES notation for 2-[4-[(3,3-difluoroazetidin-1-yl)methyl]phenyl]thiomorpholine-4-carboxamide?
The canonical SMILES for 2-[4-[(3,3-difluoroazetidin-1-yl)methyl]phenyl]thiomorpholine-4-carboxamide is NC(=O)N1CCSC(c2ccc(CN3CC(F)(F)C3)cc2)C1.
What is the InChIKey of 2-[4-[(3,3-difluoroazetidin-1-yl)methyl]phenyl]thiomorpholine-4-carboxamide?
The InChIKey is UYQOBUSYJJXEFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19F2N3OS/c16-15(17)9-19(10-15)7-11-1-3-12(4-2-11)13-8-20(14(18)21)5-6-22-13/h1-4,13H,5-10H2,(H2,18,21).
What are the key properties of 2-[4-[(3,3-difluoroazetidin-1-yl)methyl]phenyl]thiomorpholine-4-carboxamide?
2-[4-[(3,3-difluoroazetidin-1-yl)methyl]phenyl]thiomorpholine-4-carboxamide has a molecular weight of 327.40 g/mol, XLogP of 2.31, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3,3-difluoroazetidin-1-yl)methyl]phenyl]thiomorpholine-4-carboxamide is sourced from PubChem (CID 134584671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).