N-[[(3S)-1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-2-prop-2-enylsulfanylacetamide

C16H20F2N2OS — CID 94812888

IUPACN-[[(3S)-1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-2-prop-2-enylsulfanylacetamide
SMILESC=CCSCC(=O)NC[C@@H]1CCN(c2ccc(F)c(F)c2)C1
InChIInChI=1S/C16H20F2N2OS/c1-2-7-22-11-16(21)19-9-12-5-6-20(10-12)13-3-4-14(17)15(18)8-13/h2-4,8,12H,1,5-7,9-11H2,(H,19,21)/t12-/m0/s1
InChIKeyDDVKGRAZJFBXMK-LBPRGKRZSA-N
MW326.41 g/mol
LogP2.83
Rot. Bonds7

About N-[[(3S)-1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-2-prop-2-enylsulfanylacetamide

N-[[(3S)-1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-2-prop-2-enylsulfanylacetamide (PubChem CID 94812888) has the molecular formula C16H20F2N2OS and a molecular weight of 326.41 g/mol. Its IUPAC name is N-[[(3S)-1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-2-prop-2-enylsulfanylacetamide.

Molecular Properties

Compound NameN-[[(3S)-1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-2-prop-2-enylsulfanylacetamide
PubChem CID94812888
Molecular FormulaC16H20F2N2OS
Molecular Weight326.41 g/mol
Exact Mass326.13
IUPAC NameN-[[(3S)-1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-2-prop-2-enylsulfanylacetamide
SMILESC=CCSCC(=O)NC[C@@H]1CCN(c2ccc(F)c(F)c2)C1
InChIInChI=1S/C16H20F2N2OS/c1-2-7-22-11-16(21)19-9-12-5-6-20(10-12)13-3-4-14(17)15(18)8-13/h2-4,8,12H,1,5-7,9-11H2,(H,19,21)/t12-/m0/s1
InChIKeyDDVKGRAZJFBXMK-LBPRGKRZSA-N
XLogP2.83
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.41
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze N-[[(3S)-1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-2-prop-2-enylsulfanylacetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[[(3R)-1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-2-(methylamino)acetamide
CID 100647189
(2E,4E)-N-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]hexa-2,4-dienamide
CID 51093935
N-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]morpholine-4-carboxamide
CID 60591659
N-[[(3S)-1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-2-(4-oxo-1,3-thiazolidin-3-yl)acetamide
CID 52511719
N-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-1-hydroxycyclopentane-1-carboxamide
CID 110908059
N-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-2-azabicyclo[2.2.1]heptane-2-carboxamide
CID 86849174
1-(1-cyclopropylpiperidin-4-yl)-3-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]urea
CID 51126571
N-[[(3S)-1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-1-(2-methylpropyl)piperidine-4-carboxamide
CID 95290703
1-[[(3R)-1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-3-[(3R)-1-methylpiperidin-3-yl]urea
CID 124839917
N-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-3,4-difluorobenzenesulfonamide
CID 86849113
1-[[(3R)-1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-3-[(2S,3R)-3-methoxybutan-2-yl]urea
CID 99858165
N-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-2,3-dihydroindole-1-carboxamide
CID 60591263

Frequently Asked Questions

What is the IUPAC name of N-[[(3S)-1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-2-prop-2-enylsulfanylacetamide?
The IUPAC name of N-[[(3S)-1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-2-prop-2-enylsulfanylacetamide (CID 94812888) is N-[[(3S)-1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-2-prop-2-enylsulfanylacetamide.
What is the SMILES notation for N-[[(3S)-1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-2-prop-2-enylsulfanylacetamide?
The canonical SMILES for N-[[(3S)-1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-2-prop-2-enylsulfanylacetamide is C=CCSCC(=O)NC[C@@H]1CCN(c2ccc(F)c(F)c2)C1.
What is the InChIKey of N-[[(3S)-1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-2-prop-2-enylsulfanylacetamide?
The InChIKey is DDVKGRAZJFBXMK-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H20F2N2OS/c1-2-7-22-11-16(21)19-9-12-5-6-20(10-12)13-3-4-14(17)15(18)8-13/h2-4,8,12H,1,5-7,9-11H2,(H,19,21)/t12-/m0/s1.
What are the key properties of N-[[(3S)-1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-2-prop-2-enylsulfanylacetamide?
N-[[(3S)-1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-2-prop-2-enylsulfanylacetamide has a molecular weight of 326.41 g/mol, XLogP of 2.83, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3S)-1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-2-prop-2-enylsulfanylacetamide is sourced from PubChem (CID 94812888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).