N-[(2,6-difluorophenyl)methyl]-5-[(3S)-dithiolan-3-yl]pentanamide

C15H19F2NOS2 — CID 97489011

IUPACN-[(2,6-difluorophenyl)methyl]-5-[(3S)-dithiolan-3-yl]pentanamide
SMILESO=C(CCCC[C@H]1CCSS1)NCc1c(F)cccc1F
InChIInChI=1S/C15H19F2NOS2/c16-13-5-3-6-14(17)12(13)10-18-15(19)7-2-1-4-11-8-9-20-21-11/h3,5-6,11H,1-2,4,7-10H2,(H,18,19)/t11-/m0/s1
InChIKeyUPPRSTVSWSKRFU-NSHDSACASA-N
MW331.45 g/mol
LogP4.30
Rot. Bonds7

About N-[(2,6-difluorophenyl)methyl]-5-[(3S)-dithiolan-3-yl]pentanamide

N-[(2,6-difluorophenyl)methyl]-5-[(3S)-dithiolan-3-yl]pentanamide (PubChem CID 97489011) has the molecular formula C15H19F2NOS2 and a molecular weight of 331.45 g/mol. Its IUPAC name is N-[(2,6-difluorophenyl)methyl]-5-[(3S)-dithiolan-3-yl]pentanamide.

Molecular Properties

Compound NameN-[(2,6-difluorophenyl)methyl]-5-[(3S)-dithiolan-3-yl]pentanamide
PubChem CID97489011
Molecular FormulaC15H19F2NOS2
Molecular Weight331.45 g/mol
Exact Mass331.09
IUPAC NameN-[(2,6-difluorophenyl)methyl]-5-[(3S)-dithiolan-3-yl]pentanamide
SMILESO=C(CCCC[C@H]1CCSS1)NCc1c(F)cccc1F
InChIInChI=1S/C15H19F2NOS2/c16-13-5-3-6-14(17)12(13)10-18-15(19)7-2-1-4-11-8-9-20-21-11/h3,5-6,11H,1-2,4,7-10H2,(H,18,19)/t11-/m0/s1
InChIKeyUPPRSTVSWSKRFU-NSHDSACASA-N
XLogP4.30
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.45
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-[(3S)-dithiolan-3-yl]-N-[(1-methylpyrrol-2-yl)methyl]pentanamide
CID 95990302
5-[(3R)-dithiolan-3-yl]-N-[(1-methylpyrrol-2-yl)methyl]pentanamide
CID 95990301
5-[(3R)-dithiolan-3-yl]-N-[(4-sulfamoylphenyl)methyl]pentanamide
CID 97424666
N-[2-[2-[5-(dithiolan-3-yl)pentanoylamino]ethylamino]ethyl]-2-hydroxybenzamide
CID 51348159
N-(1,3-benzodioxol-5-ylmethyl)-5-[(3R)-dithiolan-3-yl]pentanamide
CID 34673752
N-[(3,4-dimethoxyphenyl)methyl]-5-(dithiolan-3-yl)pentanamide
CID 51219100
5-(dithiolan-3-yl)-N-[2-[(2-hydroxyacetyl)amino]ethyl]pentanamide
CID 87772162
5-[(3S)-dithiolan-3-yl]-N-(3-hydroxypropyl)pentanamide
CID 96544742
5-(dithiolan-3-yl)-N-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]pentanamide
CID 55859159
5-(dithiolan-3-yl)-N-iodopentanamide
CID 90260241
N-[3-[2-[5-(dithiolan-3-yl)pentanoylamino]ethylamino]propyl]-2-hydroxybenzamide
CID 87273201
N-[2-[3-[5-(dithiolan-3-yl)pentanoylamino]propylamino]ethyl]-2-hydroxybenzamide
CID 87272371

Frequently Asked Questions

What is the IUPAC name of N-[(2,6-difluorophenyl)methyl]-5-[(3S)-dithiolan-3-yl]pentanamide?
The IUPAC name of N-[(2,6-difluorophenyl)methyl]-5-[(3S)-dithiolan-3-yl]pentanamide (CID 97489011) is N-[(2,6-difluorophenyl)methyl]-5-[(3S)-dithiolan-3-yl]pentanamide.
What is the SMILES notation for N-[(2,6-difluorophenyl)methyl]-5-[(3S)-dithiolan-3-yl]pentanamide?
The canonical SMILES for N-[(2,6-difluorophenyl)methyl]-5-[(3S)-dithiolan-3-yl]pentanamide is O=C(CCCC[C@H]1CCSS1)NCc1c(F)cccc1F.
What is the InChIKey of N-[(2,6-difluorophenyl)methyl]-5-[(3S)-dithiolan-3-yl]pentanamide?
The InChIKey is UPPRSTVSWSKRFU-NSHDSACASA-N. The full InChI is InChI=1S/C15H19F2NOS2/c16-13-5-3-6-14(17)12(13)10-18-15(19)7-2-1-4-11-8-9-20-21-11/h3,5-6,11H,1-2,4,7-10H2,(H,18,19)/t11-/m0/s1.
What are the key properties of N-[(2,6-difluorophenyl)methyl]-5-[(3S)-dithiolan-3-yl]pentanamide?
N-[(2,6-difluorophenyl)methyl]-5-[(3S)-dithiolan-3-yl]pentanamide has a molecular weight of 331.45 g/mol, XLogP of 4.30, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,6-difluorophenyl)methyl]-5-[(3S)-dithiolan-3-yl]pentanamide is sourced from PubChem (CID 97489011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).