N-[(1S)-1-(2,4-difluorophenyl)ethyl]-2-[methyl-[(3S)-thiolan-3-yl]amino]acetamide

C15H20F2N2OS — CID 98853448

IUPACN-[(1S)-1-(2,4-difluorophenyl)ethyl]-2-[methyl-[(3S)-thiolan-3-yl]amino]acetamide
SMILESC[C@H](NC(=O)CN(C)[C@H]1CCSC1)c1ccc(F)cc1F
InChIInChI=1S/C15H20F2N2OS/c1-10(13-4-3-11(16)7-14(13)17)18-15(20)8-19(2)12-5-6-21-9-12/h3-4,7,10,12H,5-6,8-9H2,1-2H3,(H,18,20)/t10-,12-/m0/s1
InChIKeyMGUBZYPGQFTAKL-JQWIXIFHSA-N
MW314.40 g/mol
LogP2.58
Rot. Bonds5

About N-[(1S)-1-(2,4-difluorophenyl)ethyl]-2-[methyl-[(3S)-thiolan-3-yl]amino]acetamide

N-[(1S)-1-(2,4-difluorophenyl)ethyl]-2-[methyl-[(3S)-thiolan-3-yl]amino]acetamide (PubChem CID 98853448) has the molecular formula C15H20F2N2OS and a molecular weight of 314.40 g/mol. Its IUPAC name is N-[(1S)-1-(2,4-difluorophenyl)ethyl]-2-[methyl-[(3S)-thiolan-3-yl]amino]acetamide.

Molecular Properties

Compound NameN-[(1S)-1-(2,4-difluorophenyl)ethyl]-2-[methyl-[(3S)-thiolan-3-yl]amino]acetamide
PubChem CID98853448
Molecular FormulaC15H20F2N2OS
Molecular Weight314.40 g/mol
Exact Mass314.13
IUPAC NameN-[(1S)-1-(2,4-difluorophenyl)ethyl]-2-[methyl-[(3S)-thiolan-3-yl]amino]acetamide
SMILESC[C@H](NC(=O)CN(C)[C@H]1CCSC1)c1ccc(F)cc1F
InChIInChI=1S/C15H20F2N2OS/c1-10(13-4-3-11(16)7-14(13)17)18-15(20)8-19(2)12-5-6-21-9-12/h3-4,7,10,12H,5-6,8-9H2,1-2H3,(H,18,20)/t10-,12-/m0/s1
InChIKeyMGUBZYPGQFTAKL-JQWIXIFHSA-N
XLogP2.58
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.40
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(2,4-difluorophenyl)ethyl]-2-[methyl-[(3S)-thiolan-3-yl]amino]acetamide?
The IUPAC name of N-[(1S)-1-(2,4-difluorophenyl)ethyl]-2-[methyl-[(3S)-thiolan-3-yl]amino]acetamide (CID 98853448) is N-[(1S)-1-(2,4-difluorophenyl)ethyl]-2-[methyl-[(3S)-thiolan-3-yl]amino]acetamide.
What is the SMILES notation for N-[(1S)-1-(2,4-difluorophenyl)ethyl]-2-[methyl-[(3S)-thiolan-3-yl]amino]acetamide?
The canonical SMILES for N-[(1S)-1-(2,4-difluorophenyl)ethyl]-2-[methyl-[(3S)-thiolan-3-yl]amino]acetamide is C[C@H](NC(=O)CN(C)[C@H]1CCSC1)c1ccc(F)cc1F.
What is the InChIKey of N-[(1S)-1-(2,4-difluorophenyl)ethyl]-2-[methyl-[(3S)-thiolan-3-yl]amino]acetamide?
The InChIKey is MGUBZYPGQFTAKL-JQWIXIFHSA-N. The full InChI is InChI=1S/C15H20F2N2OS/c1-10(13-4-3-11(16)7-14(13)17)18-15(20)8-19(2)12-5-6-21-9-12/h3-4,7,10,12H,5-6,8-9H2,1-2H3,(H,18,20)/t10-,12-/m0/s1.
What are the key properties of N-[(1S)-1-(2,4-difluorophenyl)ethyl]-2-[methyl-[(3S)-thiolan-3-yl]amino]acetamide?
N-[(1S)-1-(2,4-difluorophenyl)ethyl]-2-[methyl-[(3S)-thiolan-3-yl]amino]acetamide has a molecular weight of 314.40 g/mol, XLogP of 2.58, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(2,4-difluorophenyl)ethyl]-2-[methyl-[(3S)-thiolan-3-yl]amino]acetamide is sourced from PubChem (CID 98853448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).