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

C17H23F2N3OS — CID 134584974

IUPAC2-[4-[(4,4-difluoropiperidin-1-yl)methyl]phenyl]thiomorpholine-4-carboxamide
SMILESNC(=O)N1CCSC(c2ccc(CN3CCC(F)(F)CC3)cc2)C1
InChIInChI=1S/C17H23F2N3OS/c18-17(19)5-7-21(8-6-17)11-13-1-3-14(4-2-13)15-12-22(16(20)23)9-10-24-15/h1-4,15H,5-12H2,(H2,20,23)
InChIKeyLDOQNFBMSILMRL-UHFFFAOYSA-N
MW355.45 g/mol
LogP3.09
Rot. Bonds3

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

2-[4-[(4,4-difluoropiperidin-1-yl)methyl]phenyl]thiomorpholine-4-carboxamide (PubChem CID 134584974) has the molecular formula C17H23F2N3OS and a molecular weight of 355.45 g/mol. Its IUPAC name is 2-[4-[(4,4-difluoropiperidin-1-yl)methyl]phenyl]thiomorpholine-4-carboxamide.

Molecular Properties

Compound Name2-[4-[(4,4-difluoropiperidin-1-yl)methyl]phenyl]thiomorpholine-4-carboxamide
PubChem CID134584974
Molecular FormulaC17H23F2N3OS
Molecular Weight355.45 g/mol
Exact Mass355.15
IUPAC Name2-[4-[(4,4-difluoropiperidin-1-yl)methyl]phenyl]thiomorpholine-4-carboxamide
SMILESNC(=O)N1CCSC(c2ccc(CN3CCC(F)(F)CC3)cc2)C1
InChIInChI=1S/C17H23F2N3OS/c18-17(19)5-7-21(8-6-17)11-13-1-3-14(4-2-13)15-12-22(16(20)23)9-10-24-15/h1-4,15H,5-12H2,(H2,20,23)
InChIKeyLDOQNFBMSILMRL-UHFFFAOYSA-N
XLogP3.09
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.45
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4,4-difluoropiperidin-1-yl)methyl]phenyl]thiomorpholine-4-carboxamide?
The IUPAC name of 2-[4-[(4,4-difluoropiperidin-1-yl)methyl]phenyl]thiomorpholine-4-carboxamide (CID 134584974) is 2-[4-[(4,4-difluoropiperidin-1-yl)methyl]phenyl]thiomorpholine-4-carboxamide.
What is the SMILES notation for 2-[4-[(4,4-difluoropiperidin-1-yl)methyl]phenyl]thiomorpholine-4-carboxamide?
The canonical SMILES for 2-[4-[(4,4-difluoropiperidin-1-yl)methyl]phenyl]thiomorpholine-4-carboxamide is NC(=O)N1CCSC(c2ccc(CN3CCC(F)(F)CC3)cc2)C1.
What is the InChIKey of 2-[4-[(4,4-difluoropiperidin-1-yl)methyl]phenyl]thiomorpholine-4-carboxamide?
The InChIKey is LDOQNFBMSILMRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23F2N3OS/c18-17(19)5-7-21(8-6-17)11-13-1-3-14(4-2-13)15-12-22(16(20)23)9-10-24-15/h1-4,15H,5-12H2,(H2,20,23).
What are the key properties of 2-[4-[(4,4-difluoropiperidin-1-yl)methyl]phenyl]thiomorpholine-4-carboxamide?
2-[4-[(4,4-difluoropiperidin-1-yl)methyl]phenyl]thiomorpholine-4-carboxamide has a molecular weight of 355.45 g/mol, XLogP of 3.09, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4,4-difluoropiperidin-1-yl)methyl]phenyl]thiomorpholine-4-carboxamide is sourced from PubChem (CID 134584974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).